lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Brc1ccc(-c2noc(-c3ccccc3)n2)o1
InChIKey: MFTLYVBFNAAAHY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 291.1, ALogP 3.76, HBA 4, HBD 0, PSA 52.06, QED 0.72
Compound (SMILES): Cc1ccc(N(C(C)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1
InChIKey: VQQQIIXVNLNCTK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.97, ALogP 5.23, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)cc2c1
InChIKey: IHGDBIIOKIOQQL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.55, ALogP 4.3, HBA 9, HBD 1, PSA 102.33, QED 0.39
Compound (SMILES): COC(=O)c1cccc(NC(=O)CSc2nc(O)c(-c3ccccc3)c(O)n2)c1
InChIKey: WVDXMHCWXTVCGJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 411.44, ALogP 3.07, HBA 8, HBD 3, PSA 121.64, QED 0.32
Compound (SMILES): C=CCN(c1ccc(C(=O)NCCCn2ccnc2)cc1)S(C)(=O)=O
InChIKey: SLUVBROJOOCGHN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.46, ALogP 1.66, HBA 5, HBD 1, PSA 84.3, QED 0.54
Compound (SMILES): COc1ccc(CCNC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1OC
InChIKey: OABSNLRNISLIDT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 529.62, ALogP 1.65, HBA 8, HBD 1, PSA 116.17, QED 0.42
Compound (SMILES): CCOC(=O)C(O)(c1ccc(NC(=O)NC2CCCCC2)cc1)C(F)(F)F
InChIKey: XVNMWTYVELHPHA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 388.39, ALogP 3.45, HBA 4, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): Nc1nc(Nc2ccccc2)nc(NC2CCCCC2)c1[N+](=O)[O-]
InChIKey: HUQQFXXZYLVSBW-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5569 nM (pChEMBL 5.25)
Descriptors: MW 328.38, ALogP 3.46, HBA 7, HBD 3, PSA 119, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(-c2c(C(=O)O)c(C(=O)O)c3n2CSC3)cc1
InChIKey: CRYSLRRSVRPYHV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput counterscreen to identify inhibitors of TEM-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 345.42, ALogP 4.05, HBA 4, HBD 2, PSA 79.53, QED 0.88
Compound (SMILES): CCCCCCCc1c(C)nc(N2CCOCC2)nc1O
InChIKey: MIEXTCFOSLOJFZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.41, ALogP 2.84, HBA 5, HBD 1, PSA 58.48, QED 0.78
Compound (SMILES): COc1cccc(CNC(=O)CCS(=O)(=O)c2cccs2)c1
InChIKey: NKTGHBMRFYEIJM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 2.24, HBA 5, HBD 1, PSA 72.47, QED 0.84
Compound (SMILES): CC(=O)N(CCC1(C(C)C)CCOC(C)(C)C1)Cc1ccco1
InChIKey: HTHAQUXWPAMGNA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.46, ALogP 4.25, HBA 3, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): COC(=O)c1c(NC(=O)C2CC2)sc(C(=O)Nc2ccccc2)c1C
InChIKey: TWDZBLJIAXDQTH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 358.42, ALogP 3.44, HBA 5, HBD 2, PSA 84.5, QED 0.8
Compound (SMILES): O=C(Cn1ncc2c1-c1ccccc1OC2)N(Cc1ccco1)C1CCCCC1
InChIKey: YDHSXZKRPNZZCS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 391.47, ALogP 4.4, HBA 5, HBD 0, PSA 60.5, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NNc2cc(Cl)cc(Cl)c2)cc1
InChIKey: HXOQPDBCIZUPLU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.25, ALogP 5.05, HBA 2, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): Cc1c(C(=O)Nc2cccnc2)oc2ccc(Br)cc12
InChIKey: GKDNFYAZAYBRNF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.17, ALogP 4.15, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: NJWNORNAZVOXLX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.79, ALogP 2.46, HBA 3, HBD 0, PSA 53.76, QED 0.87
Compound (SMILES): Cc1cccc2sc(NC(=O)CN3C(=O)c4ccccc4C3=O)nc12
InChIKey: MDNSDWBRMYCHDV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.39, ALogP 2.84, HBA 5, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): CCCc1cc(=O)oc2cc(OCc3ccc(C(=O)O)cc3)ccc12
InChIKey: PSVAWTCLEAVBHQ-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2732 nM (pChEMBL 5.559999942779541)
Descriptors: MW 338.36, ALogP 4.02, HBA 4, HBD 1, PSA 76.74, QED 0.69
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1
InChIKey: VOKMQONHHUVXCL-DHZHZOJOSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.37, ALogP 3.09, HBA 5, HBD 1, PSA 81.7, QED 0.47
Compound (SMILES): O=C(Nc1cccnc1)c1ccco1
InChIKey: KNLDTIUTQAWHPW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 188.19, ALogP 1.93, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccco1)NC(=O)c1ccccc1
InChIKey: AJAPOZLDDRRELC-XDJHFCHBSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.42, ALogP 2.86, HBA 4, HBD 3, PSA 108.64, QED 0.5
Compound (SMILES): CC1Sc2ccc(S(=O)(=O)CCC(=O)Nc3ccccn3)cc2NC1=O
InChIKey: IPCHVARMOJOAIT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 391.47, ALogP 2.32, HBA 6, HBD 2, PSA 105.23, QED 0.81
Compound (SMILES): O=C(NN1C(=O)/C(=C/c2cccs2)SC1=S)c1cccnc1
InChIKey: ICEBWZPOFRUNSX-XFFZJAGNSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.45, ALogP 2.69, HBA 6, HBD 1, PSA 62.3, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3ccccn3)SC2=S)cc1
InChIKey: QUQSVWJJJRJGLK-UVTDQMKNSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 391.5, ALogP 2.48, HBA 6, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): CC1CN(c2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C)CC(C)O1
InChIKey: KJEFGOOESDWVPD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 452.34, ALogP 2.4, HBA 8, HBD 0, PSA 74.29, QED 0.61
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(C)s2)sc2c1CCN(C)C2
InChIKey: AFKBJYYIXJBBNK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.56, ALogP 2.8, HBA 9, HBD 1, PSA 84.42, QED 0.58
Compound (SMILES): CCc1nn(-c2ccccc2)c2c1-c1cc(OC)c(OC)cc1C1(N2)C(=O)Nc2ccccc21
InChIKey: NYDVTFYIJKDPEM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.51, ALogP 4.74, HBA 6, HBD 2, PSA 77.41, QED 0.47
Compound (SMILES): Cc1nc(-c2ccccn2)nc(S)c1Cl
InChIKey: OMVHUYAQBLWYAA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 237.72, ALogP 2.79, HBA 4, HBD 1, PSA 38.67, QED 0.61
Compound (SMILES): Cc1nnc(Nc2ccccn2)c2ccccc12
InChIKey: UBMVKYYQPGQSNS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 236.28, ALogP 3.08, HBA 4, HBD 1, PSA 50.7, QED 0.74
Compound (SMILES): CC1Cc2ccccc2N1C(=S)NC(=O)c1ccco1
InChIKey: JZDMADFZMXFNLP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.36, ALogP 2.75, HBA 3, HBD 1, PSA 45.48, QED 0.82
Compound (SMILES): COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OC)c1
InChIKey: URKHVUYECLWKLT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.31, ALogP 3.17, HBA 4, HBD 0, PSA 52.6, QED 0.64
Compound (SMILES): O=C(CCc1ccc(CCC(=O)c2cccs2)s1)c1cccs1
InChIKey: DCONDLFUVWVUOB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.52, ALogP 5.5, HBA 5, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): COc1cc(O)c(NC(C)=O)c2nonc12
InChIKey: LNKXBAAURKRSQC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 223.19, ALogP 0.9, HBA 6, HBD 2, PSA 97.48, QED 0.73
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCc4cccnc4)oc3nc2c1
InChIKey: OKUOVCIWUHICLI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.35, ALogP 3.31, HBA 5, HBD 1, PSA 77.25, QED 0.62
Compound (SMILES): Cn1nc(C(F)(F)F)c(CN2CC(C)(C)C2=O)c1N1CCOCC1
InChIKey: GFJKPQMXELBNIV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.35, ALogP 1.64, HBA 5, HBD 0, PSA 50.6, QED 0.78
Compound (SMILES): COC(=O)c1nnn(CC(=O)NC(=O)Nc2cccc(C)c2C)c1C(=O)OC
InChIKey: SNVMUUHCPJVPKO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.37, ALogP 0.82, HBA 9, HBD 2, PSA 141.51, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O
InChIKey: RCKAVJUONHDMIB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.59, ALogP 2.97, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1
InChIKey: HMKBAAOJDHGSEM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 463.33, ALogP 3.54, HBA 5, HBD 2, PSA 93.73, QED 0.61
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)Nc1nccs1
InChIKey: IJZCJHJETXLSBO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.43, ALogP 2.29, HBA 5, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): S=C(NCCc1ccccn1)Nc1ccccc1Cl
InChIKey: WQFKMIALTUTPMK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.81, ALogP 3.26, HBA 2, HBD 2, PSA 36.95, QED 0.85
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)c2c1C
InChIKey: RZZKYAKZVHKKAE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 470.04, ALogP 6.88, HBA 6, HBD 0, PSA 46.09, QED 0.24
Compound (SMILES): CSC1=C(C#N)C(c2cccs2)CC(=O)N1C
InChIKey: COYRUMDPMYWVPK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.38, ALogP 2.79, HBA 4, HBD 0, PSA 44.1, QED 0.82
Compound (SMILES): Cc1ccc(N=C(S)NCc2ccc(Cl)cc2)c(C)c1
InChIKey: NTONURKZJLUFAV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 304.85, ALogP 4.66, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): COc1cccc(CCNc2ccc(N3C(=O)CC(C)C3=O)cc2[N+](=O)[O-])c1
InChIKey: XAOIGIFEMNZJGU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.4, ALogP 3.16, HBA 6, HBD 1, PSA 101.78, QED 0.45
Compound (SMILES): COC(=O)CN(C)C(=O)CC1C(=O)NCCN1CC(C)(C)C
InChIKey: IUFFLARXVMCHAA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.4, ALogP -0.15, HBA 5, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CN(C)S(=O)(=O)c3c[nH]cn3)CC2)c1
InChIKey: ILJIHIIRVFMQJQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.5, ALogP 1, HBA 5, HBD 1, PSA 89.61, QED 0.82
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(N)s2)cc1
InChIKey: TUAWMVVZGWUDRP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 281.36, ALogP 2.2, HBA 7, HBD 1, PSA 78.1, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)CNC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)c1C
InChIKey: JVPHBRFLWFNKRQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.47, ALogP 3.81, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): c1ccc2c(COn3nnc4ccccc43)cccc2c1
InChIKey: LABYLHDKTXLLHI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.31, ALogP 3.21, HBA 4, HBD 0, PSA 39.94, QED 0.58
Compound (SMILES): N#Cc1c(N)n(-c2ccccc2)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: AERZRUQHHWAPSI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 306.28, ALogP 2.35, HBA 6, HBD 1, PSA 114.95, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=O)CSc1ncnc2sc3c(c12)CCC3
InChIKey: KGUDEUFYIMHWPK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.5, ALogP 3.92, HBA 6, HBD 2, PSA 92.18, QED 0.5
Compound (SMILES): CCCc1c(O)c2ccccc2n(-c2ccccc2)c1=O
InChIKey: MNICAKKRMSFVFM-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 279.34, ALogP 3.65, HBA 3, HBD 1, PSA 42.23, QED 0.79
Compound (SMILES): COCCCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccoc1C
InChIKey: GPFGQQDNVHKEIU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 443.55, ALogP 4.22, HBA 9, HBD 1, PSA 95.07, QED 0.31
Compound (SMILES): O=S(=O)(c1c(Cl)sc(Cl)c1Br)N1CCCC1
InChIKey: HFKBBEYOIHRJQW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.1, ALogP 3.6, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)C2c2cccs2)c1
InChIKey: WZHFWVSXYGJGNI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 396.42, ALogP 3.84, HBA 7, HBD 1, PSA 92.87, QED 0.66
Compound (SMILES): COc1ccc(-n2c(SCc3nnc(-c4ccccc4)o3)nnc2-c2ccccc2)cc1
InChIKey: YEKVYXVPJFEXRZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 441.52, ALogP 5.29, HBA 8, HBD 0, PSA 78.86, QED 0.32
Compound (SMILES): CCNc1nc(NC(C)C)nc(SCCOC(=O)c2ccccc2)n1
InChIKey: WMZXUMRLUCOIQS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 361.47, ALogP 3.07, HBA 8, HBD 2, PSA 89.03, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)C(=O)Nc2cccc3cccnc23)c(OC)c1
InChIKey: HLHNSWVZPRSJQW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 351.36, ALogP 2.83, HBA 5, HBD 2, PSA 89.55, QED 0.71
Compound (SMILES): Clc1ccc2nc(N3CCNCC3)nc(-c3ccccc3)c2c1
InChIKey: UQUXFXRMNTUFQA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1509 (Primary screen.), 1523 (Confirmation screen in triplicates.)]
Measurement: EC50 > 49800 nM (pChEMBL 4.302999973297119)
Descriptors: MW 324.82, ALogP 3.36, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3n[nH]c(C)n3)n2)cc1
InChIKey: IDNGUBXYOVOZGW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 10089 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 2.98, HBA 7, HBD 2, PSA 92.79, QED 0.66
Compound (SMILES): Cc1nc2cc(-c3cccs3)nn2c(NCC(C)(C)CN(C)C)c1C
InChIKey: UGODZDORNQOVFI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.53, ALogP 4.07, HBA 6, HBD 1, PSA 45.46, QED 0.72
Compound (SMILES): O=C(CSc1ccccn1)Nc1cccc(NC(=O)CSc2ccccn2)n1
InChIKey: UVXPRCRWCJIUPC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 411.51, ALogP 3.33, HBA 7, HBD 2, PSA 96.87, QED 0.55
Compound (SMILES): CCCCC(=O)Nc1ccccc1C#N
InChIKey: MVVVNBZBGWEGHF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 202.26, ALogP 2.69, HBA 2, HBD 1, PSA 52.89, QED 0.82
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2noc3c2CCc2ccccc2-3)c1
InChIKey: SPJJBIYSDPZGBZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.36, ALogP 3.9, HBA 4, HBD 1, PSA 72.2, QED 0.74
Compound (SMILES): CN1C(c2ccc(F)cc2)=CS/C1=C(\C#N)c1nnc2n1-c1ccccc1SC2
InChIKey: NOPJLNHXWAJIRQ-RCCKNPSSSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.51, ALogP 4.88, HBA 7, HBD 0, PSA 57.74, QED 0.55
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1cccnc1
InChIKey: BXHHWAOVEHCDHF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 426.93, ALogP 4.01, HBA 5, HBD 1, PSA 65.54, QED 0.68
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(O)nc3c2)cc(Cl)c1OCC(=O)NC(C)(C)C
InChIKey: FZLWTEVTMJNVEP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.91, ALogP 3.84, HBA 6, HBD 4, PSA 108.5, QED 0.45
Compound (SMILES): CSc1ncc(Cl)c(C(=O)Nc2nnc(SC/C=C/c3ccccc3)s2)n1
InChIKey: HBUXXZHNMJRZHR-VMPITWQZSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 435.99, ALogP 4.76, HBA 8, HBD 1, PSA 80.66, QED 0.33
Compound (SMILES): CCC(C)NC(=O)CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1
InChIKey: YAWWVWIJHRZVLD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 354.86, ALogP 3.14, HBA 5, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): CCOC(=O)N1CCC(N(CCN(C)C)C(S)=Nc2ccc(OCC)cc2)CC1
InChIKey: KPIDDAUZULAOES-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.6, ALogP 3.49, HBA 5, HBD 1, PSA 57.61, QED 0.39
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)cc1OC
InChIKey: DMFFTBJDDXUOMK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.46, ALogP 4.12, HBA 6, HBD 1, PSA 89.21, QED 0.54
Compound (SMILES): CCOC(=O)c1c(C)nn(S(=O)(=O)c2ccccc2)c1NCc1ccccc1
InChIKey: RWRNEPPQPQYAHI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.47, ALogP 3.22, HBA 7, HBD 1, PSA 90.29, QED 0.61
Compound (SMILES): O=C(NCc1ccco1)C1CC(=O)N(CCc2ccccc2)C1
InChIKey: MDXJRRVXLAYWDZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.37, ALogP 1.99, HBA 3, HBD 1, PSA 62.55, QED 0.89
Compound (SMILES): COC(=O)c1nonc1NCn1nnc2ccccc21
InChIKey: PNYIKQAWHSSETM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 274.24, ALogP 0.67, HBA 9, HBD 1, PSA 107.96, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccccc1C(=O)NCc1ccccc1Cl
InChIKey: CPBAAXCUAHGTCA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.82, ALogP 2.64, HBA 3, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): CC(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1
InChIKey: HMGSDRPMQHCLAL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.55, ALogP 2.98, HBA 4, HBD 2, PSA 78.51, QED 0.72
Compound (SMILES): O=C(NNc1ccccn1)c1ccc(Cl)nc1
InChIKey: SBKOJQWCJQEWMA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 248.67, ALogP 1.89, HBA 4, HBD 2, PSA 66.91, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCCC2)cc1
InChIKey: LBVZZSIYJLGNTR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 406.51, ALogP 3.97, HBA 6, HBD 0, PSA 86.95, QED 0.65
Compound (SMILES): O=C1CCCC(O)=C1C1NCCc2ccccc21
InChIKey: ICRXRMSBNBVACL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 243.31, ALogP 2.44, HBA 3, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(NC(C)=O)s1
InChIKey: FPWZHUQEYFFTEI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 198.25, ALogP 1.66, HBA 3, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): Cn1c2ccc(Cl)cc2c2nc3ccccc3nc21
InChIKey: NXJNINUNSFIGJN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 267.72, ALogP 3.93, HBA 3, HBD 0, PSA 30.71, QED 0.48
Compound (SMILES): O=C(CSc1nccn1-c1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1
InChIKey: ANNWRJXOLOYOMV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.25, ALogP 5.57, HBA 5, HBD 0, PSA 47.78, QED 0.39
Compound (SMILES): CCOC(=O)c1cc(-c2csc(COc3ccccc3Cl)n2)on1
InChIKey: BRFMRTIBMQHSBP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.81, ALogP 4.21, HBA 7, HBD 0, PSA 74.45, QED 0.61
Compound (SMILES): O=C(NCC1COCCO1)c1cc(COc2ccc(F)cc2F)on1
InChIKey: YBHRJZYABGQPPE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.31, ALogP 1.68, HBA 6, HBD 1, PSA 82.82, QED 0.85
Compound (SMILES): O=C(OCC(=O)c1c[nH]c2ccccc12)C1=COCCO1
InChIKey: KSXODRRYMIDHJJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.27, ALogP 1.78, HBA 5, HBD 1, PSA 77.62, QED 0.68
Compound (SMILES): O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCCC1
InChIKey: UPFSLVQIPVPNCA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 288.13, ALogP 2.93, HBA 2, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): COc1ccc(CN2C(=O)c3cccnc3C2Nc2cc(Cl)c(OC)cc2OC)cc1
InChIKey: ANPZRIIPBPENIC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 439.9, ALogP 4.53, HBA 6, HBD 1, PSA 72.92, QED 0.58
Compound (SMILES): COC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCC(C)C2
InChIKey: VCOFQHYEUCQCLG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.46, ALogP 1.93, HBA 6, HBD 1, PSA 67.87, QED 0.84
Compound (SMILES): Cc1nc(C(=O)NNC(=O)c2ccccc2Cl)c(C(F)(F)F)o1
InChIKey: CFJZDSDGYJXYMB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.68, ALogP 2.73, HBA 4, HBD 2, PSA 84.23, QED 0.82
Compound (SMILES): CCOC(=O)c1cnc2c(Cl)cc(Cl)cc2c1NCCOCCO
InChIKey: RYSFVGSJQVKXTN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 373.24, ALogP 3.14, HBA 6, HBD 2, PSA 80.68, QED 0.55
Compound (SMILES): O=C(O)c1ccc(CSc2nnc(COc3ccc(Cl)cc3Cl)o2)cc1
InChIKey: YXEQVFLGSOQPJN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 411.27, ALogP 4.95, HBA 6, HBD 1, PSA 85.45, QED 0.55
Compound (SMILES): O=C1CN(C(=O)CNCc2ccc(Cl)cc2)c2ccccc2N1
InChIKey: XCMZYSTUIOIWMV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.79, ALogP 2.41, HBA 3, HBD 2, PSA 61.44, QED 0.91
Compound (SMILES): Cn1c(NNC(=O)c2c(F)cccc2F)cc(=O)n(C)c1=O
InChIKey: QVONDIKDXJVFGF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.26, ALogP 0.12, HBA 6, HBD 2, PSA 85.13, QED 0.79
Compound (SMILES): Clc1ccc(-c2cn3c([n+]2-c2ccccc2)SCC3)cc1.[Cl-]
InChIKey: IEBRDJPJZWEOSF-UHFFFAOYSA-M
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.83, ALogP 4.19, HBA 2, HBD 0, PSA 8.81, QED 0.64