lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1OCc1cc(C(=O)N(C)CCC2CCCCO2)no1
InChIKey: GEGALIGBNXCNKA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.44, ALogP 3.29, HBA 6, HBD 0, PSA 74.03, QED 0.71
Compound (SMILES): Cn1cnnc1Sc1ccc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIKey: WFYCSJJDYKEAGN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 441.56, ALogP 4.21, HBA 7, HBD 1, PSA 102.95, QED 0.51
Compound (SMILES): Cc1cc(C)c2c(N)c(-c3nnc(SCc4ccc(Cl)cc4)n3C)sc2n1
InChIKey: XQORHTCYFZNITQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.98, ALogP 5.24, HBA 7, HBD 1, PSA 69.62, QED 0.46
Compound (SMILES): Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2c[nH]c3ccccc23)cc1
InChIKey: MNFSSPFFWLCPPS-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 532.63, ALogP 3.3, HBA 7, HBD 4, PSA 156.43, QED 0.27
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1
InChIKey: VQJHAUTZLYRLOM-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 451.55, ALogP 4.26, HBA 5, HBD 1, PSA 88.6, QED 0.61
Compound (SMILES): O=c1c2c3c(sc2nc2n1CCCC2)CCC3
InChIKey: RQFKWTAEJKRDBY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 246.33, ALogP 2.28, HBA 4, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): Cc1ccc2nc(Nc3ncc4c(n3)CCCC4=O)nc(C)c2c1
InChIKey: OCWNRGGAYHHHSI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.37, ALogP 3.3, HBA 6, HBD 1, PSA 80.66, QED 0.78
Compound (SMILES): N#Cc1cnc2nc(SCc3ccccc3)nn2c1
InChIKey: VOESKOBYSHUQCO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 267.32, ALogP 2.29, HBA 6, HBD 0, PSA 66.87, QED 0.68
Compound (SMILES): COc1ccc(CCc2nnc(CCC(=O)N(C)Cc3ccnc4ccccc34)o2)cc1
InChIKey: HVMUFQLVZXSVPS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.51, ALogP 4, HBA 6, HBD 0, PSA 81.35, QED 0.4
Compound (SMILES): Cc1ccsc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: OZEMJVUFCRVYKP-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 424.5, ALogP 1.87, HBA 7, HBD 1, PSA 102.01, QED 0.71
Compound (SMILES): COC(=O)C(C)Oc1cc(OC(C)C(=O)OC)c2c(C)c(Cl)c(=O)oc2c1
InChIKey: ACTSPIHLGHIAGG-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 398.8, ALogP 2.64, HBA 8, HBD 0, PSA 101.27, QED 0.54
Compound (SMILES): Cc1cc(OCC(O)CNC(C)c2ccccc2)ccc1C(C)C.Cl
InChIKey: FFOSDKREXSPUFW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.47, ALogP 4.21, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): CCC(c1nnc(SCCNCCO)n1CCN1CCOCC1)N(C)C.O=C(O)C(=O)O
InChIKey: ZONGEOMRPHGXGK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.57, ALogP 0.3, HBA 9, HBD 2, PSA 78.68, QED 0.39
Compound (SMILES): CC(=O)c1cnc2nc(SCc3ccc(C)cc3)nn2c1C
InChIKey: WICKLTAHPHDPPH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.4, ALogP 3.24, HBA 6, HBD 0, PSA 60.15, QED 0.55
Compound (SMILES): O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccccc1F
InChIKey: QZKVVYHKKXUASC-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 332.72, ALogP 4.17, HBA 4, HBD 2, PSA 80.05, QED 0.75
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2ccccc2)C1
InChIKey: KGOLSZMWZMESBB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 254.31, ALogP 0.36, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): C=Cc1cccc(NC(=O)COc2ccccc2)c1
InChIKey: YDVWOTQFSDQVAP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)C1
InChIKey: GBEPLFGTVCECGW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.66, ALogP 2.15, HBA 3, HBD 1, PSA 69.97, QED 0.88
Compound (SMILES): O=C1CC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)N1
InChIKey: JBYAZBOJMWNBCV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.2, ALogP 1.53, HBA 4, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): O=c1c2c3nc4ccccc4nc3n(-c3cccc(F)c3)c2ncn1Cc1ccc2c(c1)OCO2
InChIKey: JNJWZADKAALSEC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 465.44, ALogP 4.2, HBA 8, HBD 0, PSA 84.06, QED 0.39
Compound (SMILES): O=C(CN1C(=O)CCC1=O)Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1
InChIKey: FACJIGMGANKJEW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.45, ALogP 3.69, HBA 6, HBD 1, PSA 88.6, QED 0.63
Compound (SMILES): CCN1C(=O)C(=C/C=C/c2ccco2)C(=O)N(CC)C1=S
InChIKey: ZNPAAXBUUDAILM-FNORWQNLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.37, ALogP 2.21, HBA 4, HBD 0, PSA 53.76, QED 0.49
Compound (SMILES): N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1
InChIKey: SVUHUYGWTQBFBG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.47, ALogP 1.63, HBA 8, HBD 2, PSA 114.37, QED 0.47
Compound (SMILES): Nc1nc(NCc2c(F)cccc2Cl)nn1-c1ccccc1
InChIKey: DNOGGSGNTZOYFV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 317.76, ALogP 3.25, HBA 5, HBD 2, PSA 68.76, QED 0.77
Compound (SMILES): COc1ccc(-c2[nH]nc3c2C(c2ccoc2)C(C#N)=C(N)O3)cc1
InChIKey: BFSQCCRPEGKUFZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.34, ALogP 2.9, HBA 6, HBD 2, PSA 110.09, QED 0.76
Compound (SMILES): CN(C)N=C(S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: PBKMOQKLVMSLBX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.49, ALogP 2.04, HBA 4, HBD 2, PSA 65.01, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSCc1c(Cl)cccc1Cl
InChIKey: RYVGOUWFJQCQDU-BQYQJAHWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.31, ALogP 4.96, HBA 4, HBD 1, PSA 72.24, QED 0.29
Compound (SMILES): Oc1cc(-c2ccccc2)c2ccccc2n1
InChIKey: QKQNVNSIRYIHDD-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 221.26, ALogP 3.61, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): FC(F)(F)c1cccc(OCCOCCn2cncn2)c1
InChIKey: ILZYUUFSWRGJKD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.27, ALogP 2.39, HBA 5, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1OC
InChIKey: PRZAZSOTCCFFDC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.86, ALogP 3.93, HBA 7, HBD 1, PSA 99.89, QED 0.51
Compound (SMILES): O=C(CNc1cccc(Cl)c1)NNC(=S)NCc1ccccc1
InChIKey: MHTFJEWUXMDVHW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.86, ALogP 2.45, HBA 3, HBD 4, PSA 65.19, QED 0.49
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSCC(=O)O)c1
InChIKey: ZTTUDSTYLXFRRI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.32, ALogP 1.46, HBA 5, HBD 2, PSA 84.86, QED 0.79
Compound (SMILES): CC(C)CCN1C(=O)CC(NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O
InChIKey: GHXANEXBEOADEE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 436.53, ALogP 0.88, HBA 6, HBD 2, PSA 115.89, QED 0.46
Compound (SMILES): CC(=O)c1sc(NCCOc2ccc(C)cc2)nc1C
InChIKey: JWTPPVAJYSZIMF-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 = 100 nM (pChEMBL 7)
Descriptors: MW 290.39, ALogP 3.45, HBA 5, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): Cc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)c3cccs3)cc2)cc1C
InChIKey: WJORSSVNROHJBX-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 437.52, ALogP 5.3, HBA 6, HBD 1, PSA 81.7, QED 0.36
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)o2)cc1
InChIKey: FKCWHMHZAOMMDK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.94, ALogP 4.21, HBA 6, HBD 1, PSA 105.4, QED 0.61
Compound (SMILES): COc1ccc(C2SCC(=O)Nc3c2c(C)nn3C2CCOC(C)(C)C2)cc1
InChIKey: WFSCFDJYVYIFDV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 401.53, ALogP 4.1, HBA 6, HBD 1, PSA 65.38, QED 0.84
Compound (SMILES): Cc1c(O)ccc2c3c(c(=O)oc12)CCC(C)C3
InChIKey: GOVCMCBRRHXKQX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.29, ALogP 2.93, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): COCCNC(=O)c1c(N)n(CCCn2ccnc2)c2nc3ccccc3nc12
InChIKey: WOLGJFGVGSWRLT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.45, ALogP 1.83, HBA 8, HBD 2, PSA 112.88, QED 0.44
Compound (SMILES): COCCNC(=O)COC(=O)CSCc1nc2ccccc2s1
InChIKey: FIANYCRVTUCHBM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.45, ALogP 1.84, HBA 7, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): COc1ccc(-n2cnc3scc(-c4ccccc4)c3c2=O)cc1
InChIKey: LYYSGMYNSDWZJR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.4, ALogP 4.12, HBA 5, HBD 0, PSA 44.12, QED 0.57
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: SWLRYCVMAYAAOJ-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 309.37, ALogP 2.69, HBA 4, HBD 1, PSA 56.03, QED 0.81
Compound (SMILES): CC1CC(NC(=O)N(C)C)N(C)C(=O)N1
InChIKey: SCKOURIILZUGMP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 214.27, ALogP 0.02, HBA 2, HBD 2, PSA 64.68, QED 0.65
Compound (SMILES): CCOC(=O)c1sc2nc(NC(=O)C(C)(C)C)sc2c1C
InChIKey: KCSRKENIMADSPF-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 326.44, ALogP 3.83, HBA 6, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1ccc(OC)cc1
InChIKey: USCYISVHGLJBMO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.34, ALogP 3.19, HBA 5, HBD 2, PSA 76.66, QED 0.85
Compound (SMILES): CCCCN1c2ccccc2N(CCCO)c2cc(C)nnc21
InChIKey: IHHJHOMBZIWVOJ-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 312.42, ALogP 3.56, HBA 5, HBD 1, PSA 52.49, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(Cl)C(=O)c1ccccc1
InChIKey: RFIUGDGFTQKRBC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 308.16, ALogP 3.77, HBA 2, HBD 1, PSA 46.17, QED 0.53
Compound (SMILES): CC(=O)Nc1nonc1-c1nc2ccccc2n1C
InChIKey: JHTMMJOGBQFEQW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 257.25, ALogP 1.58, HBA 6, HBD 1, PSA 85.84, QED 0.75
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cc2ccccc2oc1=O
InChIKey: GGVQZJOOYOZHDY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.74, ALogP 3.38, HBA 3, HBD 1, PSA 59.31, QED 0.75
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)ncn1
InChIKey: BBIVAVCFAWEIQZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 442.54, ALogP 3.44, HBA 6, HBD 2, PSA 110.28, QED 0.71
Compound (SMILES): Cl.O=C(OCCN1CCCCC1)c1ccc(Cl)cc1
InChIKey: DNLYCPVWGZSXTQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 267.76, ALogP 2.98, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O=C(C1CCCN(c2nnc(-n3cccc3)s2)C1)N1CCN(c2ccccc2)CC1
InChIKey: CIWNIJJEDQFTNQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.56, ALogP 2.89, HBA 7, HBD 0, PSA 57.5, QED 0.65
Compound (SMILES): CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1N=C(S)NCC1CCCO1
InChIKey: RPCYZVLILVOASO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 443.57, ALogP 4.42, HBA 5, HBD 3, PSA 81.18, QED 0.3
Compound (SMILES): Cc1ccc2nc(-c3ccc(N4C(=O)CC(N5CCC(C(N)=O)CC5)C4=O)cc3)sc2c1
InChIKey: MYIYWTCWSIRUSE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 448.55, ALogP 3.1, HBA 6, HBD 1, PSA 96.6, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nncs3)CC2)cc1
InChIKey: SLEFIMSHCAHECW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 398.54, ALogP 1.47, HBA 7, HBD 0, PSA 83.47, QED 0.71
Compound (SMILES): Cc1cc(-c2ccco2)n(-c2ccccc2)n1
InChIKey: NJIDXZDMTBYMNS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 224.26, ALogP 3.44, HBA 3, HBD 0, PSA 30.96, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1NC(=O)COc1ccc2c(c1)OCO2
InChIKey: AWAWZAROLUEMGA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 314.3, ALogP 1.53, HBA 5, HBD 2, PSA 99.88, QED 0.87
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(CC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: VSMHGSGLCNLQJA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.56, ALogP 3.1, HBA 4, HBD 2, PSA 78.67, QED 0.75
Compound (SMILES): COc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccc(C)cc3C)c2N)cc1OC
InChIKey: HLIQMBYGWAEQEZ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 452.52, ALogP 2.11, HBA 8, HBD 3, PSA 133.39, QED 0.45
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CCCC1
InChIKey: FUBYWYMUNNOOGE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.49, ALogP 2.21, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): O=Cc1ccc(-c2ccccc2C(=O)O)o1
InChIKey: IOKDFDKKAQANIA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 216.19, ALogP 2.46, HBA 3, HBD 1, PSA 67.51, QED 0.8
Compound (SMILES): CN(C)c1ccc(N=Nc2nc3ccccc3n2C)cc1
InChIKey: CVKZBNTUFRIIRC-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 279.35, ALogP 4.05, HBA 5, HBD 0, PSA 45.78, QED 0.68
Compound (SMILES): O=S1(=O)CCC(S(=O)(=O)N2CCCCCC2)C1
InChIKey: FQWRTAYXCRQAHY-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 281.4, ALogP 0.38, HBA 4, HBD 0, PSA 71.52, QED 0.73
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2ccccc2NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1
InChIKey: MENIIXYXSODVSN-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 439.49, ALogP 4.57, HBA 5, HBD 2, PSA 118.41, QED 0.43
Compound (SMILES): C(#CCN1CCOCC1)COC/C=C/c1ccccc1.Cl
InChIKey: JDBISTPYEWEBCK-MLBSPLJJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.36, ALogP 2.05, HBA 3, HBD 0, PSA 21.7, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(-c3cccs3)n2C)o1
InChIKey: AAHHTLQERBOQHF-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 319.41, ALogP 3.42, HBA 7, HBD 0, PSA 60.92, QED 0.53
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CCCCC2)nc1)c1ccco1
InChIKey: HVMIWSJUHYGFGO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.36, ALogP 3.45, HBA 4, HBD 2, PSA 84.23, QED 0.91
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIKey: IHBNFJKYLUBWKS-FPYGCLRLSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 456.93, ALogP 3.45, HBA 6, HBD 0, PSA 79.16, QED 0.39
Compound (SMILES): Cc1cccc(NC(c2ccc(C)s2)c2ccc3ccc(C)nc3c2O)n1
InChIKey: XRBPURWCUNERFH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.5, ALogP 5.52, HBA 5, HBD 2, PSA 58.04, QED 0.49
Compound (SMILES): CCC(CC)=NNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIKey: SPDWKSMTHVEVET-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.34, ALogP 1.83, HBA 6, HBD 2, PSA 127.69, QED 0.47
Compound (SMILES): CN(CCC#N)C(=O)COC(=O)c1cc(Cl)cc(Cl)c1N
InChIKey: YQSHRYDMBUPHCR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.17, ALogP 2.1, HBA 5, HBD 1, PSA 96.42, QED 0.66
Compound (SMILES): COc1cc(CNCCO)cc(Cl)c1OCc1ccccc1Cl.Cl
InChIKey: DLFUMNKPRNVHHW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.25, ALogP 3.66, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C=O)o2)cc1
InChIKey: CTFUCNXKRYTIQE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 251.26, ALogP 1.41, HBA 4, HBD 1, PSA 90.37, QED 0.83
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]n2)c(O)c1
InChIKey: IJWVXRMJAYKQCY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 300.75, ALogP 4.11, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): COc1ccccc1-c1coc2cc(OC(=O)N3CCOCC3)ccc2c1=O
InChIKey: JNZZTADBAUPBLB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 381.38, ALogP 3.3, HBA 6, HBD 0, PSA 78.21, QED 0.69
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: HRYWZYLFBFAFPD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.97, ALogP 2.84, HBA 5, HBD 1, PSA 86.37, QED 0.6
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCO3)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: LCDZYFXHKKUFAR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 395.4, ALogP 2.93, HBA 7, HBD 1, PSA 97.83, QED 0.69
Compound (SMILES): Cc1ccc(N/C=C/C(=O)c2sc(-c3ccccc3)nc2C)cc1
InChIKey: IWZSEUPKWOUSBQ-OUKQBFOZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.44, ALogP 5.24, HBA 4, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): Cc1cc(C)c2nc(NNC(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)sc2c1
InChIKey: LZVBTZGFYLELRU-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for agonists of galanin receptor 2 (GalR2): a cell-based high-throughput screening assay for activators of beta-lactamase activity. (Class of assay: confirmatory) [Related pubchem assays: 864, 803 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 472.64, ALogP 4.34, HBA 6, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): CC(C)OC(=O)C(=O)NNc1ccccc1
InChIKey: KGHPYESRXGRSND-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 222.24, ALogP 1.08, HBA 4, HBD 2, PSA 67.43, QED 0.46
Compound (SMILES): COC(=O)c1ccccc1NC(=O)COc1ccccc1[N+](=O)[O-]
InChIKey: IHUDHHYDTDVMPJ-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 330.3, ALogP 2.4, HBA 6, HBD 1, PSA 107.77, QED 0.49
Compound (SMILES): COc1ccccc1Nc1nc(NCc2ccco2)nc(N)c1[N+](=O)[O-]
InChIKey: FQANZQDONBVFDT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.34, ALogP 2.92, HBA 9, HBD 3, PSA 141.37, QED 0.43
Compound (SMILES): Cc1ccccc1-n1nc(C)c2c1N=C1C(Cl)=CC(Cl)=CN1C2c1ccc(C(=O)O)cc1
InChIKey: VOMXZOJPVVRUSP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 465.34, ALogP 5.84, HBA 5, HBD 1, PSA 70.72, QED 0.53
Compound (SMILES): Cc1ccccc1NC(=O)CSCc1nc(O)c2sccc2n1
InChIKey: AGRSSAXNTFVIHS-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.45, ALogP 3.58, HBA 6, HBD 2, PSA 75.11, QED 0.74
Compound (SMILES): O=C(NC(=S)NC1=NN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1
InChIKey: SOPUEWHYOSIRIE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.41, ALogP 3.53, HBA 4, HBD 2, PSA 56.73, QED 0.77
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(NC(=O)c4cc(OC)cc(OC)c4)nc3C2)cc1
InChIKey: AEUDIVVJSRBPJW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.46, ALogP 3.67, HBA 7, HBD 1, PSA 99.64, QED 0.63
Compound (SMILES): O=C(CNC(=O)c1ccccc1)NCC(=O)OCc1ccc(Cl)cc1
InChIKey: KFSUFQHJPJKWHD-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 = 100 nM (pChEMBL 7)
Descriptors: MW 360.8, ALogP 1.93, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccccc1Cl
InChIKey: MWISGWPYOKSTEC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.98, ALogP 2.7, HBA 4, HBD 2, PSA 95.58, QED 0.61
Compound (SMILES): COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCO)c(=N)c32)cc1
InChIKey: SMWHXNBPZMKFOS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.45, ALogP 3.8, HBA 6, HBD 2, PSA 80.36, QED 0.48
Compound (SMILES): O=C(NC(=S)NC1CCSC1=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YVJGENXTVNFROS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 325.37, ALogP 1.23, HBA 6, HBD 2, PSA 101.34, QED 0.49
Compound (SMILES): CCCN(CCC)CCNC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1
InChIKey: XIFJJEKVRHAMLU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 469.6, ALogP 3.99, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): C=CCn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)NCc1ccccc1
InChIKey: FSEUCZSIOZMMNV-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 417.54, ALogP 3.94, HBA 5, HBD 2, PSA 75.6, QED 0.32
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)NC(=O)C1COc2ccccc2O1
InChIKey: QNWDOASFBWYEBD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.37, ALogP 1.9, HBA 9, HBD 1, PSA 116.69, QED 0.66