lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccn1)c1csc2c1CCCC2
InChIKey: UCQAMKMTOLXIEF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 258.35, ALogP 3.27, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): O=C(O)c1cncc(C#Cc2ccccc2)c1
InChIKey: DXJZBANECHYHRT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 223.23, ALogP 2.18, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): COC(=O)c1ccccc1NC(=O)NCc1ccc(OC)c(OC)c1
InChIKey: MMBFWEASPKRKSZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.37, ALogP 2.81, HBA 5, HBD 2, PSA 85.89, QED 0.79
Compound (SMILES): CCc1c(C)nc2ncnn2c1NCCc1ccc(Cl)cc1
InChIKey: JLJXHBYCNWCKIY-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 315.81, ALogP 3.3, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): O=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccco1
InChIKey: XRPPCBRVBFSZKT-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 313.33, ALogP 3.96, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): Cc1cccc2cc(C#N)c(N3CCC(O)CC3)nc12
InChIKey: FCXBCGRSNANRRG-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 267.33, ALogP 2.38, HBA 4, HBD 1, PSA 60.15, QED 0.86
Compound (SMILES): CCOCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: IWAHYQHKYCNWRL-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 237.25, ALogP 1.43, HBA 4, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): CCc1n(CC(O)COCc2ccccc2)c2ccccc2[n+]1C.[I-]
InChIKey: VRXGFXGXNXUBFU-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 325.43, ALogP 2.61, HBA 3, HBD 1, PSA 38.27, QED 0.68
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3ccc(Br)s3)nc3ccccc23)cc1
InChIKey: NAPRELFWPZLMHK-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 453.36, ALogP 5.66, HBA 4, HBD 1, PSA 51.22, QED 0.42
Compound (SMILES): O=C(c1ccc(CN2CCc3ccccc3C2)cc1)N1CCN(c2ccccc2)CC1
InChIKey: KLEQVSXZZXQLHH-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 411.55, ALogP 4.21, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): O=c1oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])ccc2c2c1CCCC2
InChIKey: BLHVSLNMKSONKB-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.33, ALogP 5.3, HBA 7, HBD 0, PSA 125.72, QED 0.3
Compound (SMILES): Cc1cc(C)n(Cc2ccc(C(=O)NCCC3=CCCCC3)o2)n1
InChIKey: JWOMDCDVNMEZNV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.43, ALogP 3.76, HBA 4, HBD 1, PSA 60.06, QED 0.82
Compound (SMILES): COc1cc(S(=O)(=O)NC2CCCC2)ccc1Cl
InChIKey: CIKVKFFQABXJPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.78, ALogP 2.57, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): Cc1ccc(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c(C)c1
InChIKey: OOYKFPRGGFVIEL-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 325.34, ALogP 3.67, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): Nc1n[nH]c(SCc2nc(O)c3c(-c4ccccc4)csc3n2)n1
InChIKey: NCGXFAOBEUPHQO-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 356.44, ALogP 3.06, HBA 8, HBD 3, PSA 113.6, QED 0.48
Compound (SMILES): CCCNC(=O)OC[C@H]1O[C@@H](CCO/N=C\[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C\CC(=O)OC)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: RSCIUJBNNCXFJQ-QOYSRXFJSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 701.84, ALogP 4.71, HBA 11, HBD 2, PSA 160.08, QED 0.07
Compound (SMILES): Cc1ccc2nc3c(O)n(CCCN4CCN(C)CC4)cnc-3c2c1
InChIKey: FKJOQOPZCRPFQN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.44, ALogP 2.19, HBA 6, HBD 1, PSA 57.42, QED 0.79
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: WNJMDHMMLDFHKS-IQGXZWDMSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 607.71, ALogP 4.52, HBA 7, HBD 1, PSA 101.31, QED 0.3
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1cc2c(s1)-c1ccccc1SC2
InChIKey: XEUGALJOTHLSFT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 371.91, ALogP 5.6, HBA 3, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCC4)nn3)cc2)c(C)c1
InChIKey: UPOFFZVCEJWCGP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.58, ALogP 4.86, HBA 5, HBD 1, PSA 75.19, QED 0.62
Compound (SMILES): Cc1ccc(SCc2n[nH]c3c2C(c2ccc(C)o2)C(C#N)=C(N)O3)cc1
InChIKey: QHPLVOGJTWERNY-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 378.46, ALogP 4.13, HBA 6, HBD 2, PSA 100.86, QED 0.66
Compound (SMILES): Cc1nc2sc3c(c2c(=O)o1)CCC3
InChIKey: PGKSCHJJGGOMPM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 83481.4 nM (pChEMBL 4.079999923706055)
Descriptors: MW 207.25, ALogP 2.05, HBA 4, HBD 0, PSA 43.1, QED 0.66
Compound (SMILES): CN1CCN(C(=O)COc2ccc(C(C)(C)C)cc2Br)CC1
InChIKey: FLYJUIZOVNRWKB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.3, ALogP 2.9, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): O=C(NCc1ccco1)c1ccccc1-c1nc(-c2ccc(F)cc2)no1
InChIKey: CPBMLQMVWFSZBW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 363.35, ALogP 4.07, HBA 5, HBD 1, PSA 81.16, QED 0.58
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(OC)c(OC)c3)ccc2c1=O
InChIKey: OPIVQEDEEDQGNN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.46, ALogP 3.15, HBA 6, HBD 2, PSA 102.42, QED 0.55
Compound (SMILES): O=C(c1cc2sccc2n1Cc1ccccc1)N1CCc2ccccc21
InChIKey: AHOAXXRTPZAATQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 358.47, ALogP 4.95, HBA 3, HBD 0, PSA 25.24, QED 0.51
Compound (SMILES): Cc1ccn2cc(CCNS(=O)(=O)c3ccc4c(c3)CCCC4)nc2c1
InChIKey: YWZPGJLAZJTSAV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 369.49, ALogP 3.04, HBA 4, HBD 1, PSA 63.47, QED 0.75
Compound (SMILES): O=C(CSc1nc(O)c2cnn(-c3ccc(F)cc3)c2n1)N1CCCCC1
InChIKey: BHHPWCKBDPKEGO-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 387.44, ALogP 2.76, HBA 7, HBD 1, PSA 84.14, QED 0.55
Compound (SMILES): CCc1ccc(OCc2ccc(C(=O)NCc3ccccn3)o2)cc1
InChIKey: UAUHBRCHPWJVAK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.39, ALogP 3.75, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): CCCCCC1=C2CNC(C)(C(=O)OC)C=C2C(C)C1=O
InChIKey: GVYBLULXPGWFLG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.39, ALogP 2.54, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N(Cc1ccco1)Cc1cccs1
InChIKey: CUUWSAHQDSNURW-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 378.45, ALogP 5.15, HBA 5, HBD 0, PSA 59.48, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(C(F)(F)F)nc(SCCCNC(=O)c2ccco2)n1
InChIKey: GGLAFSACVXPVOL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.43, ALogP 4.3, HBA 5, HBD 1, PSA 68.02, QED 0.45
Compound (SMILES): COC(=O)c1cc2sc(C)cc2n1Cc1ccc(Br)cc1F
InChIKey: IIORSRJUYCXHCN-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 382.25, ALogP 4.75, HBA 4, HBD 0, PSA 31.23, QED 0.61
Compound (SMILES): CC(C)(C)n1ncc2c(=O)n(CC(=O)c3ccc(Cl)cc3)cnc21
InChIKey: RGHMGVRHYMHHPL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.8, ALogP 2.88, HBA 6, HBD 0, PSA 69.78, QED 0.68
Compound (SMILES): COc1ccc(CC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIKey: GBRCEHJRYNZBFN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 301.43, ALogP 3.66, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): c1ccc2c(N3CCCCC3)nc(N3CCOCC3)nc2c1
InChIKey: DTXHHUHYEOQROH-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 298.39, ALogP 2.46, HBA 5, HBD 0, PSA 41.49, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)NN=C(S)Nc2cccc(Cl)c2Cl)cc1[N+](=O)[O-]
InChIKey: RUOBGDINBKJHFC-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 399.26, ALogP 4.25, HBA 4, HBD 3, PSA 96.63, QED 0.24
Compound (SMILES): CC(=O)N(c1nnc(-c2cccc(C)c2)s1)C1CCCC1
InChIKey: KSOFYBQWPSPROS-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 301.42, ALogP 3.81, HBA 4, HBD 0, PSA 46.09, QED 0.87
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIKey: VMSBWVMXFXIZAZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.36, ALogP 3.1, HBA 4, HBD 2, PSA 80.42, QED 0.83
Compound (SMILES): COc1cc2ccccc2cc1C(=O)N(CCN(C)C)c1nc2c(OC)ccc(OC)c2s1.Cl
InChIKey: JLWBOIBVEJWNGO-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 465.58, ALogP 4.68, HBA 7, HBD 0, PSA 64.13, QED 0.38
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)c1
InChIKey: SGUFYBVSBWCFRO-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 447.9, ALogP 4.21, HBA 8, HBD 1, PSA 103.55, QED 0.38
Compound (SMILES): COCCn1cc(C(=O)N2CCC3(CC2)OCCO3)c2c3ccccc3n(C)c2c1=O
InChIKey: SFVVMJVFUKCYCD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.49, ALogP 2.12, HBA 7, HBD 0, PSA 74.93, QED 0.64
Compound (SMILES): Brc1ccccc1-c1nnc(COc2ncnc3c2cnn3-c2ccccc2)o1
InChIKey: AFEAQYBXVUDKCJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.27, ALogP 4.21, HBA 8, HBD 0, PSA 91.75, QED 0.4
Compound (SMILES): Cc1csc(NC(=O)C2C3C=CC(O3)C2C(=O)O)n1
InChIKey: WJRPHTSFHUPAIQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.31, ALogP 1.04, HBA 5, HBD 2, PSA 88.52, QED 0.81
Compound (SMILES): CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)c(OC)c3)C(=N)N21
InChIKey: BULPGIOVRUGTLT-AXPJIBDUSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13521.83 nM (pChEMBL 4.86899995803833)
Descriptors: MW 534.6, ALogP 2.47, HBA 10, HBD 1, PSA 155.62, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3nc(CSc4ccc(C)cc4)c(C)o3)cc2)cc1Cl
InChIKey: JLXWJSKTNJEZMU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479, ALogP 7.17, HBA 5, HBD 1, PSA 64.36, QED 0.29
Compound (SMILES): CC(=O)Oc1ccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)cc1[N+](=O)[O-]
InChIKey: KJIHZFWTKWJZAM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 368.35, ALogP 2.22, HBA 6, HBD 0, PSA 106.82, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(C(=O)NC3CCCCCC3)ccc2N2CCOCC2)cc1
InChIKey: YAUJTLFCMSYRTN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 487.62, ALogP 3.79, HBA 6, HBD 2, PSA 96.97, QED 0.58
Compound (SMILES): CC1=C(C)CC(C(=O)Nc2cccc([N+](=O)[O-])c2)C(C(=O)O)C1
InChIKey: GILTVGMGRNATNP-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 318.33, ALogP 2.98, HBA 4, HBD 2, PSA 109.54, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1ccc(COCC(F)(F)C(F)F)o1
InChIKey: TXARXIJYBYDDJW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.7, ALogP 4, HBA 4, HBD 1, PSA 64.36, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccc(Cl)cc3)sc2c1
InChIKey: IOUQWPADOINHIS-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 381.87, ALogP 4, HBA 5, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): CCN(CC)CCCNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3
InChIKey: KCGDIPHRRPJODH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.63, ALogP 4.49, HBA 8, HBD 1, PSA 68.1, QED 0.52
Compound (SMILES): CCOc1ccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2CCCCC3)cc1.[Br-]
InChIKey: YQSYMRHLVVRFLS-UHFFFAOYSA-M
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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 412.35, ALogP 5.32, HBA 2, HBD 0, PSA 18.04, QED 0.53
Compound (SMILES): CCOCCCNC(=O)Cn1ncc2c(=O)oc3ccccc3c21
InChIKey: CCMDXEKUISYREW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.36, ALogP 1.69, HBA 6, HBD 1, PSA 86.36, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)c2ccc3[nH]cnc3c2)cc1
InChIKey: YONIPPYJSKRCNX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 267.29, ALogP 2.82, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): CCOCCCNC(=O)CCc1nnc2ccc(N3CCN(c4cccc(OC)c4)CC3)nn12
InChIKey: IUXDSYUYZAXRJP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.57, ALogP 1.93, HBA 9, HBD 1, PSA 97.12, QED 0.43
Compound (SMILES): CCOc1ccc2nc3cc(/N=N\c4ccc(N)nc4N)ccc3c(N)c2c1
InChIKey: QNWGRUNKGVWOTA-RQZHXJHFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.42, ALogP 4.34, HBA 8, HBD 3, PSA 137.79, QED 0.36
Compound (SMILES): COc1cccc(NC(S)=NCc2ccccn2)c1
InChIKey: HTWMYMMRMYGGJL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.36, ALogP 2.99, HBA 3, HBD 2, PSA 46.51, QED 0.51
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCCN4CCOCC4)c3c2-c2ccccc2)cc1
InChIKey: MOAYQPPWNLQINH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.51, ALogP 4.69, HBA 6, HBD 1, PSA 63.42, QED 0.44
Compound (SMILES): CCOC(=O)c1[nH]c(CSc2nnnn2-c2ccccc2C)c(C(=O)OCC)c1C
InChIKey: KOJWSXXWBAEOSU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.5, ALogP 3.25, HBA 9, HBD 1, PSA 111.99, QED 0.43
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1N=CCC1(O)c1ccc(Cl)cc1
InChIKey: ZXFKYRGIISOUSS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.19, ALogP 3.67, HBA 3, HBD 1, PSA 52.9, QED 0.91
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)c(C)c1
InChIKey: YTWYPMBAJSYMJO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.42, ALogP 3.82, HBA 3, HBD 2, PSA 75.27, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)c3c(N)ncnc3n2)cc1
InChIKey: SBVNGLCANDMQEQ-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 = 220.17 nM (pChEMBL 6.659999847412109)
Descriptors: MW 328.38, ALogP 3.95, HBA 5, HBD 1, PSA 73.92, QED 0.62
Compound (SMILES): c1ccc(-c2noc(CSc3nnc(Cc4cccs4)n3-c3ccccc3)n2)cc1
InChIKey: RJHCGCBEVHOGBY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.55, ALogP 5.26, HBA 8, HBD 0, PSA 69.63, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(NC(S)=NCc2ccc(F)cc2)cc1
InChIKey: NBNZOXAWELZBHE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of human MAO-B assessed as inhibition constant at 68.6 to 342 nM using kynuramine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 305.33, ALogP 3.63, HBA 3, HBD 2, PSA 67.53, QED 0.3
Compound (SMILES): COCc1nc(S)nc(O)c1C
InChIKey: VWNZHDZOAYUAHK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 186.24, ALogP 0.93, HBA 5, HBD 2, PSA 55.24, QED 0.53
Compound (SMILES): CCc1ccc(-n2nc3cc(C)c(N)cc3n2)cc1
InChIKey: SNNHVUDPIOPIPM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 252.32, ALogP 2.87, HBA 4, HBD 1, PSA 56.73, QED 0.71
Compound (SMILES): COC(=O)c1ccn(-c2nc(-c3ccco3)cc(C(F)(F)F)n2)n1
InChIKey: QFJDKDWPMATSCZ-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 338.25, ALogP 2.73, HBA 7, HBD 0, PSA 83.04, QED 0.68
Compound (SMILES): Cc1ccc(/C=C/C(=O)NC2CCCCCCC2)o1
InChIKey: DVJAWJPFGBKOCS-VAWYXSNFSA-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 261.36, ALogP 3.83, HBA 2, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): Cc1nc(Sc2nnnn2-c2ccccc2)c(C#N)c(C)c1C
InChIKey: UZIFZOJYUHRJMD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.4, ALogP 3.01, HBA 7, HBD 0, PSA 80.28, QED 0.74
Compound (SMILES): O=C(CSc1nc2ccccc2o1)c1cc2ccccc2oc1=O
InChIKey: MDOWKDQNQIUBFR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.36, ALogP 3.91, HBA 6, HBD 0, PSA 73.31, QED 0.32
Compound (SMILES): O=C(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1cccs1
InChIKey: FHXWTXWRUARUAH-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 326.37, ALogP 3.95, HBA 5, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC3CCCO3)cc2)cc1
InChIKey: KZOFVVDTYIEIHD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.46, ALogP 2.7, HBA 4, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): Cc1ccc(-n2c(N)c(C(=O)NCc3cccnc3)sc2=S)cc1
InChIKey: NGAPUHFHUNFRMS-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 356.48, ALogP 3.48, HBA 6, HBD 2, PSA 72.94, QED 0.7
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N1CCCCCC1
InChIKey: ZBAQSIOUHPHOPX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.2, ALogP 3.77, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): CC(C)n1c(O)c(N=Nc2ccccn2)c2ccccc21
InChIKey: RRAAUZBOPPHSGC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 280.33, ALogP 4.74, HBA 5, HBD 1, PSA 62.77, QED 0.7
Compound (SMILES): COc1ccccc1N1C(=O)CC(Sc2n[nH]c(-c3cccc(C)c3)n2)C1=O
InChIKey: AUDIVYGPQDIIBY-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 394.46, ALogP 3.21, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)NCCCN2CCN(c3ccccc3F)CC2)C1
InChIKey: XXLBWYXKDSBOCQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.61, ALogP 1.91, HBA 5, HBD 1, PSA 72.96, QED 0.58
Compound (SMILES): CCn1cc(C(=O)NCC2CCCO2)c2cc(OC)c(OC)cc2c1=O
InChIKey: MTGDPCDIWJKTQH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.41, ALogP 1.95, HBA 6, HBD 1, PSA 78.79, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)COc3ccc(Cl)cc3Cl)sc2c1
InChIKey: HEZVWSSZQLGBHT-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 432.31, ALogP 3.27, HBA 6, HBD 2, PSA 111.38, QED 0.64
Compound (SMILES): COc1ccc(CCN(C)c2ncnc3sccc23)cc1OC
InChIKey: XTLPYUFAGALPGN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.43, ALogP 3.39, HBA 6, HBD 0, PSA 47.48, QED 0.69
Compound (SMILES): CCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)cc1
InChIKey: GEQYTIQNBQIPDI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.53, ALogP 2.73, HBA 6, HBD 1, PSA 101.62, QED 0.65
Compound (SMILES): CC1O[C@@H](O[C@@H]2C(O)C[C@H](O[C@@H]3C(O)C[C@@H](OC4CC[C@@]5(C)C6CC[C@]7(C)C(C8=CC(=O)OC8)CC[C@@]7(O)C6CC[C@@H]5C4)OC3C)OC2C)CC(O)[C@H]1O
InChIKey: WDJUZGPOPHTGOT-OEMKLGCTSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 764.95, ALogP 3.25, HBA 13, HBD 5, PSA 182.83, QED 0.19
Compound (SMILES): COc1ccc(C(=O)Oc2cccnc2)cc1OC
InChIKey: RBYXKOVBKJQSMQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 259.26, ALogP 2.32, HBA 5, HBD 0, PSA 57.65, QED 0.79
Compound (SMILES): OC1=C2C(=Nc3nc(C(F)(F)F)nn3C2c2ccccc2)CC(c2ccco2)C1
InChIKey: ZRUUHKDLWPMVIM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.36, ALogP 4.96, HBA 6, HBD 1, PSA 76.44, QED 0.66
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Cn1cc(C(=O)c2cccs2)c2ccccc21
InChIKey: REJAXGJOEZATOR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.91, ALogP 5.53, HBA 4, HBD 1, PSA 51.1, QED 0.44
Compound (SMILES): On1nnc2c3ccccc3c3ccccc3c21
InChIKey: IHZPELKKLUAFQF-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 = 1834 nM (pChEMBL 5.739999771118164)
Descriptors: MW 235.25, ALogP 2.98, HBA 4, HBD 1, PSA 50.94, QED 0.38
Compound (SMILES): O=c1cc(CSc2nc(O)c3ccccc3n2)c2ccc(O)cc2o1
InChIKey: WJUOJTBPBKGQGN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1263, 920, 862, 1303, 1310 ]
Measurement: IC50 = 4363 nM (pChEMBL 5.360000133514404)
Descriptors: MW 352.37, ALogP 3.44, HBA 7, HBD 2, PSA 96.45, QED 0.33
Compound (SMILES): CN(C)c1ccc(-n2cccc2)cc1
InChIKey: CFYGDNRSFVHWBL-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 186.26, ALogP 2.54, HBA 2, HBD 0, PSA 8.17, QED 0.7