lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(-c2nc3cccnc3s2)c1)c1ccc(Cl)nc1
InChIKey: MRZYERGMRBGJFM-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 to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 3372 nM (pChEMBL 5.46999979019165)
Descriptors: MW 366.83, ALogP 4.66, HBA 5, HBD 1, PSA 67.77, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncnc3sc(C)cc23)cc1.Cl
InChIKey: QZNZGSIMVWVXTQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.35, ALogP 3.75, HBA 5, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): CCCn1c(C2CC(=O)N(c3cc(OC)ccc3OC)C2)nc2ccccc21
InChIKey: CHDCJBYYCLTTFB-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 379.46, ALogP 3.98, HBA 5, HBD 0, PSA 56.59, QED 0.65
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc2ccccc2c1
InChIKey: OMRAMRKAVIVLSX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.43, ALogP 3, HBA 4, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): CC(C)CC(=O)Nc1ccccc1-c1nnn(CC(=O)N2CCc3ccccc3C2)n1
InChIKey: LPJKJHAPLGLOCV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.5, ALogP 2.91, HBA 6, HBD 1, PSA 93.01, QED 0.66
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)cc2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: HXFAERDUICXDCC-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 474.51, ALogP 3.66, HBA 6, HBD 1, PSA 98.08, QED 0.62
Compound (SMILES): C/C=C/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)CCCCC)c3)=NO2)C[C@H]1C(N)=O
InChIKey: KIHODMOCADMBJL-LHDOSZOQSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452.56, ALogP 3.29, HBA 5, HBD 2, PSA 114.09, QED 0.34
Compound (SMILES): Cc1nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2oc3ccccc3c2n1
InChIKey: FXQHDALZUNSVMB-KRWDZBQOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.41, ALogP 4.27, HBA 5, HBD 3, PSA 104.04, QED 0.42
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIKey: LEECASCTIWGMMQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 475.5, ALogP 5.06, HBA 5, HBD 1, PSA 92.51, QED 0.33
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1
InChIKey: AGZOPDBKRZEQPU-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 496.61, ALogP 1.39, HBA 8, HBD 0, PSA 109.35, QED 0.57
Compound (SMILES): Nc1nc(CSc2ccc(Cl)cc2)nc(N2CCCCC2)n1
InChIKey: VDTSRZJXKJSTGC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 335.86, ALogP 3.39, HBA 6, HBD 1, PSA 67.93, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)nc4sc5c(c34)CCC(C)C5)CC2)cc1
InChIKey: DIFRWSANUNAYSU-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 456.64, ALogP 3.94, HBA 6, HBD 0, PSA 66.4, QED 0.6
Compound (SMILES): CC12CC(NC(=O)N1c1cccc(C(=O)NCc3ccc4c(c3)OCO4)c1)c1cc(Cl)ccc1O2
InChIKey: GZSJNZUVROHIMP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 491.93, ALogP 4.77, HBA 5, HBD 2, PSA 89.13, QED 0.55
Compound (SMILES): COc1ccc(-c2cn3cc(C)ccc3n2)cc1OC.Cl
InChIKey: QXXHMZLESFDKNK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 268.32, ALogP 3.33, HBA 4, HBD 0, PSA 35.76, QED 0.73
Compound (SMILES): O=c1cc(COc2ccccc2[N+](=O)[O-])nc2sccn12
InChIKey: XFIILTSDKHZFNI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 303.3, ALogP 2.24, HBA 7, HBD 0, PSA 86.74, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)CCCC(=O)N(CC(=O)NC2CCCCC2)c2ccccc2)no1
InChIKey: POBXOYYHICNQJV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.52, ALogP 3.57, HBA 5, HBD 2, PSA 104.54, QED 0.64
Compound (SMILES): COC(=O)c1ccc(C)c(NC(=O)CSc2sc3c(O)cc(O)nc3c2C#N)c1
InChIKey: AGSXMVTYUYQHJD-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.48, ALogP 3.41, HBA 9, HBD 3, PSA 132.54, QED 0.42
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCC2(O)CCCCC2C1
InChIKey: HBTFMZAYDZJSMZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.93, ALogP 2.16, HBA 4, HBD 2, PSA 86.71, QED 0.79
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(C)cc2)n1
InChIKey: LRHCORWGZWHMCH-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 5177 nM (pChEMBL 5.289999961853027)
Descriptors: MW 339.8, ALogP 2.48, HBA 5, HBD 1, PSA 89.02, QED 0.86
Compound (SMILES): COc1ccc(NN/C=C2/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1
InChIKey: SBMRCXHMWMVWPF-BOPFTXTBSA-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 380.4, ALogP 2.4, HBA 6, HBD 3, PSA 99.77, QED 0.42
Compound (SMILES): CC(/C=C/C(=O)c1ccc(C)cc1)=C\c1ccccc1
InChIKey: ODWQOKIGAHWYFY-BMCDEEFISA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 262.35, ALogP 4.84, HBA 1, HBD 0, PSA 17.07, QED 0.44
Compound (SMILES): CCc1ccc2c(c1)c1nc(C)sc1n2CC
InChIKey: QHGDVAVJDUCAQO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.36, ALogP 4.14, HBA 3, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C(Sc1ccccc1)c1ccccc1
InChIKey: VUUWFLRQLPBVRS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 398.87, ALogP 5.72, HBA 4, HBD 1, PSA 72.24, QED 0.33
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2cc(OC)ccc2OC)c1N
InChIKey: RSSXEJBXRZYZMO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.43, ALogP 3.04, HBA 8, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): CCSc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C
InChIKey: ZKJDEGGXLXMDOZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.47, ALogP 3.95, HBA 4, HBD 0, PSA 47.03, QED 0.8
Compound (SMILES): CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(\C)Cl
InChIKey: PXNFOBAFXUEBBN-GQCTYLIASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.77, ALogP 1.29, HBA 6, HBD 1, PSA 72.68, QED 0.87
Compound (SMILES): CCCCNC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: IXDMOEZBBURDML-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.43, ALogP 3.02, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): Cc1nnc(SCCC(=O)Nc2nc(-c3ccccc3)ns2)s1
InChIKey: LNMRPGULDBJBFF-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 363.49, ALogP 3.49, HBA 8, HBD 1, PSA 80.66, QED 0.68
Compound (SMILES): COCC(=O)N(Cc1cc2ccccc2nc1O)c1ccccc1OC
InChIKey: QCULNVCECSDXOY-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 352.39, ALogP 3.13, HBA 5, HBD 1, PSA 71.89, QED 0.74
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2s1)c1ccco1
InChIKey: XXVFEJQDQAFQBT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.8, ALogP 4.52, HBA 5, HBD 0, PSA 43.1, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2F)cc1
InChIKey: TYOZVDVBENUBDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 269.3 nM (pChEMBL 6.570000171661377)
Descriptors: MW 322.36, ALogP 1.33, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(F)cc3)cc2)c1
InChIKey: FPELRVRVQZJDHZ-YPKPFQOOSA-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 438.48, ALogP 4.64, HBA 5, HBD 2, PSA 92.34, QED 0.39
Compound (SMILES): Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C)c(C)n1CC1CCCO1
InChIKey: OVQREBPMLKCTJO-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 411.53, ALogP 3.51, HBA 7, HBD 0, PSA 66.12, QED 0.35
Compound (SMILES): CC1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1
InChIKey: VCAFBCCJZFWGQQ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response Follow up to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1915, 1914, 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 14954 nM (pChEMBL 4.829999923706055)
Descriptors: MW 324.45, ALogP 5.14, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): CCCCCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1O
InChIKey: NZWFUSVSSNLSPC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 463.56, ALogP 2.39, HBA 7, HBD 2, PSA 118.06, QED 0.61
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nnnn3-c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: QTCHMYUMIDFOFV-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 468.54, ALogP 1.88, HBA 10, HBD 0, PSA 94.84, QED 0.5
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3nc(C)cc(C)n3)cc2=O)cc1
InChIKey: MEBHXPYWIVEWIK-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  40360 nM (pChEMBL 4.394000053405762)
Descriptors: MW 503.6, ALogP 3.59, HBA 9, HBD 0, PSA 119.67, QED 0.25
Compound (SMILES): CCc1nnc(NC(=O)CSC(=S)N2CCOCC2)s1
InChIKey: YFARKTZSMBMJDL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.48, ALogP 1.39, HBA 7, HBD 1, PSA 67.35, QED 0.84
Compound (SMILES): C=CCOC(=O)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: DZGFGFPYPBPWGW-DVECYGJZSA-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 5.05, HBA 6, HBD 1, PSA 64.99, QED 0.4
Compound (SMILES): CCC(C)NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(OC)cc1
InChIKey: CAPLMYSFHKQSNC-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 403.53, ALogP 3.46, HBA 7, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): CSc1sc2ccccc2[n+]1CCCS(=O)(=O)[O-]
InChIKey: RREMLVIQMMQLLV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 303.43, ALogP 1.85, HBA 5, HBD 0, PSA 61.08, QED 0.48
Compound (SMILES): Cc1ccc(N/C=C/c2onc(C)c2[N+](=O)[O-])cc1
InChIKey: PDFGJCKSHYIQQA-BQYQJAHWSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.27, ALogP 3.28, HBA 5, HBD 1, PSA 81.2, QED 0.67
Compound (SMILES): COc1ccc(Nc2ccc(Nc3ccc(OC)cc3)nn2)cc1
InChIKey: QVGLNIYOAQWKCU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 322.37, ALogP 3.98, HBA 6, HBD 2, PSA 68.3, QED 0.72
Compound (SMILES): COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)cc1OC
InChIKey: TUVGHTIWWLJDDS-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 493.54, ALogP 2.55, HBA 9, HBD 0, PSA 83.52, QED 0.39
Compound (SMILES): CN1CCN(C(=S)c2cn(CCOc3ccccc3)c3ccccc23)CC1
InChIKey: LPMSGNYCKHZKDM-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 379.53, ALogP 3.64, HBA 4, HBD 0, PSA 20.64, QED 0.63
Compound (SMILES): CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSc1ccc(Br)cc1
InChIKey: URXMYFHVWWBHJG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 43851 nM (pChEMBL 4.360000133514404)
Descriptors: MW 455.81, ALogP 4.36, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)c2sc(Nc3ccc(F)cc3)nc2N)no1
InChIKey: XPRPNMUCWGKPIB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.35, ALogP 3.16, HBA 7, HBD 3, PSA 106.07, QED 0.68
Compound (SMILES): Cc1oc(-c2ccoc2)nc1CN(Cc1ccccc1)CC1CC1
InChIKey: QAGUCQFYYRARBK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  4216 nM (pChEMBL 5.375)
Descriptors: MW 322.41, ALogP 4.66, HBA 4, HBD 0, PSA 42.41, QED 0.63
Compound (SMILES): OCC1CCCN(C(S)=Nc2ccc(Nc3ccccc3)cc2)C1
InChIKey: HIXBRALZYPDXBM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.48, ALogP 4.05, HBA 3, HBD 3, PSA 47.86, QED 0.45
Compound (SMILES): COc1cc(-c2nc(N)n[nH]2)cc(OC)c1OC
InChIKey: HJAZVFFYCMPUHD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 250.26, ALogP 1.08, HBA 6, HBD 2, PSA 95.28, QED 0.84
Compound (SMILES): CNC(S)=Nc1sc2c(c1C(=O)OC)CCC2
InChIKey: RLOYILWRARHJMJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1478.46 nM (pChEMBL 5.829999923706055)
Descriptors: MW 270.38, ALogP 2.16, HBA 4, HBD 2, PSA 50.69, QED 0.37
Compound (SMILES): CN(C)c1nc(OCCOC(=O)Nc2ccc(Cl)cc2Cl)nc(N(C)C)n1
InChIKey: ZTHKZWQWIXONHG-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 415.28, ALogP 2.94, HBA 8, HBD 1, PSA 92.71, QED 0.69
Compound (SMILES): S=C(NCCCN1CCOCC1)NCCCN1CCOCC1
InChIKey: DMJQQHJNZVGDJV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.5, ALogP -0.1, HBA 5, HBD 2, PSA 49, QED 0.48
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl
InChIKey: ZLYPXKYAVPZGFR-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 435.75, ALogP 4.76, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: WGYOBGCPSCGBPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 1208 nM (pChEMBL 5.920000076293945)
Descriptors: MW 302.83, ALogP 2.05, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): C=CCN1CC(c2nc3ccccc3n2CCOc2ccccc2)CC1=O
InChIKey: ICCTZJXFYUCIOA-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 361.45, ALogP 3.62, HBA 4, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): CCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)NCCN4CCCCC4C)n3)c(=O)oc12
InChIKey: PSYBZZMVOOQGIC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 512.63, ALogP 4.02, HBA 8, HBD 2, PSA 113.77, QED 0.39
Compound (SMILES): Cc1cc2nn(-c3ccc(F)cc3)nc2cc1N
InChIKey: IGNZBKSODFTDHY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 242.26, ALogP 2.45, HBA 4, HBD 1, PSA 56.73, QED 0.67
Compound (SMILES): Cc1ccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1
InChIKey: BEPPXYSGSJDPQA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 519.98, ALogP 4.56, HBA 5, HBD 1, PSA 109.62, QED 0.33
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1OC
InChIKey: RXWBBIDDMGYGBJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.38, ALogP 2.01, HBA 9, HBD 0, PSA 97.59, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)ONC(=N)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: LQMJDRDGHPWVOK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.42, ALogP 1.6, HBA 7, HBD 2, PSA 142.7, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1
InChIKey: KFFWIXFEEUVKQH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 353.42, ALogP 2.46, HBA 5, HBD 1, PSA 54.04, QED 0.92
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc2c(c1)Cc1ccccc1-2
InChIKey: GHVNKFXAWRHKMP-FYJGNVAPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 3.92, HBA 3, HBD 1, PSA 66.48, QED 0.42
Compound (SMILES): Clc1ccc(Nc2ccc(-n3ccnc3)nn2)cc1Cl
InChIKey: CENQALGCQDZJLK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.16, ALogP 3.71, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): COc1cccc(Oc2c[nH]nc2-c2ccc(OC)cc2O)c1
InChIKey: SYMWRIYHMQTJMC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.33, ALogP 3.59, HBA 5, HBD 2, PSA 76.6, QED 0.75
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)Nc1ccccc1OC
InChIKey: YTCIAWJRYPJVJZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.38, ALogP 3.92, HBA 4, HBD 3, PSA 92.45, QED 0.62
Compound (SMILES): CCN(C(=O)c1cccs1)c1nc(-c2ccc(OC)cc2)cs1
InChIKey: KTPGQAJYJIEEBR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.46, ALogP 4.55, HBA 5, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): Cc1ccccc1-n1c(=O)cc(N2CCCCCC2)[nH]c1=O
InChIKey: HNVRXBNVCJPNEW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 299.37, ALogP 2.21, HBA 4, HBD 1, PSA 58.1, QED 0.92
Compound (SMILES): CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIKey: IGTJMMDAFLQIPX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.5, ALogP 2.99, HBA 5, HBD 1, PSA 83.55, QED 0.79
Compound (SMILES): CC1=C(C(=O)OC2CCCCCC2)C(c2ccc(C)o2)C2=C(O)CCCC2=N1
InChIKey: RDTHTQGALUCSMZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.49, ALogP 5.66, HBA 5, HBD 1, PSA 72.03, QED 0.54
Compound (SMILES): CCCCCNC(=O)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1
InChIKey: DHFVZTAYKYZIOL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.55, ALogP 2.99, HBA 5, HBD 2, PSA 87.2, QED 0.49
Compound (SMILES): Nc1ccc2[nH]c(CCCCCCCCc3nc4cc(N)ccc4[nH]3)nc2c1
InChIKey: GTGKXQBMUAAJPI-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 376.51, ALogP 4.73, HBA 4, HBD 4, PSA 109.4, QED 0.25
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC
InChIKey: AOAVWQLHIOCLOZ-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 476.54, ALogP 2.93, HBA 8, HBD 3, PSA 131.79, QED 0.44
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3ccccc3)C(=O)N3CCCC3)cc2c1
InChIKey: BELBPMXMKXFALD-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 405.5, ALogP 4.56, HBA 4, HBD 1, PSA 65.9, QED 0.65
Compound (SMILES): NC(=O)C(C(=O)/C=C/c1ccc(Cl)cc1)=C1SCCS1
InChIKey: IAVIODZTSUMXRD-ZZXKWVIFSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  10185 nM (pChEMBL 4.992000102996826)
Descriptors: MW 325.84, ALogP 3.1, HBA 4, HBD 1, PSA 60.16, QED 0.52
Compound (SMILES): CCOc1ccc(-n2nc3ccc(N)cc3n2)cc1
InChIKey: JCOYWDAMLRGLRJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.29, ALogP 2.4, HBA 5, HBD 1, PSA 65.96, QED 0.73
Compound (SMILES): CCc1nc(S)c2c(n1)-c1ccccc1CC21CCCC1
InChIKey: YLEWYDPCWTZSBL-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 296.44, ALogP 4.36, HBA 3, HBD 1, PSA 25.78, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccco3)on2)CC1
InChIKey: PRAOIXUBXVGLGP-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 353.38, ALogP 2.91, HBA 6, HBD 0, PSA 71.95, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)C(c2ccc(OC)cc2)N(C)C(=O)c2cnccn2)cc1
InChIKey: JFXFGFPNLWUNGX-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 406.44, ALogP 2.95, HBA 6, HBD 1, PSA 93.65, QED 0.65
Compound (SMILES): CCCCCn1c(CCCNC(=O)c2cccs2)nc2ccccc21
InChIKey: DXNVFOKLTUMITE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.51, ALogP 4.65, HBA 4, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3n2)cc1
InChIKey: CFLAIXWXKXQQEB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.39, ALogP 4.05, HBA 5, HBD 0, PSA 59.73, QED 0.66
Compound (SMILES): CCCN(CCC)c1nc(C)cc(C(C#N)c2nc3ccccc3o2)n1
InChIKey: WVFLORPKMFAQGZ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 349.44, ALogP 4.21, HBA 6, HBD 0, PSA 78.84, QED 0.64
Compound (SMILES): COc1cccc(-c2cc(C(=O)NC3CCCC3)no2)c1
InChIKey: BNMBJFDSQKVZOG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.33, ALogP 3.02, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): COc1cc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(C)cc1[N+](=O)[O-]
InChIKey: TVTCTCISBBTDSM-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 474.47, ALogP 3.35, HBA 6, HBD 2, PSA 130.88, QED 0.31
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)O)S(=O)(=O)c2c(C)noc2C)c1
InChIKey: ACQGFTFZUQXGKC-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 338.39, ALogP 2.19, HBA 5, HBD 1, PSA 100.71, QED 0.9
Compound (SMILES): CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2sc(C)nc2C)CC1
InChIKey: IHVKNGIGSIIJLR-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 420.96, ALogP 4.44, HBA 5, HBD 0, PSA 59.5, QED 0.67
Compound (SMILES): O=S(=O)(Nc1cc(O)nc(SCc2ccc(Cl)cc2)n1)c1ccccc1
InChIKey: JLDONEFOBUEJOL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.9, ALogP 3.93, HBA 6, HBD 2, PSA 92.18, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
InChIKey: TYCPKEMYYHFWNR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 293.39, ALogP 1.21, HBA 4, HBD 0, PSA 64.41, QED 0.84
Compound (SMILES): Cc1ccc(N(C(=O)c2ccc(CN3CCOCC3)o2)C(C(=O)NCCC(C)C)c2cccs2)c(C)c1
InChIKey: ORTGSHLIGQAMLR-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 523.7, ALogP 5.34, HBA 6, HBD 1, PSA 75.02, QED 0.39
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc(COc3ccc4ncccc4c3)on2)CC1
InChIKey: JSNNCQGVRDRQNT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 410.43, ALogP 2.72, HBA 7, HBD 0, PSA 98, QED 0.64