lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)c(N(C)C(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc1Cl
InChIKey: YRJRFCGJICHBHJ-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 458.9, ALogP 2.24, HBA 7, HBD 1, PSA 102.76, QED 0.55
Compound (SMILES): COC(=O)c1sc(NC(=O)C2CCCO2)c(C(=O)OC)c1C
InChIKey: QPHFHPYGMKQAJC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.36, ALogP 1.75, HBA 7, HBD 1, PSA 90.93, QED 0.85
Compound (SMILES): CCOc1cc(-c2nc3ccccn3c2NCC2CCCO2)ccc1O
InChIKey: ZSHGMEGYMWGPKO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.42, ALogP 3.7, HBA 6, HBD 2, PSA 68.02, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(C(=S)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: AHYYNNWYBJNWPG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 345.4, ALogP 3.23, HBA 4, HBD 0, PSA 49.62, QED 0.49
Compound (SMILES): CCc1ccc(C(=O)NNc2cc(Cl)cc(Cl)c2)cc1
InChIKey: RWSJSQMMWRDYKA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.2, ALogP 4.31, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N(c1nccs1)C2
InChIKey: UJNTWVLYYAUMHD-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 276.32, ALogP 2.32, HBA 5, HBD 0, PSA 51.66, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)c2sc3nc(C)nc(N4CCN(c5ccccn5)CC4)c3c2C)c(C)c1
InChIKey: PUHHQBAOTQXQHF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.62, ALogP 4.9, HBA 7, HBD 1, PSA 74.25, QED 0.46
Compound (SMILES): CCc1ccccc1NC(=O)c1cc2ncc(Br)cn2n1
InChIKey: WXZIOXZQBZKBOW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.2, ALogP 3.31, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): O=C(O)c1cc(NC(=O)c2cccc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)c2)cc(C(=O)O)c1
InChIKey: PKSVVIHEWLNKEP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.4, ALogP 2.98, HBA 6, HBD 6, PSA 207.4, QED 0.27
Compound (SMILES): CCOc1ccc(NCc2cc3cc(OC)ccc3nc2O)cc1
InChIKey: BLIPVHAPKJIOTQ-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 324.38, ALogP 3.96, HBA 5, HBD 2, PSA 63.61, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: MNYUWNCXVJTNCT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.43, ALogP 3.68, HBA 5, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): Cc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIKey: XDTTUTIFWDAMIX-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 181.15, ALogP 1.6, HBA 3, HBD 1, PSA 80.44, QED 0.55
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1Cc1ccc(OC)cc1
InChIKey: YJAADJBVOUYEMX-VOTSOKGWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 537.57, ALogP 4.12, HBA 9, HBD 0, PSA 107.92, QED 0.31
Compound (SMILES): CCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cn2)nc1O
InChIKey: UMHFFJYKUYLEQA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.24, ALogP 2.44, HBA 6, HBD 1, PSA 85.2, QED 0.88
Compound (SMILES): COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2cccs2)C1=O
InChIKey: VYPNAHOGVMWTHO-RVDMUPIBSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.39, ALogP 3.63, HBA 5, HBD 0, PSA 46.61, QED 0.49
Compound (SMILES): CC(C)n1c(=S)[nH]c2scc(-c3cccs3)c2c1=O
InChIKey: FQKNGPJRHADCHQ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 18163.54 nM (pChEMBL 4.739999771118164)
Descriptors: MW 308.45, ALogP 4.43, HBA 5, HBD 1, PSA 37.79, QED 0.71
Compound (SMILES): CC1CC(NC(=O)C2C3CCC(O3)C2C(=O)O)CC(C)(C)C1
InChIKey: GDYZQHMAUYZCAF-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.41, ALogP 2.2, HBA 3, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): CC1(C)OC(=O)N(c2ccccc2)C12C=Cc1c(ccc3ccccc13)O2
InChIKey: MXXBBRWOXKNIBO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.41, ALogP 5.38, HBA 3, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CCOc1ncccc1C(=O)Nc1cccc(C(=O)Nc2cccc(S(=O)(=O)CCO)c2)c1
InChIKey: KPGOUKKEQDUDBY-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 469.52, ALogP 2.75, HBA 7, HBD 3, PSA 134.69, QED 0.44
Compound (SMILES): CCN(CC)c1cc(C)c2cc(NC(=O)c3cccc(OC)c3OC)ccc2n1
InChIKey: QMPLMVWNSZUVFB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.49, ALogP 4.66, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): CC1=NN(Cc2ccccc2)C(=O)C1C(c1ccncc1)C(C#N)C#N
InChIKey: MXVQLLCNOKPDHM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.39, ALogP 2.86, HBA 5, HBD 0, PSA 93.14, QED 0.83
Compound (SMILES): O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1)c1ccccc1
InChIKey: NIRHFDRKBJNONG-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 441.58, ALogP 4.63, HBA 5, HBD 1, PSA 79.37, QED 0.63
Compound (SMILES): CCN(CC)c1ncnc2sc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c(C)c12
InChIKey: TWGDLJAVYBMCOQ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 439.59, ALogP 3.82, HBA 7, HBD 0, PSA 61.8, QED 0.58
Compound (SMILES): CC(C)CCOc1ccc(C2=NNC(=O)CC2)cc1
InChIKey: CMMKMBQFFQMKAS-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 260.34, ALogP 2.73, HBA 3, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C3=N1
InChIKey: CJBNZEXKDLDEKS-JNMBUGSCSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 614.59, ALogP 1.31, HBA 13, HBD 0, PSA 184.25, QED 0.19
Compound (SMILES): COc1ccccc1NC(=O)c1c(Nc2ccccc2F)sc(C(=O)Nc2cccc(Cl)c2)c1N
InChIKey: SJZFBFCTQUKCRD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 510.98, ALogP 6.38, HBA 6, HBD 4, PSA 105.48, QED 0.23
Compound (SMILES): Cc1cccc(NC(=S)N(CCc2nc3cc(C)c(C)cc3[nH]2)Cc2cccnc2)c1
InChIKey: DVGICNWAJYLCBK-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 429.59, ALogP 5.32, HBA 3, HBD 2, PSA 56.84, QED 0.41
Compound (SMILES): CCc1c(C)sc2c1CCN(C(=O)Nc1cc(C)ccc1OC)C2c1ccc(F)cc1
InChIKey: BLUBHABYDUDVJE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.57, ALogP 6.25, HBA 3, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): O=C(/C=C/c1c(Cl)cccc1Cl)Nc1ccncc1
InChIKey: WGVBOMRTMGRJGA-SNAWJCMRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.15, ALogP 4.04, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2)nn1S(=O)(=O)c1ccccc1
InChIKey: WUOGQGGQBXISOE-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 23882 nM (pChEMBL 4.619999885559082)
Descriptors: MW 365.87, ALogP 3.56, HBA 6, HBD 0, PSA 64.85, QED 0.66
Compound (SMILES): Oc1ccc(-c2n[nH]c(S)n2)cc1
InChIKey: GHQAENHMNKYJGV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 193.23, ALogP 1.47, HBA 4, HBD 3, PSA 61.8, QED 0.6
Compound (SMILES): Clc1ccc2c(N3CCC(CCC4CCN(c5ncnc6cc(Cl)ccc56)CC4)CC3)ncnc2c1
InChIKey: CTANXOBLOROWLB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 521.5, ALogP 6.79, HBA 6, HBD 0, PSA 58.04, QED 0.29
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCc1cccs1
InChIKey: HSEXYYPDDSBVPA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 359.21, ALogP 2.24, HBA 6, HBD 1, PSA 90.06, QED 0.65
Compound (SMILES): CCC(=O)c1cc2c(cc1NC(=O)c1ccccc1)OCCO2
InChIKey: QKBNPRMECRQFOQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 311.34, ALogP 3.3, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COc1cc(CNCC(C)C)c(Br)cc1OCC(=O)NCc1ccccc1
InChIKey: ZMKXCIXCZHZAII-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 435.36, ALogP 3.9, HBA 4, HBD 2, PSA 59.59, QED 0.59
Compound (SMILES): CCOC(=O)C1C(c2ccc(O)c(OCC)c2)N=C(S)NC1(O)C(F)(F)F
InChIKey: BXEOZHQTYFFOSS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 408.4, ALogP 2.15, HBA 7, HBD 4, PSA 100.38, QED 0.44
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4cc(OC)cc(OC)c4)CC3)cc21
InChIKey: ZLGOTEYFWVRMRZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2909 nM (pChEMBL 5.539999961853027)
Descriptors: MW 542.59, ALogP 2.71, HBA 8, HBD 2, PSA 113.34, QED 0.45
Compound (SMILES): CC(=O)c1cc2c(s1)-c1cc(F)ccc1OC2
InChIKey: QQWRHWHSRGEJIE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 248.28, ALogP 3.65, HBA 3, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): CCCSc1nc(O)c(CC)c(=O)n1C(C)CC
InChIKey: BKSVBBOOWFNSIG-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.4, ALogP 2.98, HBA 5, HBD 1, PSA 55.12, QED 0.64
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCC(C)CC1
InChIKey: KLRMVIMDKJJMPR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.43, ALogP 2.93, HBA 4, HBD 2, PSA 74.43, QED 0.84
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1O
InChIKey: KGUMXGDKXYTTEY-FRCNGJHJSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.44, ALogP 4.57, HBA 2, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c1
InChIKey: YTOIGQDIJSVMTD-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 325.8, ALogP 4.39, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): Cc1cccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCCCC3)CC2)c1
InChIKey: XBDPCQXFTHEAHE-MDZDMXLPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 457.6, ALogP 3.88, HBA 5, HBD 0, PSA 83.72, QED 0.68
Compound (SMILES): COc1cccc2sc(Nc3nc(-c4ccncc4)cs3)nc12
InChIKey: RBQRHNVNUNTQNU-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 340.43, ALogP 4.57, HBA 7, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): COc1ccc2nc(N3C(=O)CC(Cc4cc(C)cc(C)c4)C3=O)sc2c1
InChIKey: HWRYFEIMQUJVFP-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 380.47, ALogP 4.04, HBA 5, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): COc1ccc2c(c1)S(=O)(=O)c1ccccc1N2
InChIKey: FYEGJMFMGHYHNR-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 261.3, ALogP 2.59, HBA 4, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)NC2CCCc3ccccc32)CC1
InChIKey: UWYOPWDMFYQLFQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 430.57, ALogP 2.63, HBA 5, HBD 1, PSA 84.3, QED 0.81
Compound (SMILES): O=C(NCc1ccco1)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12
InChIKey: GNYGTEXAIDZYSF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.33, ALogP 3.94, HBA 5, HBD 1, PSA 72.43, QED 0.58
Compound (SMILES): SC1=NC2(CCCCC2)NN1c1ccccc1
InChIKey: MUADWFSXXPVRAV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 247.37, ALogP 2.96, HBA 3, HBD 2, PSA 27.63, QED 0.75
Compound (SMILES): CCCC#C/C=C1/Cn2c(nc3ccccc32)S1
InChIKey: KQEQIFYCQQRXHB-WQLSENKSSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 254.36, ALogP 3.83, HBA 3, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): Cc1sc2nc(NCCO)nc(O)c2c1C
InChIKey: UERPFUFVUABKOO-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 239.3, ALogP 1.42, HBA 6, HBD 3, PSA 78.27, QED 0.75
Compound (SMILES): C=CCSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4
InChIKey: ZWLUMECNNYLRPP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 452.61, ALogP 4.48, HBA 8, HBD 0, PSA 61.42, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: SEUFBHGLOPINDD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.37, ALogP 3.08, HBA 3, HBD 1, PSA 41.57, QED 0.95
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1
InChIKey: NDHICZOIKZTGTJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 461.37, ALogP 3.01, HBA 6, HBD 1, PSA 88.85, QED 0.61
Compound (SMILES): Cc1occc1C(=O)NNC(=O)c1ccccc1F
InChIKey: ISDRVUBSKPMAKN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.24, ALogP 1.8, HBA 3, HBD 2, PSA 71.34, QED 0.81
Compound (SMILES): CCOC(=O)c1cnc2ccc(C)cc2c1Nc1ccc(N(CC)CC)cc1
InChIKey: RIWXBJCWHVMATR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.49, ALogP 5.31, HBA 5, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): Nc1nc(SCc2ccccc2)ns1
InChIKey: UOIUWIYFNWLYPM-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 223.33, ALogP 2.41, HBA 5, HBD 1, PSA 51.8, QED 0.81
Compound (SMILES): CCCCn1nc2cc(C(=O)NCC3CC3)ccc2c1OCC
InChIKey: BFXYSADHBQDBMX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.42, ALogP 3.37, HBA 4, HBD 1, PSA 56.15, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)CC1
InChIKey: BTCCCXZRIVBOGA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 514.6, ALogP 1.89, HBA 8, HBD 0, PSA 105.3, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc(NCCN(C)C)c3ccccc3n2)cc1
InChIKey: YRVADAYVZPUTCZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.41, ALogP 3.58, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2ccc3snnc3c2)cc1
InChIKey: VUVQMKUPYJNRDF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 285.33, ALogP 2.95, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): Cc1cc(C(=O)NCc2cccnc2)cs1
InChIKey: RRBHBNAULPSGEE-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 232.31, ALogP 2.38, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(F)cc1F
InChIKey: DVBSHLGHHLTWPZ-ONEGZZNKSA-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 227.17, ALogP 1.54, HBA 2, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2ccccc2OCCCN2CCCCCC2)cc1
InChIKey: MJPLFIZNIAZZFZ-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 309.45, ALogP 5, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(Cn2nnc3c(O)nc(C4CCCN(C(=O)Cc5cccs5)C4)nc32)cc1
InChIKey: KAYOJMJJHITQFX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 490.63, ALogP 4.28, HBA 8, HBD 1, PSA 97.03, QED 0.45
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1Cc1ccc2c(c1)OCO2
InChIKey: XDYJMZDHRJPVHL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 437.49, ALogP 3.98, HBA 7, HBD 0, PSA 82.14, QED 0.47
Compound (SMILES): CCc1ccc(-c2nc(C(N)=O)c3nc(O)n(-c4ccccc4OC)c3n2)cc1
InChIKey: QWTUNGWDVDQHIW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.42, ALogP 2.86, HBA 7, HBD 2, PSA 116.15, QED 0.54
Compound (SMILES): Cc1ccc2nc(NC(=O)COC(=O)c3ccc(Br)o3)sc2c1
InChIKey: WVZCYKKCOSRKGR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.23, ALogP 3.76, HBA 6, HBD 1, PSA 81.43, QED 0.68
Compound (SMILES): Cc1csc(NC(=O)CCn2c(=O)oc3ccccc32)n1
InChIKey: RJJPQQWIHBQIEV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.34, ALogP 2.39, HBA 6, HBD 1, PSA 77.13, QED 0.8
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2ccccc2O)n1
InChIKey: SXELSOZGQKZOPI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 3.1, HBA 4, HBD 2, PSA 72.03, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1
InChIKey: BFLQHMUQNOMJDJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.41, ALogP 2.27, HBA 4, HBD 1, PSA 75.71, QED 0.92
Compound (SMILES): N#Cc1c(N)oc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2
InChIKey: NPIIJCBBXKKRLD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.31, ALogP 3.52, HBA 7, HBD 1, PSA 99.87, QED 0.76
Compound (SMILES): Nc1ccc2c(c1)Nc1ccccc1CC2
InChIKey: SQWQJTDHBAWIMQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 210.28, ALogP 3.11, HBA 2, HBD 2, PSA 38.05, QED 0.66
Compound (SMILES): CC1=NN(c2nc(-c3ccc(F)cc3)cs2)C(=O)C1
InChIKey: NGSWSSYWGRGCNV-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 275.31, ALogP 3.06, HBA 4, HBD 0, PSA 45.56, QED 0.85
Compound (SMILES): Cc1cc(C(=O)COc2cccc3cccnc23)c(C)n1C
InChIKey: YKJUOUOGTFMCJC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.35, ALogP 3.45, HBA 4, HBD 0, PSA 44.12, QED 0.69
Compound (SMILES): CSc1nc2nc(-c3cccc(C(F)(F)F)c3)ccn2n1
InChIKey: RSIORMBDMKLWLJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 310.3, ALogP 3.53, HBA 5, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): O=C1NC(c2ccccc2)=C(c2ccc3ccccc3n2)C(c2ccccc2)N1
InChIKey: UDAZBGDGKZRKEK-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 377.45, ALogP 5.16, HBA 2, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): CCCc1cc2c(cc1NC(=O)c1ccc(Br)cc1)OCO2
InChIKey: LOYQEQQGTIFKMS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 362.22, ALogP 4.38, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): Cc1cc(=O)oc2cc(O)c(CN(C)CC(=O)O)cc12
InChIKey: KRMRPQPGZHQMDD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.28, ALogP 1.32, HBA 5, HBD 2, PSA 90.98, QED 0.82
Compound (SMILES): CC(C)Oc1ccc(CN=C(S)Nc2ccccc2)cc1Cl
InChIKey: LHWULTOXMMQPCS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.87, ALogP 5.03, HBA 2, HBD 2, PSA 33.62, QED 0.46
Compound (SMILES): C=CCn1c(S)nnc1-c1ccccc1
InChIKey: ZLSZMYUZPQLFCY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 217.3, ALogP 2.42, HBA 4, HBD 1, PSA 30.71, QED 0.63
Compound (SMILES): Cc1oc2c(cc(NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccccc32)c1C(=O)O
InChIKey: QSVJWIOWKPVQDH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 423.49, ALogP 5.52, HBA 4, HBD 2, PSA 96.61, QED 0.44
Compound (SMILES): COc1ccc2cc(CN(CC3COCCO3)S(=O)(=O)c3ccccc3)c(O)nc2c1
InChIKey: VBQDDBCYKDFDDV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.51, ALogP 2.56, HBA 7, HBD 1, PSA 98.19, QED 0.6
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCC4CCCO4)oc3nc2c1
InChIKey: CNHPPDGPYXISIG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.35, ALogP 2.9, HBA 5, HBD 1, PSA 73.59, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)Cc2c(Cl)cccc2Cl)cc1S(=O)(=O)N(C)C
InChIKey: UICXMQABNRIGRG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.32, ALogP 3.73, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(C)c(NS(=O)(=O)c3ccccc3)cc(C)c2O)cc1
InChIKey: IKFYYRYGCDTPSU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 447.53, ALogP 3.65, HBA 6, HBD 2, PSA 109.77, QED 0.56
Compound (SMILES): CCOC(=O)Nc1cccc(Nc2ccccc2)c1
InChIKey: WOODPAWHQGLZAE-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 256.31, ALogP 4, HBA 3, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): CCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)CC1
InChIKey: GYSPBWNXUHIBSM-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 451.61, ALogP 2.22, HBA 5, HBD 0, PSA 78, QED 0.62
Compound (SMILES): COc1ccc(CCN(C)CCc2ccc(OC)c(OC)c2)cc1OC
InChIKey: OXZMQFKVNVQMLI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.47, ALogP 3.44, HBA 5, HBD 0, PSA 40.16, QED 0.65
Compound (SMILES): C=CCSc1nnc2c(n1)OC(c1cccnc1)Nc1ccccc1-2
InChIKey: PXQQCFKCBWOOTK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 349.42, ALogP 3.71, HBA 7, HBD 1, PSA 72.82, QED 0.57
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2)c1
InChIKey: NXSMRTLOOSUSJB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 492.59, ALogP 2.48, HBA 7, HBD 1, PSA 103.4, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccnc2)cc1NC(=O)Nc1cccnc1
InChIKey: SDZDOFLRWKPHDX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.39, ALogP 4.07, HBA 4, HBD 4, PSA 108.04, QED 0.56