lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(SCC#N)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: IKRWSIONZWYJSC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 294.38, ALogP 3.63, HBA 5, HBD 0, PSA 53.98, QED 0.55
Compound (SMILES): Cc1cccc(N2CCN(c3nc4nonc4nc3N3CCSCC3)CC2)n1
InChIKey: CKPXKNDREMSXME-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 398.5, ALogP 1.6, HBA 10, HBD 0, PSA 87.31, QED 0.65
Compound (SMILES): CCN(CC)Cc1oc(CO)cc(=O)c1O
InChIKey: WFEXVZXSHXQWAZ-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 227.26, ALogP 0.68, HBA 5, HBD 2, PSA 73.91, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)c(NC(=O)c3ccco3)cc2OC)cc1
InChIKey: RVXPVWMMLRIREY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.4, ALogP 3.81, HBA 6, HBD 2, PSA 99.03, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)c3ccccc23)cc1
InChIKey: NBVRWDCUJIJGPR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 523.57, ALogP 5.19, HBA 7, HBD 0, PSA 106.53, QED 0.22
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)NCC1CCCO1
InChIKey: LEJUMFURWWVPNS-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 369.45, ALogP 2.18, HBA 7, HBD 1, PSA 81.41, QED 0.67
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3sc4ccccc4c3Cl)cc2)nc(OC)n1
InChIKey: MWLPNRDFKQUNBR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 564.07, ALogP 4.29, HBA 9, HBD 3, PSA 131.54, QED 0.28
Compound (SMILES): O=S(=O)(Nc1ccc(O)c(NS(=O)(=O)c2ccccc2)c1)c1ccccc1
InChIKey: UKPRQOGKDXAOGI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 404.47, ALogP 2.99, HBA 5, HBD 3, PSA 112.57, QED 0.43
Compound (SMILES): COc1ccc2nc(O)c(CN(CC3CCCO3)C(=O)Nc3ccccc3OC)cc2c1
InChIKey: GVJKUALUBUTVOO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 437.5, ALogP 4.17, HBA 6, HBD 2, PSA 93.15, QED 0.58
Compound (SMILES): CCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C(C)C
InChIKey: AASKXWWMUDSDHE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.47, ALogP 3.56, HBA 7, HBD 0, PSA 66.24, QED 0.55
Compound (SMILES): COc1ccccc1NC(=O)/C(C#N)=C/c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIKey: OUUMZOOASRSWGE-FOWTUZBSSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 7272 nM (pChEMBL 5.139999866485596)
Descriptors: MW 392.42, ALogP 3.75, HBA 6, HBD 1, PSA 108.5, QED 0.35
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1noc2c1CCc1ccccc1-2
InChIKey: NYBAWNUFRLLODH-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 432.91, ALogP 5.21, HBA 5, HBD 1, PSA 72.95, QED 0.48
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1cccc(Br)c1
InChIKey: ZIPKOOJBTOGOMO-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 445.36, ALogP 3.12, HBA 6, HBD 1, PSA 92.26, QED 0.73
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3nc(C)cc(C)c3C#N)C2=O)cc1
InChIKey: XZFGAHCCRVGBDU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.43, ALogP 3, HBA 6, HBD 0, PSA 83.29, QED 0.77
Compound (SMILES): COc1ccc(C(=O)c2sc3nc(C)cc(-c4cccs4)c3c2N)cc1OC
InChIKey: YWYCTYVHZWHOAQ-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 410.52, ALogP 5.16, HBA 7, HBD 1, PSA 74.44, QED 0.46
Compound (SMILES): CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(F)cc2)cc1
InChIKey: DXDHCNAJXKSPND-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 363.39, ALogP 4.39, HBA 4, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): C=CCNc1cnn(-c2ccc(C)cc2)c(=O)c1Sc1ccc(C)cc1
InChIKey: CYXFDRLGDRWQEK-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 363.49, ALogP 4.6, HBA 5, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1C(=O)NCc1ccccc1
InChIKey: NENBBJMKGNIMAB-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.4, ALogP 4.26, HBA 2, HBD 3, PSA 70.23, QED 0.65
Compound (SMILES): Cc1ccc2cc3cc(C(=O)N4CCCCCC4)oc3nc2c1
InChIKey: SAOLFVJKWWRQDK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.38, ALogP 4.31, HBA 3, HBD 0, PSA 46.34, QED 0.67
Compound (SMILES): COc1ccc(NC(=S)N(CCc2nc3cc(C)c(C)cc3[nH]2)Cc2cccnc2)cc1
InChIKey: DPENLASUQFVBGY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.59, ALogP 5.03, HBA 4, HBD 2, PSA 66.07, QED 0.39
Compound (SMILES): COc1cc(O)cc(OC)c1OC
InChIKey: VTCDZPUMZAZMSB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 184.19, ALogP 1.42, HBA 4, HBD 1, PSA 47.92, QED 0.77
Compound (SMILES): COCCNC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: BXCJWVWJJYQBRU-FMNIHWTGSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 424.54, ALogP 4.08, HBA 4, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): COc1cccc2cc(-c3ccnc(N)n3)oc12
InChIKey: RSZAYWALYOLGAU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.25, ALogP 2.48, HBA 5, HBD 1, PSA 74.17, QED 0.75
Compound (SMILES): N#C/C(=C\c1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1)c1nc2ccccc2[nH]1
InChIKey: FENLBYHKIDETIU-QGOAFFKASA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.49, ALogP 3.21, HBA 8, HBD 1, PSA 120.55, QED 0.35
Compound (SMILES): O=C(CC(SCCO)c1ccc2c(c1)OCO2)c1ccco1
InChIKey: NAQUPBNATUIZMR-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 320.37, ALogP 3.05, HBA 6, HBD 1, PSA 68.9, QED 0.79
Compound (SMILES): CC(c1ccccc1)N1CCn2c(nc3cc(NC(=O)NC4CCCCC4)ccc32)C1
InChIKey: ACHMGWNIZPALEQ-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 = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 417.56, ALogP 5.07, HBA 4, HBD 2, PSA 62.19, QED 0.62
Compound (SMILES): O=C(CCC1COc2ccccc2O1)NCc1ccco1
InChIKey: NBHYJZVCXZMVJU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.31, ALogP 2.52, HBA 4, HBD 1, PSA 60.7, QED 0.92
Compound (SMILES): CN(Cc1ccco1)c1ncncc1-c1ccccc1Cl
InChIKey: MSDMFDCUCAYBKZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.76, ALogP 4.03, HBA 4, HBD 0, PSA 42.16, QED 0.73
Compound (SMILES): O=C(Nc1c(C(=O)Nc2cccc(F)c2)oc2ccccc12)c1cc2ccccc2o1
InChIKey: SSYULCGLNCOCIO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 414.39, ALogP 5.82, HBA 4, HBD 2, PSA 84.48, QED 0.39
Compound (SMILES): CC1CCN(CC2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]23)CC(C)(C)C1
InChIKey: PYBYTHWIXNGPQO-SAOWZPSDSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 16142 nM (pChEMBL 4.789999961853027)
Descriptors: MW 373.58, ALogP 5.06, HBA 3, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): Nc1nc(-c2ccccc2)cn1N
InChIKey: PDRGDRQVKOPWFY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 174.21, ALogP 0.85, HBA 4, HBD 2, PSA 69.86, QED 0.63
Compound (SMILES): CCOC(=O)c1cc2ccc3ccccc3c2s1.O=C(O)CCCCC(=O)O
InChIKey: IMMSJZWYOVOGLL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 256.33, ALogP 4.23, HBA 3, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): CSc1ccccc1NC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: SWYJZCPXLBPJIH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 487.55, ALogP 4.75, HBA 7, HBD 1, PSA 89.02, QED 0.38
Compound (SMILES): Cc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: UXSQYLZPGDXOHH-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 436.52, ALogP 2.3, HBA 8, HBD 0, PSA 89.52, QED 0.59
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)c1
InChIKey: NBHASRHGZLNVFA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 488.62, ALogP 4.14, HBA 7, HBD 2, PSA 93.84, QED 0.33
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: UUVOLNUFWRKWAI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.33, ALogP 3.18, HBA 5, HBD 0, PSA 80.52, QED 0.49
Compound (SMILES): CN(C)Cc1ccccc1-c1cc(-n2ccnc2)ncn1
InChIKey: AXGQZXVLYUIGCJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.35, ALogP 2.39, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): N#C/C(=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1nn(-c2ccccc2)c(N)c1C#N
InChIKey: INBVYGLWFSISQA-QGOAFFKASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 439.48, ALogP 4.29, HBA 8, HBD 1, PSA 137.8, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCC3)cc1
InChIKey: QAVUJIAWUVEMOI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 344.44, ALogP 2.96, HBA 4, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1.Cl
InChIKey: UCDKONUHZNTQPY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.14, ALogP 4.56, HBA 2, HBD 1, PSA 29.26, QED 0.78
Compound (SMILES): OC1CCCN(c2c3c(nc4cc(-c5cccc(Cl)c5)nn24)CCC3)C1
InChIKey: DXXJMHKBQYKSBP-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 368.87, ALogP 3.5, HBA 5, HBD 1, PSA 53.66, QED 0.75
Compound (SMILES): CCOC(=O)c1c(-n2c(C)cc(C=C3C(=O)NC(=O)NC3=O)c2C)sc2c1CCCC2
InChIKey: GSXNDIVWWUSWRK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.51, ALogP 2.96, HBA 7, HBD 2, PSA 106.5, QED 0.43
Compound (SMILES): Cl.N=C(N)Nc1nc(O)c2cc(Br)ccc2n1
InChIKey: YXUOIIGDODIOPF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.1, ALogP 1.4, HBA 4, HBD 4, PSA 107.91, QED 0.47
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2nc(O)c3ccccc3n2)n1
InChIKey: RXMXCJXZDTUASP-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 322.39, ALogP 3.51, HBA 6, HBD 1, PSA 82.69, QED 0.74
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21CCN(Cc2ccccc2)CC1
InChIKey: FOQXXUFWUPZUPE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.49, ALogP 3.64, HBA 5, HBD 1, PSA 79.35, QED 0.85
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1nnn(Cc2cccc(C(F)(F)F)c2)c1N
InChIKey: UHWTTXPQLHKMJS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.8, ALogP 3.84, HBA 6, HBD 2, PSA 95.06, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)CN2CCC3(O)CCCCC3C2c2ccc3c(c2)OCO3)c(C)c1
InChIKey: URXXWCUIYWGBRM-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 60900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 436.55, ALogP 4.34, HBA 5, HBD 2, PSA 71.03, QED 0.75
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)N1CCOC12CCN(c1ncc(C(F)(F)F)cc1Cl)CC2
InChIKey: QLWZMSVORJPWAC-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 493.84, ALogP 5.24, HBA 4, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): CCCOCC(O)CC(CC)C(=O)NN=C(S)Nc1ccccc1
InChIKey: LTTUBZGAAXCKRI-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 353.49, ALogP 2.62, HBA 4, HBD 4, PSA 82.95, QED 0.17
Compound (SMILES): Cc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2Cc2ccco2)cc1
InChIKey: VJQYBYDYRCOOAO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.43, ALogP 3.87, HBA 6, HBD 0, PSA 70.03, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)NNc2cccc(Cl)n2)cc1
InChIKey: KXMZQRBKNOOUBT-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.73, ALogP 3.19, HBA 3, HBD 3, PSA 66.05, QED 0.6
Compound (SMILES): Cc1cccc(C)c1NC(=O)COc1ccccc1C(=O)Nc1ccc(Br)cn1
InChIKey: NKTXJIIXEYIJKQ-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 > 39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.32, ALogP 4.73, HBA 4, HBD 2, PSA 80.32, QED 0.56
Compound (SMILES): NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1Cc1ccccc1
InChIKey: RJHRTUIYWPXJEO-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 473.58, ALogP 1.59, HBA 8, HBD 1, PSA 120.41, QED 0.49
Compound (SMILES): O=C(CN1C(=O)/C(=C\c2ccccc2F)SC1=S)Nc1nc2ccccc2s1
InChIKey: RIKBFBCCSLJUHN-OQLLNIDSSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 429.52, ALogP 4.28, HBA 6, HBD 1, PSA 62.3, QED 0.5
Compound (SMILES): CN(C)C(=S)NC(=O)c1cccc(Cl)c1
InChIKey: VJZNEZSJHXIWAM-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 242.73, ALogP 1.92, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): Oc1c(-c2ccccc2)nnc2ccccc12
InChIKey: DCVQXYWIIQWVKR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): Nc1nc2c3ccccc3nc(C3CC3)n2n1
InChIKey: VENYYHKTSJZZIX-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 225.25, ALogP 1.74, HBA 5, HBD 1, PSA 69.1, QED 0.68
Compound (SMILES): CCOC(=O)CCSc1nc(C)c2cc(OC)ccc2n1
InChIKey: NORWWCXIBHEXDH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.39, ALogP 2.99, HBA 6, HBD 0, PSA 61.31, QED 0.46
Compound (SMILES): CCc1c(C)c2ccc(OCC(=O)OC(C)C)c(C)c2oc1=O
InChIKey: GYGUKFHVTLLUMK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.37, ALogP 3.3, HBA 5, HBD 0, PSA 65.74, QED 0.62
Compound (SMILES): CCN(CCCNC(=O)CCc1nc(-c2ccc(C)cc2)no1)c1cccc(C)c1
InChIKey: UXNSRPYCGXGIHH-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  2540 nM (pChEMBL 5.59499979019165)
Descriptors: MW 406.53, ALogP 4.32, HBA 5, HBD 1, PSA 71.26, QED 0.51
Compound (SMILES): Cc1ccc(-n2[nH]c(=O)c3cccnc32)cc1
InChIKey: RVMYCAZASWLQEQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 225.25, ALogP 2.02, HBA 3, HBD 1, PSA 50.68, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2OC)cc1
InChIKey: ATYQDOWOVFHSBG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.79, ALogP 3.16, HBA 4, HBD 1, PSA 64.63, QED 0.92
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3ccccn3)nc2c1)C1CCCCC1
InChIKey: LSTQFCLDGQRHFH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.4, ALogP 4.14, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: CURQVWLJTVJIHK-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 457.51, ALogP 1.93, HBA 7, HBD 1, PSA 106.94, QED 0.61
Compound (SMILES): COC(=O)CSc1ccc(C#N)c(SCC(=O)OC)c1
InChIKey: VXNYDOWOXFFSOQ-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.38, ALogP 2.09, HBA 7, HBD 0, PSA 76.39, QED 0.59
Compound (SMILES): CC12C=C(/C=C/C=C/c3ccccc3)C(C)(C1)C(/C=C/c1ccccc1)CC2=O
InChIKey: ZQFUBYANRIKBOH-SXZOPZGESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.53, ALogP 6.9, HBA 1, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): N#Cc1c(NC(=S)NC(=O)Cc2cccs2)sc2c1CCCCC2
InChIKey: QZNWJDHPYHYFNH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.54, ALogP 4.01, HBA 5, HBD 2, PSA 64.92, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(F)ccc32)cc1
InChIKey: YYDPZFFISFJSCM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 468.48, ALogP 4.06, HBA 5, HBD 1, PSA 85.24, QED 0.45
Compound (SMILES): Cc1nnsc1C(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F
InChIKey: PVVCLJJOJARCHP-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 375.4, ALogP 3.12, HBA 6, HBD 1, PSA 72.7, QED 0.76
Compound (SMILES): Cc1cc(C)cc(Nc2cc(C(=O)NCCCN(Cc3ccccc3)C(C)C)c3ccccc3n2)c1
InChIKey: DTRXUCATVGQUPC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.66, ALogP 6.63, HBA 4, HBD 2, PSA 57.26, QED 0.25
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccco2)c1
InChIKey: OTQNDJWZZYADBZ-CMDGGOBGSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 21112 nM (pChEMBL 4.670000076293945)
Descriptors: MW 378.41, ALogP 1.73, HBA 6, HBD 1, PSA 105.92, QED 0.58
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: IPHXJVYRKKJIQP-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.42, ALogP 4.62, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): O=C(CCCSc1nnc(-c2cccs2)n1CC1CCCO1)c1ccccc1
InChIKey: NSHVQHVKKXWTAE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.57, ALogP 4.94, HBA 7, HBD 0, PSA 57.01, QED 0.28
Compound (SMILES): CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(Cc4cccs4)c3n2)CC1
InChIKey: QKOUAOBAQPSAFM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.58, ALogP 2.83, HBA 8, HBD 0, PSA 67.15, QED 0.45
Compound (SMILES): O=C(c1csnn1)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2
InChIKey: PGTNRXGMNNYGTF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.57, ALogP 4.73, HBA 5, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): CCOC(=O)[C@@H](O)Cc1cnc2ccccc2n1
InChIKey: XFNWPISIHLSULE-LBPRGKRZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 246.27, ALogP 1.1, HBA 5, HBD 1, PSA 72.31, QED 0.82
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2c1=O
InChIKey: CIEDGRWWCWXCMK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 478.55, ALogP 2.57, HBA 7, HBD 1, PSA 96.87, QED 0.52
Compound (SMILES): O=C(NC(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: LPIDYYWYWZKITP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 588.9, ALogP 5.2, HBA 8, HBD 2, PSA 131.3, QED 0.17
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1
InChIKey: ZIYDUOXYFIWRDB-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 395.5, ALogP 3.79, HBA 4, HBD 1, PSA 61.88, QED 0.72
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3cccs3)c2n1
InChIKey: VFRIJSPVUBEKEO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.43, ALogP 3.67, HBA 7, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): CCOc1nc2ccccc2cc1C=O
InChIKey: CESLWPRTYCZPSW-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 201.22, ALogP 2.45, HBA 3, HBD 0, PSA 39.19, QED 0.72
Compound (SMILES): COc1cc(-c2noc(-c3ccc(NCc4ccccc4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC
InChIKey: FMWCTJQLIAKNIC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.46, ALogP 4.95, HBA 9, HBD 1, PSA 121.78, QED 0.27
Compound (SMILES): Cc1ccsc1C(=O)Nc1nnc(-c2ccco2)o1
InChIKey: AXFCQVPRYHULEA-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 275.29, ALogP 2.95, HBA 6, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): O=C(c1ccco1)N1N=C2CCCCCC2C1(O)C(F)(F)F
InChIKey: MLZOQSJEXLROFX-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 316.28, ALogP 2.92, HBA 4, HBD 1, PSA 66.04, QED 0.87
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1nn(-c2ccc(F)cc2)ccc1=O
InChIKey: FQTJDZVMCGARKR-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 471.5, ALogP 2.88, HBA 8, HBD 2, PSA 123.05, QED 0.45
Compound (SMILES): CN(Cc1cc(=O)n2ccsc2n1)Cc1nc(O)c2ccccc2n1
InChIKey: ZYCBMPLCNHVPQI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 353.41, ALogP 2.04, HBA 8, HBD 1, PSA 83.62, QED 0.6
Compound (SMILES): CC1(C)CC(=O)c2c(n[nH]c2Cc2ccccc2)C1
InChIKey: PNIAQTXJVGYYMH-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.33, ALogP 3.16, HBA 2, HBD 1, PSA 45.75, QED 0.89
Compound (SMILES): CC1=C(C(=O)N2CCCC(CCC(=O)NCc3ccc(F)c(F)c3)C2)OCCO1
InChIKey: YMKHNAIDRPEKBL-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 408.45, ALogP 2.88, HBA 4, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): Br.CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2
InChIKey: DWSGTFTVBLXELC-RDYJJYPNSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 275.35, ALogP 1.89, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): Cc1c(NC2=C(Cl)C(=O)N(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: FHALMQCJZITVFD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 408.85, ALogP 2.92, HBA 6, HBD 1, PSA 76.34, QED 0.67
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)cc2s1
InChIKey: JTQPNHLBFHFLIB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.55, ALogP 4.68, HBA 5, HBD 1, PSA 79.37, QED 0.49