lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(NOC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccncc1
InChIKey: SILRXERXOYEGDE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.61, ALogP 3.49, HBA 5, HBD 2, PSA 84.3, QED 0.37
Compound (SMILES): Oc1cnn(-c2ccccc2)c1
InChIKey: PAIIFXHEHLRVNC-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 12660 nM (pChEMBL 4.900000095367432)
Descriptors: MW 160.18, ALogP 1.58, HBA 3, HBD 1, PSA 38.05, QED 0.69
Compound (SMILES): CCCCOc1ccc(-c2nnn(CCC(=O)N3CCOCC3)n2)cc1
InChIKey: QSASZDOECGNOLZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.43, ALogP 1.77, HBA 7, HBD 0, PSA 82.37, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)Nc1nsc(-c2ccccc2)n1
InChIKey: HEZFVZZTHXEKJK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.37, ALogP 3.47, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnnn1-c1ccc2c(c1)OCCO2
InChIKey: ANPDPFTYZFBREO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.47, ALogP 2.5, HBA 8, HBD 0, PSA 82.37, QED 0.61
Compound (SMILES): CN(C)CC1c2ccccc2CSc2ccccc21.Cl
InChIKey: NGGLAOUIXGGBFF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 46945 nM (pChEMBL 4.329999923706055)
Descriptors: MW 269.41, ALogP 3.99, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CCCCCC(=O)NC(=S)Nc1ccccc1C(=O)OC
InChIKey: XSMUAAHGNWAWMO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 308.4, ALogP 2.87, HBA 4, HBD 2, PSA 67.43, QED 0.48
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: KIADRUUKZYUBJR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.39, ALogP 3.33, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccco2)cc1
InChIKey: PXABABPKHDMQPP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 497.55, ALogP 5.03, HBA 7, HBD 1, PSA 97.8, QED 0.31
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ccc(Cl)cn1
InChIKey: PHXANJVXJQQMHT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.14, ALogP 3.41, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COc1ccc(N2CCN(C(=O)C(CCSC)NC3=NS(=O)(=O)c4ccccc43)CC2)cc1
InChIKey: YGZICXHXLWTFPR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.64, ALogP 2.2, HBA 7, HBD 1, PSA 91.31, QED 0.64
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1
InChIKey: MVLGQUQJNXHVDN-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 372.45, ALogP 3.22, HBA 5, HBD 0, PSA 59.08, QED 0.81
Compound (SMILES): CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CCN1CCOCC1.O=C(O)C(=O)O
InChIKey: XBGDBHGCHZEAEH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 406.48, ALogP 3.39, HBA 6, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): CCCCNC(=O)CSc1nc2ccc(NC(=O)CSc3nnc(N)s3)cc2s1
InChIKey: YSIUMUIOXPZLTP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.66, ALogP 3.47, HBA 10, HBD 3, PSA 122.89, QED 0.31
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)sc2nc(-c3ccccc3)cn12
InChIKey: IXRVOAYFKBIZKI-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 327.41, ALogP 2.84, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)CCN(C(c2ccccc2)c2ccccc2)CC3)cc1
InChIKey: AMUICTNOQMUHHP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 454.61, ALogP 5.8, HBA 3, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)c2nnn(CC(=O)Nc3cc(C)cc(C)c3)c2N)cc1
InChIKey: GUNLMFXHJRNSJZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 76500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 392.46, ALogP 2.35, HBA 6, HBD 3, PSA 114.93, QED 0.6
Compound (SMILES): COc1ccccc1N
InChIKey: VMPITZXILSNTON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: DRUGMATRIX: Cyclooxygenase COX-1 enzyme inhibition (substrate: Arachidonic acid)
Measurement: IC50 = 3152 nM (pChEMBL 5.5)
Descriptors: MW 123.15, ALogP 1.28, HBA 2, HBD 1, PSA 35.25, QED 0.57
Compound (SMILES): CCCn1c(C)cc(C(=O)COc2ccc(-c3nnco3)cc2)c1C
InChIKey: NLTAPVVYKCEZDS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 3.83, HBA 6, HBD 0, PSA 70.15, QED 0.61
Compound (SMILES): O=C(Nc1nccs1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: YYFWSLAOKLGGFW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 342.83, ALogP 2.74, HBA 5, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): Fc1ccccc1Cc1noc(CN2CCC(OCc3cccnc3)CC2)n1
InChIKey: YTRQLJZVVUVRME-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 382.44, ALogP 3.38, HBA 6, HBD 0, PSA 64.28, QED 0.62
Compound (SMILES): C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCc1ccco1
InChIKey: YGKXCLDSTQPVSC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.61, ALogP 4.37, HBA 9, HBD 1, PSA 85.84, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)cc1
InChIKey: AXBIALVJPYXKJH-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 333.41, ALogP 5.54, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): O=c1nc2n(c3c1oc1ccccc13)Cc1ccccc1-2
InChIKey: NLYAPISIRYMUHU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 274.28, ALogP 3.17, HBA 4, HBD 0, PSA 48.03, QED 0.44
Compound (SMILES): O=C(Sc1cccc2cccnc12)c1ccc(F)cc1
InChIKey: OUHDNMKXFLABLF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 283.33, ALogP 4.31, HBA 3, HBD 0, PSA 29.96, QED 0.66
Compound (SMILES): O=c1c2ccccc2cnn1-c1nc2ccccc2[nH]1
InChIKey: NIVVPIQJPNSGGS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 1158 nM (pChEMBL 5.940000057220459)
Descriptors: MW 262.27, ALogP 2.26, HBA 4, HBD 1, PSA 63.57, QED 0.57
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)Cc4ccc(Cl)cc4)ccc3o2)cc1OC
InChIKey: BYDLFROSZXHRPY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.87, ALogP 5.35, HBA 5, HBD 1, PSA 73.59, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\OC[C@@H]2O[C@H](c3ccccc3)C=C[C@@H]2Oc2ccc(OC)cc2)cc1
InChIKey: COXCBWOJSMPVTM-YGKHEXJFSA-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 688.82, ALogP 7.65, HBA 8, HBD 0, PSA 95.89, QED 0.07
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3cn4ccc(C)cc4n3)cc2)cc1
InChIKey: QEYYAYQKHYDCLF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.44, ALogP 4.5, HBA 4, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): COc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2c1
InChIKey: ZSSGEUBQWDKNCU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.36, ALogP 3.96, HBA 5, HBD 0, PSA 57.26, QED 0.57
Compound (SMILES): O=C1N=C(Nc2ccc(Cl)cc2)/C(=C/c2ccco2)S1
InChIKey: ZWSPHOGMDVRJAJ-WQLSENKSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.76, ALogP 4.65, HBA 4, HBD 1, PSA 54.6, QED 0.88
Compound (SMILES): Cc1cc(C)n(-c2cc(C(C)(C)C)nc3c(-c4ccc(Cl)cc4)cnn23)n1
InChIKey: DACZBOYWWZCEKH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.9, ALogP 5.15, HBA 5, HBD 0, PSA 48.01, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3cccs3)C2)cc1
InChIKey: LKNXXDWPLADMSD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 461.59, ALogP 3.66, HBA 6, HBD 1, PSA 95.91, QED 0.61
Compound (SMILES): COc1ccc(-n2cnc(N)c2C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: CMNCXFJVZMACFP-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 13920 nM (pChEMBL 4.860000133514404)
Descriptors: MW 338.32, ALogP 2.6, HBA 7, HBD 1, PSA 113.28, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2SCC(N)=O)cc1
InChIKey: SWXDQRSZGMPGIO-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 394.5, ALogP 3.12, HBA 7, HBD 1, PSA 103.26, QED 0.64
Compound (SMILES): c1ccc(-c2cn3nc4c(nc3n2)CCCC4)cc1
InChIKey: MELKBKVKSUEZMJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 250.3, ALogP 2.67, HBA 4, HBD 0, PSA 43.08, QED 0.67
Compound (SMILES): O=C(O)CN1CCN(Cc2ccccc2)C1=O
InChIKey: MMORIWCAQRDZOJ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 234.25, ALogP 1.01, HBA 2, HBD 1, PSA 60.85, QED 0.85
Compound (SMILES): C=CCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIKey: DCIBEKBKAOZGMO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 518.62, ALogP 4.71, HBA 7, HBD 1, PSA 111.02, QED 0.31
Compound (SMILES): Cc1cc(C(F)F)n2ncc(C(=O)NCCc3ccc(Cl)cc3)c2n1
InChIKey: CASJEHRWVCYLGU-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 364.78, ALogP 3.6, HBA 4, HBD 1, PSA 59.29, QED 0.75
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: ZVOCMQBKGMSPSX-ZSOIEALJSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684, AID488861]
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 406.8, ALogP 4.2, HBA 7, HBD 1, PSA 109.98, QED 0.46
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(COc2cccc(Cl)c2)o1
InChIKey: GGXXTZOWDILDSU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.8, ALogP 4.17, HBA 5, HBD 1, PSA 69.93, QED 0.69
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: WABFRDGZSSCJPD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.31, ALogP 3.18, HBA 4, HBD 2, PSA 84.23, QED 0.78
Compound (SMILES): O=C(OCc1nc2ccccc2s1)c1ccc(Br)s1
InChIKey: QCJNVVVGENRLKK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.25, ALogP 4.48, HBA 5, HBD 0, PSA 39.19, QED 0.65
Compound (SMILES): COc1cc(C(=O)OCC(=O)c2cc(C)n(C)c2C)cc(NC(=O)c2ccco2)c1OC
InChIKey: QTONADJRKVNJPT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.45, ALogP 3.54, HBA 8, HBD 1, PSA 109, QED 0.42
Compound (SMILES): CCCC(c1nnnn1C1CCCC1)N1CCN(C(=O)c2ccco2)CC1.Cl
InChIKey: GZWTXKQVEFGEGV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 372.47, ALogP 2.68, HBA 7, HBD 0, PSA 80.29, QED 0.78
Compound (SMILES): CC(C)C1C(c2ccccc2)N(C)C(c2ccccc2)CC1(O)c1ccccc1
InChIKey: XANBEVHQLOSTKB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64564 nM (pChEMBL 4.190000057220459)
Descriptors: MW 385.55, ALogP 5.96, HBA 2, HBD 1, PSA 23.47, QED 0.6
Compound (SMILES): O=C1/C(=C/c2coc3ccc(O)cc3c2=O)SC(=S)N1c1ccccc1
InChIKey: ADTOQDFJFAQTAP-PXNMLYILSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 39390 nM (pChEMBL 4.409999847412109)
Descriptors: MW 381.43, ALogP 3.9, HBA 6, HBD 1, PSA 70.75, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3cc(C(=O)NCCCOC(C)C)ccc3c(=O)n2Cc2ccco2)no1
InChIKey: ZGLKYCFPSWXZSJ-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 38330 nM (pChEMBL 4.420000076293945)
Descriptors: MW 539.61, ALogP 3.61, HBA 10, HBD 2, PSA 141.49, QED 0.16
Compound (SMILES): CC(=O)Oc1ccc(NC(=O)Cc2ccccc2)c(C(=O)O)c1
InChIKey: UNNWSDYLOKQOAA-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71482 nM (pChEMBL 4.145999908447266)
Descriptors: MW 313.31, ALogP 2.49, HBA 4, HBD 2, PSA 92.7, QED 0.65
Compound (SMILES): CC(=O)Oc1ccc(NC(=O)Cc2ccccc2)c(C(=O)O)c1
InChIKey: UNNWSDYLOKQOAA-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71482 nM (pChEMBL 4.145999908447266)
Descriptors: MW 313.31, ALogP 2.49, HBA 4, HBD 2, PSA 92.7, QED 0.65
Compound (SMILES): COc1ccc(-c2sc3cc4c(cc3c2-c2ccc(OCCN3CCCCC3)cc2)OCO4)cc1
InChIKey: GHDUUBQWEJBITR-UHFFFAOYSA-N
Target: Multidrug resistance protein CDR1 (SINGLE PROTEIN), Candida albicans
UniProt: P43071
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  62 nM (pChEMBL 7.208000183105469)
Descriptors: MW 487.62, ALogP 6.84, HBA 6, HBD 0, PSA 40.16, QED 0.29
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)CC1
InChIKey: MESKWLXKTLBNGU-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 444.99, ALogP 1.88, HBA 5, HBD 1, PSA 82.19, QED 0.72
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: ATLWONLMUWLQOB-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.39, ALogP 2.53, HBA 7, HBD 1, PSA 128.08, QED 0.42
Compound (SMILES): Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)[nH]n1
InChIKey: UMVOCLFQYIMBQN-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 339.37, ALogP 2.85, HBA 4, HBD 2, PSA 75.6, QED 0.77
Compound (SMILES): Nc1cccc2c(O)cc(S(=O)(=O)O)cc12
InChIKey: GGZZISOUXJHYOY-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  19312 nM (pChEMBL 4.714000225067139)
Descriptors: MW 239.25, ALogP 1.37, HBA 4, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: CQNXINIGWQPRMD-ZEQRLZLVSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.97, ALogP 5.54, HBA 3, HBD 1, PSA 74.68, QED 0.53
Compound (SMILES): Br.CCCCN1C2=NCCCN2c2ccccc21
InChIKey: FOFZNVXVRKDEAL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 229.33, ALogP 2.87, HBA 3, HBD 0, PSA 18.84, QED 0.79
Compound (SMILES): O=C(COc1ccccc1F)Nc1nnc(-c2ccc(F)cc2)o1
InChIKey: ZYJZIYVWHJUNOV-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 Channels (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 331.28, ALogP 3.03, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccccc1C(F)(F)F
InChIKey: ZOXQDDGDFNYPSB-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 352.34, ALogP 3.72, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(CN2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)cc1
InChIKey: FEFMWUSWIHJDTK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  2660 nM (pChEMBL 5.574999809265137)
Descriptors: MW 404.43, ALogP 4.76, HBA 3, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3ccco3)cc2)CC1
InChIKey: ZYBBIBXBPXBJPS-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  14620 nM (pChEMBL 4.835000038146973)
Descriptors: MW 299.37, ALogP 2.56, HBA 4, HBD 1, PSA 48.72, QED 0.94
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)NC2CCCC2)ccc1F
InChIKey: ZSAVPNCDVFOTNN-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid in HBV infected in human HepAD38 cells assessed as reduction in tetracycline-induced cccDNA formation by measuring reduction in HBe antigen secretion after 14 days by ELISA
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 398.41, ALogP 3.58, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): O=C1SCCN1N=Cc1ccc([N+](=O)[O-])o1
InChIKey: DBSBTACIBFIPGL-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  61000 nM (pChEMBL 4.215000152587891)
Descriptors: MW 241.23, ALogP 1.69, HBA 6, HBD 0, PSA 88.95, QED 0.46
Compound (SMILES): O=C(NCc1ccccc1CN1CCCC1)c1cc2ccccc2o1
InChIKey: FJBKRQSBMMQYNO-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 334.42, ALogP 3.96, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): Cc1cc(N2CCN(C)CC2)ccc1NS(=O)(=O)c1ccc2ccccc2c1.Cl
InChIKey: UDCRJWJGTDSDSB-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 395.53, ALogP 3.7, HBA 4, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCC(c2ccccc2)C1
InChIKey: NXSHBISDQOIOHU-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 450.5, ALogP 6.17, HBA 5, HBD 1, PSA 84.4, QED 0.35
Compound (SMILES): Cc1nnc(-c2cnn(-c3ccccc3)c2N)n1Cc1ccccc1
InChIKey: MBOLZWGJNSKUQE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.4, ALogP 3.07, HBA 6, HBD 1, PSA 74.55, QED 0.62
Compound (SMILES): Cc1cc2ncn(CC(=O)c3ccc(O)c(O)c3)c2cc1C.Cl
InChIKey: SZDROCAETVGNDZ-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 296.33, ALogP 2.95, HBA 5, HBD 2, PSA 75.35, QED 0.58
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)NCC(=O)NC(c2nc3ccccc3[nH]2)C(C)C)cc1
InChIKey: NSRYOFISWZEAOR-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 428.51, ALogP 2.56, HBA 5, HBD 3, PSA 121.02, QED 0.48
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2ncnc3sc(C)cc23)c1
InChIKey: KZGQBUQPCBXVHG-UHFFFAOYSA-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 = 5456 nM (pChEMBL 5.260000228881836)
Descriptors: MW 375.48, ALogP 3.75, HBA 7, HBD 1, PSA 73.34, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)CCSc2nc(C)cc(C)n2)c1
InChIKey: IGTQDVNQASXDQX-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.42, ALogP 3.52, HBA 4, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): c1ccc(-c2cnc(-c3ccccn3)nn2)cc1
InChIKey: AUTKUCVVRPJBCM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  18940 nM (pChEMBL 4.7230000495910645)
Descriptors: MW 234.26, ALogP 2.6, HBA 4, HBD 0, PSA 51.56, QED 0.68
Compound (SMILES): Fc1ccc(-n2cc(CNCCc3ccncc3)c(-c3ccccc3Cl)n2)cc1
InChIKey: NSPFWWRRXOHXRD-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3349.3 nM (pChEMBL 5.474999904632568)
Descriptors: MW 406.89, ALogP 5.06, HBA 4, HBD 1, PSA 42.74, QED 0.44
Compound (SMILES): O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1-c1ccccc1C(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: HMLIJGSRQAHTFN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  58466 nM (pChEMBL 4.232999801635742)
Descriptors: MW 758.84, ALogP 9.31, HBA 2, HBD 0, PSA 34.14, QED 0.1
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1CC(=O)N(c2ccccc2)C1
InChIKey: PJEQJCCYNNMGNN-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  8110 nM (pChEMBL 5.091000080108643)
Descriptors: MW 337.4, ALogP 3.29, HBA 4, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])s2)cc1S(=O)(=O)N1CCOCC1
InChIKey: IYOYRXNSHLXJBV-UHFFFAOYSA-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_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3778 nM (pChEMBL 5.420000076293945)
Descriptors: MW 411.46, ALogP 2.24, HBA 7, HBD 1, PSA 118.85, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)c2cccnc2N2CCCC2)cc1
InChIKey: DROCFMVVMWRWPH-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.36, ALogP 2.94, HBA 4, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): COC(=O)c1ccc(CN2C(=O)C(C)N(C(=O)c3c(F)cccc3F)c3ccccc32)cc1
InChIKey: SMBRYTPCKHXHRV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69509 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 450.44, ALogP 4.33, HBA 4, HBD 0, PSA 66.92, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(-n2ncc(Cl)c(Oc3ccc(OC)cc3)c2=O)cc1
InChIKey: JGRLFIKSGGTASH-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 400.82, ALogP 3.86, HBA 7, HBD 0, PSA 79.65, QED 0.58
Compound (SMILES): O=C1NC[C@H](c2ccccc2)OC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1
InChIKey: PNELVWKIINCXOE-NKSZJYEOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64573 nM (pChEMBL 4.190000057220459)
Descriptors: MW 572.68, ALogP 4.76, HBA 5, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)NNCc1ccc(N(CCCl)CCCl)cc1
InChIKey: WKLAUOSMKVLKIR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67513 nM (pChEMBL 4.171000003814697)
Descriptors: MW 419.36, ALogP 3.82, HBA 3, HBD 3, PSA 60.16, QED 0.35
Compound (SMILES): CCC(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: PGSAXCJWCDSMCF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 521.73, ALogP 5.32, HBA 4, HBD 2, PSA 78.51, QED 0.32
Compound (SMILES): Nc1ccccc1C#Cc1ccc([N+](=O)[O-])cc1
InChIKey: JCJSOROVNUFQFY-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 238.25, ALogP 2.58, HBA 3, HBD 1, PSA 69.16, QED 0.36
Compound (SMILES): Oc1cc(O)c(Cl)cn1
InChIKey: ZPLQIPFOCGIIHV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 145.54, ALogP 1.15, HBA 3, HBD 2, PSA 53.35, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIKey: AQBVWLYWQYDULW-VOTSOKGWSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 391.41, ALogP 1.73, HBA 6, HBD 0, PSA 113.97, QED 0.44
Compound (SMILES): CC(=O)c1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1
InChIKey: JBHBABLLRLCAGI-UHFFFAOYSA-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 = 6653 nM (pChEMBL 5.179999828338623)
Descriptors: MW 457.51, ALogP 2.04, HBA 6, HBD 1, PSA 113.09, QED 0.66
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O
InChIKey: JFCUVFVNVPBJDX-OUDXUNEISA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 613.64, ALogP 5.73, HBA 5, HBD 4, PSA 123.24, QED 0.27
Compound (SMILES): COc1ccc(C)cc1NC(=O)CCCOc1cc(=O)n(C)c2ccccc12
InChIKey: BQNFOJPRQCWDKL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Wee1 Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 380.44, ALogP 3.65, HBA 5, HBD 1, PSA 69.56, QED 0.64
Compound (SMILES): CCc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)sc1C
InChIKey: YHYFBIDRNOUKBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 424.54, ALogP 2.9, HBA 6, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): Cc1cccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)Cc3ccccc3)cc2)c1
InChIKey: DGQWIHOPQAGTEQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 527.69, ALogP 4.91, HBA 4, HBD 2, PSA 78.51, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)COc2ccc(Br)cc2)cc1C
InChIKey: RWIDVNVZMYWKDU-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 484.37, ALogP 1.96, HBA 5, HBD 3, PSA 113.6, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)CNc2ccccc2N2CCCC2=O)cc1S(=O)(=O)N1CCOCC1
InChIKey: DCPYFGSYBFPJGK-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  21760 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 472.57, ALogP 2.19, HBA 6, HBD 2, PSA 108.05, QED 0.64
Compound (SMILES): CCCCN1C(=O)/C(=N\Nc2ccccc2Cl)c2ccccc21
InChIKey: WQJNLZGTDKASLN-FXBPSFAMSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 91600 nM (pChEMBL 4.039999961853027)
Descriptors: MW 327.82, ALogP 4.3, HBA 3, HBD 1, PSA 44.7, QED 0.83