lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC1/C=C\OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=C/C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
InChIKey: JQXXHWHPUNPDRT-PRBSCMOVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 822.95, ALogP 4.34, HBA 15, HBD 6, PSA 220.15, QED 0.11
Compound (SMILES): O=S(=O)(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: ZZDJXTXJNCWIHW-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 482.46, ALogP 3.94, HBA 6, HBD 1, PSA 84.42, QED 0.56
Compound (SMILES): COc1cccc(Nc2ncc3nc(C)c(=O)n(C)c3n2)c1
InChIKey: CVCXLDXDKXGULY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.32, ALogP 1.78, HBA 7, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): CS(=O)(=O)N1CCC2(CCN(c3ccncc3)CC2)CC1
InChIKey: YQAZFQAERQTWMJ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.43, ALogP 1.72, HBA 4, HBD 0, PSA 53.51, QED 0.83
Compound (SMILES): O=C(CNc1cccc2ccccc12)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: ZEUTZRYWGMGMEG-VXLYETTFSA-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 338.32, ALogP 2.9, HBA 6, HBD 2, PSA 109.77, QED 0.41
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2nc(N3CCC(C)CC3)cc(C)c2c1
InChIKey: JRIICOPQSWQPOB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.5, ALogP 5.04, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): COCCn1c(=O)c(-c2cccc(F)c2)nc2cncnc21
InChIKey: RHXWZUGPNJGSPW-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.29, ALogP 1.64, HBA 6, HBD 0, PSA 69.9, QED 0.73
Compound (SMILES): COc1ccccc1CN1CCCC2(CCN(C(=O)c3cccc(F)c3)CC2)C1
InChIKey: RJTQXEDGFYOBDM-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.51, ALogP 4.35, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(OC)cc1
InChIKey: FSNITHOUQGJHTR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 284.31, ALogP 2.57, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): COC(=O)C1(Cc2ccccc2)C=C2C(=C(C)C(=O)C2C)CN1
InChIKey: UNTMNFXUTWZNDG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.38, ALogP 2.21, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): Nc1nc2c(ncn2C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c(=O)[nH]1
InChIKey: WZRBAVDJTYIQBI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 595.57, ALogP 2.91, HBA 12, HBD 2, PSA 177.72, QED 0.2
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: VORMSOCEUSVILQ-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 434.53, ALogP 2.38, HBA 9, HBD 1, PSA 85.17, QED 0.52
Compound (SMILES): c1csc(CNc2ccnc(-c3ccoc3)n2)c1
InChIKey: OJKPXSCGGXKIGW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.32, ALogP 3.41, HBA 5, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): Cc1ccc(CSC(=N)Nc2ccccc2)cc1C
InChIKey: QXFDYFDVDSKUHD-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 270.4, ALogP 4.58, HBA 2, HBD 2, PSA 35.88, QED 0.63
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4ccoc4)ncn3)c2c1
InChIKey: SPFCQIWQUQIQBH-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 334.38, ALogP 3.88, HBA 5, HBD 2, PSA 75.97, QED 0.56
Compound (SMILES): CCCCOC(=O)c1cccc(NC(=O)/C=C/c2ccccc2Cl)c1
InChIKey: SPUZCTVFXPESII-VAWYXSNFSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.84, ALogP 4.95, HBA 3, HBD 1, PSA 55.4, QED 0.43
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc12
InChIKey: DWTIYXVTQFXHMQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 451.5, ALogP 5.09, HBA 6, HBD 1, PSA 94.84, QED 0.39
Compound (SMILES): Cc1ccc2sc(-c3ccc(N)cc3)nc2c1
InChIKey: VIMAXKCCOXWKIJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.33, ALogP 3.85, HBA 3, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc3c(N)c(C(=O)NCc4ccc(C)cc4)sc3n2)cc1
InChIKey: SGFQUGPMDXRHQI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.51, ALogP 4.79, HBA 5, HBD 2, PSA 77.24, QED 0.5
Compound (SMILES): Cc1nc2cnc(Oc3cccc(Cl)c3)nc2n(CCc2ccccc2)c1=O
InChIKey: RPPUBXGMPDWTLR-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.85, ALogP 4.18, HBA 6, HBD 0, PSA 69.9, QED 0.51
Compound (SMILES): CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@]1(C)OC(=O)C[C@@H]21
InChIKey: IMKJGXCIJJXALX-KNPMLCFXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.38, ALogP 3.93, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): COc1cccc(OCCOc2ccc(/C=C3/SC(=S)NC3=O)cc2)c1
InChIKey: GMQNUOKFNOLFMA-GZTJUZNOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.48, ALogP 3.64, HBA 6, HBD 1, PSA 56.79, QED 0.44
Compound (SMILES): CC1=C/C(=C(/c2ccc(O)c(C)c2)c2ccccc2C(=O)O)C=CC1=O
InChIKey: VRKTWSJIQFFUOJ-PGMHBOJBSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.38, ALogP 4.29, HBA 3, HBD 2, PSA 74.6, QED 0.87
Compound (SMILES): CN1CCN(c2nc(-c3ccoc3)nc3ccccc23)CC1
InChIKey: JPUZNDDDHTTZTP-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 294.36, ALogP 2.64, HBA 5, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): Cc1noc(C)c1-c1nccc(N2CCOCC2)n1
InChIKey: PVGLBAVCBYJRRQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 260.3, ALogP 1.59, HBA 6, HBD 0, PSA 64.28, QED 0.82
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(NCc4cccs4)c3c2)cc1
InChIKey: CIDXOLJXMDVKEY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.5, ALogP 4.67, HBA 5, HBD 1, PSA 58.12, QED 0.54
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cccc(Br)c3)c12
InChIKey: ISHUIJPLAGGONA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against huntingtin protein aggregation incubated for 48 hrs by multiplexed assay based HTT f3(agr) method
Measurement: AC50 = 35480 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.31, ALogP 3.8, HBA 8, HBD 0, PSA 69.38, QED 0.48
Compound (SMILES): c1cc(N2CCCC3(CCNCC3)C2)ccn1
InChIKey: XPTSEPHTIHPTNN-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 231.34, ALogP 2.05, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): COc1ccc(CNc2ccnc(-c3cccnc3)n2)c(OC)c1
InChIKey: SQFDXKPLFNUKOQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.37, ALogP 3.17, HBA 6, HBD 1, PSA 69.16, QED 0.75
Compound (SMILES): N#CCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc21
InChIKey: FTJFWZDKQOSTRJ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.37, ALogP 1.88, HBA 8, HBD 0, PSA 96.93, QED 0.66
Compound (SMILES): COc1ccccc1[C@H]1C(c2ccccc2)=NN(c2ccccc2)[C@@H]1CO
InChIKey: URTBUPVLCXWDKD-IFMALSPDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.44, ALogP 4.06, HBA 4, HBD 1, PSA 45.06, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)CCCCC#Cc2ccccc2)cc1
InChIKey: AOOXPDIGHPPAHR-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.39, ALogP 4.25, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)CCN(C(c1ccccc1)c1ccccc1)CC2
InChIKey: ZHZDOFGJVXQUCG-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.59, ALogP 5.13, HBA 3, HBD 0, PSA 28.48, QED 0.58
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)c1cccnc1)c1ccccc1
InChIKey: AZZRMRADHRGWAJ-NDCPRFKKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.58, ALogP 6.01, HBA 3, HBD 2, PSA 71.09, QED 0.35
Compound (SMILES): C[C@@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@@]34C=O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIKey: ODJLBQGVINUMMR-XRSHJXDBSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 404.5, ALogP 1.9, HBA 6, HBD 3, PSA 104.06, QED 0.48
Compound (SMILES): C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1C[C@@H](O)[C@H]2O
InChIKey: PROQIPRRNZUXQM-TYENPDHQSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 288.39, ALogP 2.58, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(COc2cc(C)cc(C)c2)o1
InChIKey: GZGFDVPMTDXICR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.41, ALogP 4.51, HBA 5, HBD 1, PSA 77.77, QED 0.64
Compound (SMILES): CN(Cc1ccco1)c1ccnc(-c2ccoc2)n1
InChIKey: IRFSPNKZYVIMOZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.28, ALogP 2.97, HBA 5, HBD 0, PSA 55.3, QED 0.72
Compound (SMILES): N#Cc1cccc(-c2nc(N3CCNCC3)c3ccccc3n2)c1
InChIKey: QLFGTXDINLSVPE-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 315.38, ALogP 2.58, HBA 5, HBD 1, PSA 64.84, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1OC
InChIKey: HTHIXVFAWRDIPL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.44, ALogP 4.33, HBA 6, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: TYDIODOZKKFPIB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.49, ALogP 2.46, HBA 8, HBD 1, PSA 85.17, QED 0.5
Compound (SMILES): COc1ccc(-c2coc3cc(OC(C)=O)cc(OC(C)=O)c3c2=O)cc1
InChIKey: VXOBVHAUXZVHTL-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 368.34, ALogP 3.32, HBA 7, HBD 0, PSA 92.04, QED 0.52
Compound (SMILES): Cc1nc2cnc(N(C)C)nc2n(-c2ccccc2)c1=O
InChIKey: NYEUKPATTKQOPL-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 281.32, ALogP 1.55, HBA 6, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(Cc3cccs3)c2n1
InChIKey: ABHJUZQJWKCQDG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 369.48, ALogP 3.46, HBA 8, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)Nc1cc(Cl)ccc1Cl
InChIKey: KBZFHKMSRODRDU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.78, ALogP 5.68, HBA 2, HBD 2, PSA 44.37, QED 0.65
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: JQYVWEYKDHHMNY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.55, ALogP 5.25, HBA 6, HBD 2, PSA 85.47, QED 0.36
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCCCC1)c1ccc(F)cc1
InChIKey: GLYOTJDYRRYDOX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 487.98, ALogP 5.52, HBA 4, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)CCS(=O)(=O)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1
InChIKey: GAAURUADLZVSEH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 509.46, ALogP 3.7, HBA 8, HBD 1, PSA 116.71, QED 0.48
Compound (SMILES): COc1ccccc1CNc1nc(-c2cccnc2)nc2ccccc12
InChIKey: GUORCPCVVNPBOU-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): O=S(=O)(Nc1cccc(Cl)c1)c1ccc2[nH]c3c(c2c1)CCCCCC3
InChIKey: FBLMEIDGPVNRFF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.92, ALogP 5.28, HBA 2, HBD 2, PSA 61.96, QED 0.64
Compound (SMILES): COc1ccccc1-n1c(/C=C/c2c(C)n(C)c3ccccc23)nc2ccccc2c1=O
InChIKey: NCTOKBKKTAGIFM-WUKNDPDISA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.5, ALogP 5.36, HBA 5, HBD 0, PSA 49.05, QED 0.39
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]12)c1csc(N)n1.[Na+]
InChIKey: AZZMGZXNTDTSME-IMTJYWFQSA-M
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.47, ALogP -0.62, HBA 11, HBD 3, PSA 173.51, QED 0.21
Compound (SMILES): CCOC(=O)C1CCCN(c2c(C(=O)c3ccc(OCC)cc3)cnc3ccccc23)C1
InChIKey: FWIDIZNLGZOMBQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.52, ALogP 4.64, HBA 6, HBD 0, PSA 68.73, QED 0.4
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1nsc2ccccc12
InChIKey: YQPGNFXSUHYDRB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 365.46, ALogP 4.17, HBA 4, HBD 1, PSA 62.3, QED 0.76
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)c1C
InChIKey: NSDZUQOGELDUMF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 490.6, ALogP 5.66, HBA 6, HBD 1, PSA 61.61, QED 0.38
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCC2(CC1)CCN(C(=O)c1ccco1)CC2
InChIKey: PLDCNLKZUWHIRF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.44, ALogP 3.97, HBA 3, HBD 1, PSA 65.79, QED 0.85
Compound (SMILES): Cc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(C)c32)cc1
InChIKey: YAQUHAGUTWROKM-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 344.21, ALogP 3.8, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(Nc3cccc(OC)c3)nc21
InChIKey: OPXFMFKDCDSXAM-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 431.5, ALogP 3.37, HBA 8, HBD 1, PSA 91.16, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc(C)c(C)c1
InChIKey: WAPQAVPWNHUFHY-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.43, ALogP 4.17, HBA 5, HBD 2, PSA 89.8, QED 0.63
Compound (SMILES): Cc1nc2cnc(Nc3ccccc3)nc2n(C2CC2)c1=O
InChIKey: HNMUOXBYMSVHJX-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.33, ALogP 2.57, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): Cc1ccc(Cl)cc1Nc1nn2c(=O)c3ccc(C(=O)NCc4cccs4)cc3nc2s1
InChIKey: ZVEUKGULEBDBLT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 481.99, ALogP 5, HBA 8, HBD 2, PSA 88.39, QED 0.37
Compound (SMILES): Cc1ccccc1-c1nc2cc(NC(=O)c3cccc(OCCC(C)C)c3)ccc2o1
InChIKey: QKFJSBNJLQCIOG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 414.51, ALogP 6.48, HBA 4, HBD 1, PSA 64.36, QED 0.38
Compound (SMILES): c1csc(-c2nc(NCC3CCCO3)c3ccccc3n2)c1
InChIKey: MCZFZLMJGFTZMS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.41, ALogP 3.95, HBA 5, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCCF)c2cccnc2)cc1
InChIKey: HXLJLXYOFUCASD-TWHANJRLSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 519.57, ALogP 4.64, HBA 6, HBD 2, PSA 106.62, QED 0.36
Compound (SMILES): CCOc1ccc(NC(=O)c2c(NCc3ccc(C)o3)sc3c2CCCCC3)cc1
InChIKey: MZYDOUHOJGUWCE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.57, ALogP 6.18, HBA 5, HBD 2, PSA 63.5, QED 0.44
Compound (SMILES): Nc1c(C(=O)Nc2ccc(Cl)cc2)sc2nc3c(cc12)N1CCC3CC1
InChIKey: HMCFCXLJUSZJHG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.89, ALogP 4.48, HBA 5, HBD 2, PSA 71.25, QED 0.68
Compound (SMILES): Cc1ccc(-c2nn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c3ccccc23)cc1
InChIKey: KVSCTYHKDTWJRZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.42, ALogP 5.03, HBA 4, HBD 1, PSA 63.99, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](C)COC(=O)C/C=C\[C@@H]2C)cc1
InChIKey: DWYKDQZHOOPEGH-DTTBIUFHSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 542.65, ALogP 2.69, HBA 7, HBD 2, PSA 127.87, QED 0.44
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CCCN(c3ncccn3)C2)CC1
InChIKey: VALMSYYYLWCEFV-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.44, ALogP 3.36, HBA 5, HBD 0, PSA 58.56, QED 0.83
Compound (SMILES): CCOC(=O)c1ccccc1Nc1cc(C)nc2nc(-c3ccco3)nn12
InChIKey: NWUIYRYZSPYHOH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 363.38, ALogP 3.61, HBA 8, HBD 1, PSA 94.55, QED 0.54
Compound (SMILES): CCc1ccc(-n2nc(CO)c(C(=O)NC)n2)cc1
InChIKey: FUYDWVKXVUWHOB-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 260.3, ALogP 0.68, HBA 5, HBD 2, PSA 80.04, QED 0.85
Compound (SMILES): O=c1cnc2cnc(Nc3ccccc3)nc2n1CCc1ccccc1
InChIKey: JMOWXLPURTUBKW-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.39, ALogP 3.17, HBA 6, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1c(NCc2sccc2C)sc2c1CCCC2
InChIKey: CARFOZSNCIVRDD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.03, ALogP 6.52, HBA 5, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): CCOC(=O)C1CCN(c2c(C(=O)c3ccc(OC)cc3)cnc3ccccc23)CC1
InChIKey: AXHAZUREEYRTIZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.49, ALogP 4.25, HBA 6, HBD 0, PSA 68.73, QED 0.44
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)CC12CCC(CC1=O)C2(C)C)c1ccc(C(=O)OC)cc1
InChIKey: CZEPUPRPJMABOT-VXLYETTFSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 489.68, ALogP 5.36, HBA 5, HBD 1, PSA 89.54, QED 0.33
Compound (SMILES): C[C@@H](C(=O)NCc1ccccc1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: WQTGKLHQESDVBY-IURLTMSJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.59, ALogP 5.63, HBA 3, HBD 2, PSA 67.43, QED 0.44
Compound (SMILES): CN(C)c1ncc2nc(-c3cccs3)c(=O)n(CCC#N)c2n1
InChIKey: XLPHCPGCLFTIMY-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.39, ALogP 1.89, HBA 8, HBD 0, PSA 87.7, QED 0.73
Compound (SMILES): CC(C)=C[C@H]1[C@@H](COC(=O)c2ccccc2Cl)C1(C)C
InChIKey: MGRJCCWBLNKZOA-UONOGXRCSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.81, ALogP 4.74, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): Cn1c(=O)c2nc(SCc3ccccn3)[nH]c2n(C)c1=S
InChIKey: JEQRSEYZISVMFU-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.42, ALogP 2.02, HBA 7, HBD 1, PSA 68.5, QED 0.59
Compound (SMILES): NNC(=O)CCSc1ccccc1
InChIKey: CKHPOCWCCXUBPP-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 196.28, ALogP 1.16, HBA 3, HBD 2, PSA 55.12, QED 0.33
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc2n1CCc1ccccc1
InChIKey: KAYLPNFSANREGV-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 441.54, ALogP 3.05, HBA 7, HBD 0, PSA 73.14, QED 0.44
Compound (SMILES): COC(=O)C1(Cc2ccccc2)C=C2C(=C(c3ccccc3)C(=O)C2C)CN1
InChIKey: UOOWXIRWAHGOBJ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.45, ALogP 3.34, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)C1
InChIKey: HWUHBHNZPIMNRK-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 378.43, ALogP 3.91, HBA 5, HBD 0, PSA 72.64, QED 0.64
Compound (SMILES): COCCCNC(=O)c1ccc2c(c1)N=C(C)c1c(C)ccc(C)c1S2
InChIKey: QWYDYKAMXKPRPH-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 368.5, ALogP 4.68, HBA 4, HBD 1, PSA 50.69, QED 0.78
Compound (SMILES): COc1cc(C2CC(=O)Oc3ccc(O)cc32)cc(OC)c1OC
InChIKey: IOOLSQDBQRPPNU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 330.34, ALogP 2.86, HBA 6, HBD 1, PSA 74.22, QED 0.69
Compound (SMILES): O=C(CCCn1c(=O)c2cccn2c2ccccc21)NCCc1ccc(Cl)cc1
InChIKey: NNVPNONHTJADEQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.9, ALogP 4.05, HBA 4, HBD 1, PSA 55.51, QED 0.5
Compound (SMILES): CC1CCC2C(=O)N3C(CCC(C)C3c3ccc(-c4ccco4)cc3)C(=O)N2C1c1ccc(-c2ccco2)cc1
InChIKey: FSOOYSBDWAMAPZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 534.66, ALogP 7.26, HBA 4, HBD 0, PSA 66.9, QED 0.28
Compound (SMILES): CN1CCc2cc3c(cc2[C@@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3
InChIKey: IYGYMKDQCDOMRE-QZTJIDSGSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.36, ALogP 2.58, HBA 7, HBD 0, PSA 66.46, QED 0.72
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CCCN(Cc3ccncc3)C2)CC1
InChIKey: BUISWGSNHZRQCM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.45, ALogP 2.39, HBA 5, HBD 0, PSA 62.22, QED 0.85
Compound (SMILES): Cc1ccc(-c2csc(-c3c(N)c(C(=O)c4ccc5c(c4)OCO5)n4ccccc34)n2)cc1C
InChIKey: OAIFYMMYPKJGJJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.55, ALogP 5.89, HBA 7, HBD 1, PSA 78.85, QED 0.33
Compound (SMILES): N#Cc1c(-n2ncnc2-c2ccccc2C(F)(F)F)sc2c1CCCCC2
InChIKey: AIBKNQVVYKIQAL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.42, ALogP 5.16, HBA 5, HBD 0, PSA 54.5, QED 0.57
Compound (SMILES): CCCCCCCCCCOC[n+]1cn(Cc2ccccc2)c2ccccc21.[Cl-]
InChIKey: KGLJASFAFAYUAD-UHFFFAOYSA-M
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.57, ALogP 6.09, HBA 2, HBD 0, PSA 18.04, QED 0.26
Compound (SMILES): COc1ccccc1NC(=O)c1sc(-c2ccc(Cl)cc2)cc1N
InChIKey: ZAOOAZCUUUTZAZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.85, ALogP 4.91, HBA 4, HBD 2, PSA 64.35, QED 0.7
Compound (SMILES): CC1CCC2C(=O)N3C(CCC(C)[C@@H]3c3ccc(Br)cc3)C(=O)N2C1c1ccc(Br)cc1
InChIKey: WFMZEOAASVEOPI-SPSPGWCGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 560.33, ALogP 6.26, HBA 2, HBD 0, PSA 40.62, QED 0.44