lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(C#N)c1
InChIKey: BMRBPHNMEXQOHH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 418.45, ALogP 4.15, HBA 5, HBD 1, PSA 89.85, QED 0.54
Compound (SMILES): COc1cccc(N2C(=O)C(c3c(C)[nH]n(-c4ccccc4)c3=O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)c1
InChIKey: OISFZXUCAHBWGA-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 525.53, ALogP 4.97, HBA 5, HBD 1, PSA 84.4, QED 0.52
Compound (SMILES): COc1ccc(N2C(=O)C(c3c(C)[nH]n(-c4ccccc4)c3=O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1
InChIKey: SIONQJFIRLZVBE-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 525.53, ALogP 4.97, HBA 5, HBD 1, PSA 84.4, QED 0.52
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccccc2Cl)C2=C1C(=O)CC(C)(C)C2
InChIKey: OWACOCJGOCRHEK-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 529.95, ALogP 5.62, HBA 4, HBD 1, PSA 75.17, QED 0.48
Compound (SMILES): Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SBBYBXSFWOLDDG-JLTOFOAXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.2239 nM (pChEMBL 9.649999618530273)
Descriptors: MW 491.45, ALogP 5.93, HBA 2, HBD 1, PSA 35.58, QED 0.54
Compound (SMILES): CC(=O)O.Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SOVDZYIWONLWDU-OWKALNPCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 491.45, ALogP 5.93, HBA 2, HBD 1, PSA 35.58, QED 0.54
Compound (SMILES): CC(=O)O.Cc1cc(F)ccc1[C@@H]1CNCCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SOVDZYIWONLWDU-MRVNXENUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 491.45, ALogP 5.93, HBA 2, HBD 1, PSA 35.58, QED 0.54
Compound (SMILES): Cc1cc(F)ccc1[C@@H]1CNCCN1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SBBYBXSFWOLDDG-XOBRGWDASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 491.45, ALogP 5.93, HBA 2, HBD 1, PSA 35.58, QED 0.54
Compound (SMILES): COc1ccc(C(=O)NC(N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1OC
InChIKey: JHZRDRWHVOVJCP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 423.52, ALogP 3.65, HBA 5, HBD 3, PSA 107.77, QED 0.28
Compound (SMILES): COc1ccc(C(=O)NC(N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1
InChIKey: QVACQMHXGNHFIZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.49, ALogP 3.64, HBA 4, HBD 3, PSA 98.54, QED 0.31
Compound (SMILES): COc1ccc(CCC(=O)NC(N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1OC
InChIKey: UGVSXWSECRGGLH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.57, ALogP 3.97, HBA 5, HBD 3, PSA 107.77, QED 0.24
Compound (SMILES): COc1ccc(CCC(=O)NC(N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1
InChIKey: CDHUOCKXFZIOMY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 421.55, ALogP 3.96, HBA 4, HBD 3, PSA 98.54, QED 0.27
Compound (SMILES): CC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: YPNTWZPSZSYNCY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 300.35, ALogP 3.42, HBA 4, HBD 0, PSA 56.51, QED 0.64
Compound (SMILES): COC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: BIODYAWGGUDHNK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.35, ALogP 3, HBA 5, HBD 0, PSA 65.74, QED 0.49
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccco2)nc1SC
InChIKey: FLJAMCIHLYTQCT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.35, ALogP 2.96, HBA 7, HBD 0, PSA 70.15, QED 0.69
Compound (SMILES): CSc1nc(-c2ccco2)nn1C(=O)c1ccccc1
InChIKey: WHPLFFUAOTXPOV-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 285.33, ALogP 2.95, HBA 6, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): CSc1nc(-c2ccco2)nn1C(=O)c1ccc(C)cc1
InChIKey: QOLOIIDNXILJRE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 159.61 nM (pChEMBL 6.800000190734863)
Descriptors: MW 299.36, ALogP 3.26, HBA 6, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccco3)nc2SC)cc1OC
InChIKey: UJHCYBGLPMMJDH-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: PUBCHEM_BIOASSAY: Complement C1s ELISA. (Class of assay: confirmatory) [Related pubchem assays: 538, 787 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.38, ALogP 2.97, HBA 8, HBD 0, PSA 79.38, QED 0.66
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccccc1
InChIKey: CHVZOWCOGXNDSX-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 640.61, ALogP 1.37, HBA 12, HBD 8, PSA 209.97, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccco1
InChIKey: UDWNPVNNKIARQJ-ZYOMLLCTSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 630.57, ALogP 0.96, HBA 13, HBD 8, PSA 223.11, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccoc1
InChIKey: CKZQRLWHKRYFRR-ZYOMLLCTSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 630.57, ALogP 0.96, HBA 13, HBD 8, PSA 223.11, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccc[nH]1
InChIKey: XOMZJOAPLVTCQA-ZYOMLLCTSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 629.58, ALogP 0.7, HBA 12, HBD 9, PSA 225.76, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccccn1
InChIKey: QWSMQRWLJNPGBU-NLOMZQFXSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 641.59, ALogP 0.76, HBA 13, HBD 8, PSA 222.86, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cccnc1
InChIKey: PSYLHWYQVQZJNK-NLOMZQFXSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 641.59, ALogP 0.76, HBA 13, HBD 8, PSA 222.86, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccncc1
InChIKey: XEZUYMNGNKRDNI-NLOMZQFXSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 641.59, ALogP 0.76, HBA 13, HBD 8, PSA 222.86, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cnccn1
InChIKey: ZKTWDOVLQKYFQC-ZYOMLLCTSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 642.58, ALogP 0.16, HBA 14, HBD 8, PSA 235.75, QED 0.11
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccc2ccccc2n1
InChIKey: ZQOMALLUXLTLER-PFELOJGESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 691.65, ALogP 1.92, HBA 13, HBD 8, PSA 222.86, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cnc2ccccc2c1
InChIKey: FPRAZRDYTZXMOW-PFELOJGESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 691.65, ALogP 1.92, HBA 13, HBD 8, PSA 222.86, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccnc2ccccc12
InChIKey: AZIQUAHDYZVKOG-PFELOJGESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 691.65, ALogP 1.92, HBA 13, HBD 8, PSA 222.86, QED 0.12
Compound (SMILES): Cc1ccc(CNN2C(=O)c3c(c4c5ccc(O)cc5n(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4c4[nH]c5cc(O)ccc5c34)C2=O)cc1
InChIKey: BKTZMKDFILCMTJ-IWCRPMNOSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 654.63, ALogP 1.68, HBA 12, HBD 8, PSA 209.97, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccc([N+](=O)[O-])cc1
InChIKey: ACLQAUIMKARIGC-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 685.6, ALogP 1.28, HBA 14, HBD 8, PSA 253.11, QED 0.07
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccc(Br)cc1
InChIKey: MCESCZGPCRHNSV-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 719.5, ALogP 2.13, HBA 12, HBD 8, PSA 209.97, QED 0.12
Compound (SMILES): N#Cc1ccc(CNN2C(=O)c3c(c4c5ccc(O)cc5n(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4c4[nH]c5cc(O)ccc5c34)C2=O)cc1
InChIKey: XMXWXFBCRWKXLQ-IWCRPMNOSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 665.62, ALogP 1.24, HBA 13, HBD 8, PSA 233.76, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccc(O)cc1
InChIKey: JADCIOKDDGPIRK-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 656.6, ALogP 1.08, HBA 13, HBD 9, PSA 230.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccc(CO)cc1
InChIKey: IFTUKBXWOQVHMS-IWCRPMNOSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 670.63, ALogP 0.86, HBA 13, HBD 9, PSA 230.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cccc(O)c1
InChIKey: JHJHUOAYKJHXSY-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 656.6, ALogP 1.08, HBA 13, HBD 9, PSA 230.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cccc(CO)c1
InChIKey: OJSXVODGEDAEIJ-IWCRPMNOSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 670.63, ALogP 0.86, HBA 13, HBD 9, PSA 230.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccccc1CO
InChIKey: QFJBDNXJJSQIJV-IWCRPMNOSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 670.63, ALogP 0.86, HBA 13, HBD 9, PSA 230.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cccc(CO)n1
InChIKey: RTWGXFRLCDXCRX-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 671.62, ALogP 0.26, HBA 14, HBD 9, PSA 243.09, QED 0.1
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccc(CO)cn1
InChIKey: ZGGBVOJMTZBIFE-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 671.62, ALogP 0.26, HBA 14, HBD 9, PSA 243.09, QED 0.1
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cc(CO)ccn1
InChIKey: SNRSFUYBTCNHCF-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 671.62, ALogP 0.26, HBA 14, HBD 9, PSA 243.09, QED 0.1
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ncccc1CO
InChIKey: UBFSRDRFMRALDL-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 671.62, ALogP 0.26, HBA 14, HBD 9, PSA 243.09, QED 0.1
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cnccc1CO
InChIKey: NCVBNJQPUSBBQD-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 671.62, ALogP 0.26, HBA 14, HBD 9, PSA 243.09, QED 0.1
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cncc(CO)c1
InChIKey: RISOARGYJVIGML-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 671.62, ALogP 0.26, HBA 14, HBD 9, PSA 243.09, QED 0.1
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccc(CO)nc1
InChIKey: JKIFRESPTATQIO-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 671.62, ALogP 0.26, HBA 14, HBD 9, PSA 243.09, QED 0.1
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccncc1CO
InChIKey: WBTSSKZUOZKBDD-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 671.62, ALogP 0.26, HBA 14, HBD 9, PSA 243.09, QED 0.1
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccnc(CO)c1
InChIKey: WSTZEXQZDPGROF-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 671.62, ALogP 0.26, HBA 14, HBD 9, PSA 243.09, QED 0.1
Compound (SMILES): CN(C)c1ccc(-c2c3ccc(=[N+](C)C)cc-3[se]c3cc(N(C)C)ccc23)cc1.[Br-]
InChIKey: FTPIYARQSICTBA-UHFFFAOYSA-M
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibition of verapamil-stimulated ATPase activity of mouse cysteine-less MDR3
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 449.48
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1cc2c(cc1Br)-c1ccccc1C2=O
InChIKey: PCTWMIAAJZTNHU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 422.23, ALogP 4.61, HBA 3, HBD 2, PSA 83.47, QED 0.51
Compound (SMILES): O=C1Oc2ccc3ccccc3c2CC1C(=O)c1ccccc1Cl
InChIKey: AFEIVIYLCPBBNV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 by Flour de Lys assay
Measurement: IC50 = 89800 nM (pChEMBL 4.050000190734863)
Descriptors: MW 336.77, ALogP 4.45, HBA 3, HBD 0, PSA 43.37, QED 0.3
Compound (SMILES): CC(=O)c1c(Nc2ccc(F)c(F)c2F)[nH]c2c(Cl)ccc(C)c2c1=O
InChIKey: DEVNWDCZOKCSRX-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay using pep1 as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.75, ALogP 4.85, HBA 3, HBD 2, PSA 61.96, QED 0.5
Compound (SMILES): CC(=O)c1c(Nc2cc(C)ccc2F)[nH]c2c(Cl)ccc(C(F)(F)F)c2c1=O
InChIKey: IRBZDQJAWPDOMD-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay using pep1 as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.77, ALogP 5.59, HBA 3, HBD 2, PSA 61.96, QED 0.43
Compound (SMILES): CC(=O)c1c(Nc2cc(F)c(F)cc2F)[nH]c2c(F)cc(F)cc2c1=O
InChIKey: JTLXPFQOLMZPDA-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay using pep1 as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.26, ALogP 4.17, HBA 3, HBD 2, PSA 61.96, QED 0.41
Compound (SMILES): CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC
InChIKey: ZEZGJKSEBRELAS-PEDHHIEDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) assessed as reduction in 7-amino-4-methylcoumarin formation using Z-Arg-Arg-MCA as substrate preincubated for 3 mins followed by substrate addition and measured after 10 mins by fluorescence spectrometric method
Measurement: IC50 = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 383.45, ALogP -0.11, HBA 5, HBD 3, PSA 128.34, QED 0.48
Compound (SMILES): CCC(C(=O)Nc1ccncc1)c1ccccc1
InChIKey: MODBYAQUXXEFRM-UHFFFAOYSA-N
Target: Sterol 14alpha-demethylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP9
Assay: Binding affinity to Mycobacterium tuberculosis His4-tagged recombinant CYP51 inhibitor binding site expressed in Escherichia coli HMS174(DE3) by UV-visible spectral titration method
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 240.31, ALogP 3.21, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Cc1cccc(N(Cc2cc(=O)[nH]c3c(F)cccc23)C(=O)c2scnc2C)c1
InChIKey: YHRKPLXYJAETRW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 407.47, ALogP 4.59, HBA 4, HBD 1, PSA 66.06, QED 0.54
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1ccc(Cl)cc1
InChIKey: XWHHQKKQWSKFJI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 427.89, ALogP 4.93, HBA 4, HBD 1, PSA 66.06, QED 0.5
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(F)c1
InChIKey: PRRWTJDKSYTQRZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 411.43, ALogP 4.42, HBA 4, HBD 1, PSA 66.06, QED 0.54
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1ccccc1Cl
InChIKey: PBACZNNCRUWDOK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 427.89, ALogP 4.93, HBA 4, HBD 1, PSA 66.06, QED 0.5
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: UNXUBXXLEVFSIH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.89, ALogP 4.93, HBA 4, HBD 1, PSA 66.06, QED 0.5
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2cccc(Cl)c2)C2=C1C(=O)CC(C)(C)C2
InChIKey: CQENTNJXTSZYFA-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 529.95, ALogP 5.62, HBA 4, HBD 1, PSA 75.17, QED 0.48
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccc(Cl)cc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: PKXRVSAGLULXTB-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 529.95, ALogP 5.62, HBA 4, HBD 1, PSA 75.17, QED 0.48
Compound (SMILES): CCc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: CWKSSAUPQAOVRF-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 509.53, ALogP 5.22, HBA 4, HBD 1, PSA 75.17, QED 0.52
Compound (SMILES): CCCCCCCCCCN1C[C@@H](O)[C@@H](O)[C@H](O)C1=O
InChIKey: AJVIZOMIDNOVIX-MCIONIFRSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human placental beta-glucocerebrosidase
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 287.4, ALogP 1.05, HBA 4, HBD 3, PSA 81, QED 0.55
Compound (SMILES): COc1ccc(CCCC(=O)NC(N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1
InChIKey: FQMPCLYFSSMAJX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 435.57, ALogP 4.35, HBA 4, HBD 3, PSA 98.54, QED 0.25
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)NC(NC(=O)CCCc1ccccc1)C(C)(C)C
InChIKey: XXPHSXHVTAUNJP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 405.55, ALogP 4.34, HBA 3, HBD 3, PSA 89.31, QED 0.28
Compound (SMILES): CSc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccnc2C)C(C)(C)C)cc1
InChIKey: RUQCYEXVQDXBLC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.57, ALogP 3.68, HBA 5, HBD 3, PSA 102.2, QED 0.21
Compound (SMILES): Cc1ncccc1N/C(=N\C#N)NC(NC(=O)Cc1ccc(Cl)cc1)C(C)(C)C
InChIKey: QTDONOXURZFSIG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 412.93, ALogP 3.61, HBA 4, HBD 3, PSA 102.2, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1
InChIKey: PGDFFQTZZYUSBF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.28, ALogP 2.12, HBA 6, HBD 1, PSA 86.94, QED 0.77
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1
InChIKey: VLVDOLXNKMIANU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 828.17 nM (pChEMBL 6.079999923706055)
Descriptors: MW 284.28, ALogP 1.82, HBA 7, HBD 1, PSA 96.17, QED 0.79
Compound (SMILES): Nc1nc(-c2ccco2)nn1C(=O)c1ccccc1
InChIKey: IGCDDPNPYAFVCA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.25, ALogP 1.81, HBA 6, HBD 1, PSA 86.94, QED 0.75
Compound (SMILES): Nc1nc(-c2ccco2)nn1C(=O)c1ccc(Cl)cc1
InChIKey: PMYRDJAEGIUHCC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 1461.74 nM (pChEMBL 5.829999923706055)
Descriptors: MW 288.69, ALogP 2.46, HBA 6, HBD 1, PSA 86.94, QED 0.78
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1OC
InChIKey: IBVNBVQKMBGFOA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.3, ALogP 1.83, HBA 8, HBD 1, PSA 105.4, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccco2)nc1N
InChIKey: BGOHEHPDIIPCBT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 6933.04 nM (pChEMBL 5.159999847412109)
Descriptors: MW 284.28, ALogP 1.82, HBA 7, HBD 1, PSA 96.17, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1)c1ccccc1Cl
InChIKey: ZYURNHOEBWWJHI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 449.87, ALogP 5.71, HBA 6, HBD 4, PSA 99.17, QED 0.28
Compound (SMILES): CC(=O)N1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1
InChIKey: GAAHSFKFIMENOG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal flag-tagged Aurora B E161T mutant expressed in Escherichia coli BL21-DE3
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 602.07, ALogP 5.24, HBA 7, HBD 3, PSA 119.56, QED 0.25
Compound (SMILES): CCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1
InChIKey: AKSIZPIFQAYJGF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal flag-tagged Aurora B E161T mutant expressed in Escherichia coli BL21-DE3
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 588.09, ALogP 5.72, HBA 7, HBD 3, PSA 102.49, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
InChIKey: CLOQRRBPZHLSQE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 449.87, ALogP 5.71, HBA 6, HBD 4, PSA 99.17, QED 0.28
Compound (SMILES): CN(C)c1ccc(-c2c3ccc(=[N+](C)C)cc-3[se]c3c4c5c(cc23)CCCN5CCC4)cc1.[Br-]
InChIKey: YVOHUHPNIYJWCI-UHFFFAOYSA-M
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of verapamil-stimulated ATPase activity of human histidine10-tagged MDR1 expressed in BHK cells
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 501.56
Compound (SMILES): N#Cc1ccnc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)CN2)c1
InChIKey: KEJJLAINBBOGHE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 360.37, ALogP 3.53, HBA 4, HBD 1, PSA 61.07, QED 0.78
Compound (SMILES): Fc1ccc(C2(c3ccc(F)cc3)CNC(c3cnccn3)=N2)cc1
InChIKey: MGAGGIYVXPYGLM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 336.35, ALogP 3.05, HBA 4, HBD 1, PSA 50.17, QED 0.8
Compound (SMILES): C[C@@H]1NC(c2cc(C#N)ccn2)=NC1(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: FPIADEBJTXXJKB-AWEZNQCLSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 374.39, ALogP 3.91, HBA 4, HBD 1, PSA 61.07, QED 0.76
Compound (SMILES): C[C@H]1NC(c2cc(C#N)ccn2)=NC1(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: FPIADEBJTXXJKB-CQSZACIVSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 374.39, ALogP 3.91, HBA 4, HBD 1, PSA 61.07, QED 0.76
Compound (SMILES): O=C(Nc1ccncc1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
InChIKey: ADRNPUSZBRQDBG-UHFFFAOYSA-N
Target: Sterol 14alpha-demethylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP9
Assay: Binding affinity to Mycobacterium tuberculosis His4-tagged recombinant CYP51 inhibitor binding site expressed in Escherichia coli HMS174(DE3) by UV-visible spectral titration method
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.5, ALogP 2.74, HBA 7, HBD 2, PSA 113.94, QED 0.49
Compound (SMILES): C[C@]12CC(=O)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: WKUQOYYYFVBROI-ZZCKCESHSA-N
Target: Sterol 14alpha-demethylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP9
Assay: Binding affinity to Mycobacterium tuberculosis His4-tagged recombinant CYP51 substrate binding site expressed in Escherichia coli HMS174(DE3) by UV-visible spectral titration method
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.36, ALogP 3, HBA 3, HBD 1, PSA 54.37, QED 0.8
Compound (SMILES): O=C(Nc1ccncc1)C1(c2ccccc2)CCOCC1
InChIKey: AQTYBNUVNMQOJK-UHFFFAOYSA-N
Target: Sterol 14alpha-demethylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP9
Assay: Binding affinity to Mycobacterium tuberculosis His4-tagged recombinant CYP51 inhibitor binding site expressed in Escherichia coli HMS174(DE3) by UV-visible spectral titration method
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.34, ALogP 2.77, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): NCC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: IIQVHKINCMEVON-UHFFFAOYSA-N
Target: Sterol 14alpha-demethylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP9
Assay: Binding affinity to Mycobacterium tuberculosis His4-tagged recombinant CYP51 inhibitor binding site expressed in Escherichia coli HMS174(DE3) by UV-visible spectral titration method
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.33, ALogP 2.77, HBA 3, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1
InChIKey: ZUOJFKLDYLRBKL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.45, ALogP 4.14, HBA 4, HBD 1, PSA 66.06, QED 0.58
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1ccccc1
InChIKey: OUSQUGVMFWNDNT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.44, ALogP 4.28, HBA 4, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc[nH]c(=O)c1)c1cccc(Cl)c1
InChIKey: VTKPFBYEHWLAEZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.84, ALogP 3.64, HBA 4, HBD 1, PSA 66.06, QED 0.77
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c1CCCC2)c1cccc(Cl)c1
InChIKey: ZMAYNDYGIXENHY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 413.93, ALogP 4.52, HBA 4, HBD 1, PSA 66.06, QED 0.68
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)oc2c(F)cccc12)c1cccc(Cl)c1
InChIKey: QJGXRLYGLJQHCS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.87, ALogP 5.2, HBA 5, HBD 0, PSA 63.41, QED 0.42
Compound (SMILES): CC(C)c1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: IBAZJLFDEONECU-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.56, ALogP 5.78, HBA 4, HBD 1, PSA 75.17, QED 0.47
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CCC2
InChIKey: GEWALNYMQCWWGO-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 467.45, ALogP 4.33, HBA 4, HBD 1, PSA 75.17, QED 0.62
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)C2
InChIKey: RGIHNCPDOQLMPX-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 481.47, ALogP 4.57, HBA 4, HBD 1, PSA 75.17, QED 0.6
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(c1ccccc1)C2
InChIKey: YBQPNKMVIPFDRM-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 543.55, ALogP 5.72, HBA 4, HBD 1, PSA 75.17, QED 0.36
Compound (SMILES): Cc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccnc2C)C(C)(C)C)cc1F
InChIKey: PDFSIEQIRAVVQK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.5, ALogP 3.41, HBA 4, HBD 3, PSA 102.2, QED 0.3
Compound (SMILES): Cc1ncccc1N/C(=N\C#N)NC(NC(=O)Cc1ccc(F)cc1)C(C)(C)C
InChIKey: STCHVWBFGFCQKG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.47, ALogP 3.1, HBA 4, HBD 3, PSA 102.2, QED 0.31
Compound (SMILES): COc1ccc(CCCC(=O)NC(N/C(=N/C#N)Nc2cccnc2C)C(C)(C)C)cc1
InChIKey: TUVRBDROWOZYTA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.56, ALogP 3.75, HBA 5, HBD 3, PSA 111.43, QED 0.25
Compound (SMILES): Cc1ncccc1N/C(=N\C#N)NC(NC(=O)CCCCc1ccccc1)C(C)(C)C
InChIKey: XGRCVEJUDOLNQP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 420.56, ALogP 4.13, HBA 4, HBD 3, PSA 102.2, QED 0.2
Compound (SMILES): Nc1nc(-c2ccco2)nn1C(=O)c1ccccc1Cl
InChIKey: JARMYDUXNQNRAF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 288.69, ALogP 2.46, HBA 6, HBD 1, PSA 86.94, QED 0.78
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2ccccc2C(F)(F)F)c1
InChIKey: UMBIWSCCNFMPBR-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 343.35, ALogP 5.08, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccccc1C(F)(F)F
InChIKey: UDCJGRQIVMXPHK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.35, ALogP 4.78, HBA 4, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): COc1ccccc1-c1cncnc1NCc1cccc(C)c1
InChIKey: SSTIKFWFIXMNBF-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 305.38, ALogP 4.07, HBA 4, HBD 1, PSA 47.04, QED 0.77