lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCCCC1C1C[C@@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: ZOKXPVBKMFHHNR-IPEYFGQDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-N/OFQ from human NOP receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 471.47, ALogP 6.73, HBA 2, HBD 0, PSA 23.55, QED 0.49
Compound (SMILES): Cc1cc2[nH]c(=O)c3ccccc3n2n1
InChIKey: RFGCWJZOFBNOEK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 199.21, ALogP 1.48, HBA 3, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)C(c1ccccc1)c1ccccc1
InChIKey: FGKMBIDSSXGLBN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 510.04, ALogP 6.07, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCNCC2=O)cc1Cl
InChIKey: NXDZNXJKTPFLSJ-CQSZACIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 534.96, ALogP 3.33, HBA 5, HBD 1, PSA 72.96, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)N(C)C(c1c(F)cccc1Cl)C1=C(CC(C)(C)CC1=O)N2
InChIKey: FLNFRDBTVBTEQQ-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 398.91, ALogP 6.03, HBA 3, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CCN1c2cc(C)ccc2NC2=C(C(=O)CC(C)(C)C2)C1c1c(F)cccc1Cl
InChIKey: QJXUTBFXBJDVPC-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 412.94, ALogP 6.42, HBA 3, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3C(F)(F)F)C[C@H]2C)c(Cl)c1
InChIKey: UYDOMGYRFNETNI-CQSZACIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 510.94, ALogP 4.42, HBA 5, HBD 0, PSA 59.08, QED 0.41
Compound (SMILES): Cc1cc2cc(N/C(=N/C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)c(F)cc2o1
InChIKey: PRNVOMBXRFOTSF-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 454.51, ALogP 2.72, HBA 5, HBD 2, PSA 113.97, QED 0.42
Compound (SMILES): COc1ccc(C2CC(=O)C3=C(C2)Nc2ccc(C)cc2NC3c2c(F)cccc2Cl)cc1
InChIKey: HWGSVPFSZBQBSJ-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.95, ALogP 6.78, HBA 4, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): CC(C(=O)NCCO)c1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: JFKGYWDDZQSVLS-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 353.25, ALogP 3.95, HBA 3, HBD 3, PSA 61.36, QED 0.74
Compound (SMILES): COc1ccc(Nc2nc(N)c(C(=O)c3ccc(OC)c(OC)c3)s2)cc1
InChIKey: OWBQCPZBRPKYKE-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant His6x-tagged human SphK1 expressed in HEK293 cells assessed as reduction in S1P formation using D-erythro-sphingosine as substrate by Western blot analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 385.45, ALogP 3.73, HBA 8, HBD 2, PSA 95.7, QED 0.6
Compound (SMILES): O=C(O)c1cc(N(CC2CCCCC2)CC2CCCCC2)[nH]n1
InChIKey: WXGQJQOYLWEFQC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.45, ALogP 4.07, HBA 3, HBD 2, PSA 69.22, QED 0.83
Compound (SMILES): Cc1ccccc1Nc1ccccc1CC(=O)O
InChIKey: DSVYFSJGCZCDMP-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 241.29, ALogP 3.37, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): CC(C)c1ccccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIKey: DKHNOSHBGQTOBC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 368.38, ALogP 4.2, HBA 3, HBD 1, PSA 70.03, QED 0.43
Compound (SMILES): Cc1cccc(C)c1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIKey: IUQZMQVBUSZZBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 354.36, ALogP 3.7, HBA 3, HBD 1, PSA 70.03, QED 0.44
Compound (SMILES): COC(=O)CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3.Cl
InChIKey: NDSVVTRUFZUOKH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.41, ALogP 4.33, HBA 4, HBD 0, PSA 48.42, QED 0.66
Compound (SMILES): Nc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1ccc(F)cc1F
InChIKey: VNGWTBLJHUDNGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 362.28, ALogP 3.36, HBA 3, HBD 1, PSA 70.03, QED 0.34
Compound (SMILES): Cc1cc(Cl)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIKey: DBXFGKYUYKFAHQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 374.77, ALogP 4.04, HBA 3, HBD 1, PSA 70.03, QED 0.43
Compound (SMILES): Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4Cc4ccccc4)C3=O)ccc2o1
InChIKey: MNJQDWYUMIJHDJ-AMVUTOCUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 526.64, ALogP 4.19, HBA 5, HBD 2, PSA 113.97, QED 0.28
Compound (SMILES): Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCC[C@H]4CN)C3=O)ccc2o1
InChIKey: BKYWKHMXTUNOOC-PMACEKPBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 465.56, ALogP 1.91, HBA 6, HBD 3, PSA 139.99, QED 0.35
Compound (SMILES): Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCC[C@@H]4CN)C3=O)ccc2o1
InChIKey: BKYWKHMXTUNOOC-UXHICEINSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 465.56, ALogP 1.91, HBA 6, HBD 3, PSA 139.99, QED 0.35
Compound (SMILES): O=C(c1cccc(-c2cc3[nH]c(=O)c4ccccc4n3n2)c1)N1CCN2CCC[C@H]2C1
InChIKey: LYEVPIATZNDPNA-SFHVURJKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.48, ALogP 2.76, HBA 5, HBD 1, PSA 73.71, QED 0.55
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cc4[nH]c(=O)c5ccccc5n4n3)cc2)CC1
InChIKey: GYGNIJSKOUCXOA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 387.44, ALogP 2.23, HBA 5, HBD 1, PSA 73.71, QED 0.57
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccn4n3)cc2)n1
InChIKey: FOSALFAKSPTCPP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 382.43, ALogP 3.77, HBA 7, HBD 0, PSA 70.13, QED 0.46
Compound (SMILES): CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc12)C(=O)C(c1ccc(F)c(F)c1)N1CCN([35S](C)(=O)=O)CC1=O
InChIKey: RATQHHUOBPYUKD-FFSUGBGASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of[125I]MCH from human MCH1R expressed in CHO cells
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 622.71, ALogP 3.01, HBA 6, HBD 0, PSA 90.47, QED 0.43
Compound (SMILES): CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc12)C(=O)C(c1ccc(F)c(F)c1)N1CCN(S(C)(=O)=O)CC1=O
InChIKey: RATQHHUOBPYUKD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of[125I]MCH from human MCH1R expressed in CHO cells
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 622.71, ALogP 3.01, HBA 6, HBD 0, PSA 90.47, QED 0.43
Compound (SMILES): O=C(NC1CCc2ccccc2C1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: BYFSZZCFOSXKJG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 403.49, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.72
Compound (SMILES): NCCCOc1ccc(CNc2nc3ccc(Oc4ccccc4)cc3s2)cc1
InChIKey: FDWQUIRYUSZBIN-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Inhibition of rat neuronal Cav2.2 channel
Measurement: EC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 405.52, ALogP 5.43, HBA 6, HBD 2, PSA 69.4, QED 0.36
Compound (SMILES): O=C(Cn1cccc(NCc2ccccc2)c1=O)NCc1ccccc1
InChIKey: HAIWKBYECYBVOU-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 347.42, ALogP 2.78, HBA 4, HBD 2, PSA 63.13, QED 0.69
Compound (SMILES): CCCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2cc(C(=O)NCc3cccc(OC)c3OC)ccc21
InChIKey: MGYKOHKOKIMQCR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeicosatrienoic acid to 14,15-dihydroepoxyeicosatrienoic acid
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 533.63, ALogP 5.48, HBA 8, HBD 1, PSA 93.07, QED 0.26
Compound (SMILES): NCCCOc1ccc(CNCC(c2ccccc2)c2ccccc2)cc1
InChIKey: HUSOHFXAOFKPSC-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Inhibition of rat neuronal Cav2.2 channel
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.5, ALogP 4.34, HBA 3, HBD 2, PSA 47.28, QED 0.53
Compound (SMILES): Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CC2=CCCC2)c1
InChIKey: IDKAQKKABQCPDY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 354.45, ALogP 4.18, HBA 4, HBD 1, PSA 64.09, QED 0.82
Compound (SMILES): CCC(c1ccc(-c2ccc(O)c(O)c2)cc1)n1ccnc1
InChIKey: AJXMMNNBZYGUFM-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 294.35, ALogP 3.96, HBA 4, HBD 2, PSA 58.28, QED 0.72
Compound (SMILES): CCC(c1ccc(-c2ccc(O)c(O)c2)cc1F)n1ccnc1
InChIKey: IVAOTTMLCUZLOK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 312.34, ALogP 4.1, HBA 4, HBD 2, PSA 58.28, QED 0.71
Compound (SMILES): CCC(c1ccc(-c2ccc(OC)cc2)cc1)n1ccnc1
InChIKey: MXGGEXTWVYTKEG-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 292.38, ALogP 4.56, HBA 3, HBD 0, PSA 27.05, QED 0.69
Compound (SMILES): CC(C)c1c(Oc2ccccc2)n(CC2CC=CC2)c(=O)[nH]c1=O
InChIKey: SPVVKVQAJSKCGB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 326.4, ALogP 3.42, HBA 4, HBD 1, PSA 64.09, QED 0.86
Compound (SMILES): Cn1c(N2CCN(CCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: PPLDJNZKOFVZGW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 507.62, ALogP 2.6, HBA 9, HBD 1, PSA 91.02, QED 0.54
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(CCC2CCCC2)c(=O)[nH]c1=O
InChIKey: GEDPGHCHJLPGEG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 372.53, ALogP 4.45, HBA 4, HBD 1, PSA 54.86, QED 0.76
Compound (SMILES): CN1CCC(N2CCN(C(=O)Cc3csc(NC(=O)c4ccc(Cl)cc4)n3)CC2)CC1
InChIKey: ITTIYGIDVCHZLR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 462.02, ALogP 2.83, HBA 6, HBD 1, PSA 68.78, QED 0.74
Compound (SMILES): Cn1c(N2CCN(CCCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: UQAJLTTZWHXNJH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 521.64, ALogP 2.99, HBA 9, HBD 1, PSA 91.02, QED 0.47
Compound (SMILES): Cn1cc(C=O)cc1/C=C/C(=O)NO
InChIKey: HNAPFMFAGIZCIF-NSCUHMNNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 12250 nM (pChEMBL 4.909999847412109)
Descriptors: MW 194.19, ALogP 0.36, HBA 4, HBD 2, PSA 71.33, QED 0.32
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)N(CCCN1CCCN(c3cc(=O)n(C)c(=O)n3C)CC1)c1ccccc1S2
InChIKey: VKAAMGNCPQOWFB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 549.7, ALogP 3.48, HBA 9, HBD 1, PSA 91.02, QED 0.48
Compound (SMILES): OC(CO/N=C(\Cl)c1nc2ccccc2s1)CN1CCCCC1
InChIKey: GTPYCWICIRTEKV-CYVLTUHYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 353.88, ALogP 3.06, HBA 6, HBD 1, PSA 57.95, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1)NO
InChIKey: BPQUKDOJAFTDQI-XCVCLJGOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,000 cpm of the [3H]-metabolically labeled acetylated histone substrate (M. Yoshida et al., J. Biol. Chem. 265(28): 17174-17179 (1990)) is incubated with 30 ug of H446 nuclear extract or an equivalent amount of the cloned recombinant hHDAC-1 for 10 minutes at 37 C. The reaction is stopped by adding acetic acid (0.04 M, final concentration) and HCl (250 mM, final concentration). The mixture is extracted with ethyl acetate and the released [3H]-acetic acid was quantified by scintillation counting. For inhibition studies, the enzyme is preincubated with compounds at 4 C. for 30 minutes prior to initiation of the enzymatic assay. IC50 values for HDAC enzyme inhibitors are determined by performing dose response curves with individual compounds and determining the concentration of inhibitor producing fifty percent of the maximal inhibition. Alternatively, the following protocol is used to assay the compounds of the invention.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 331.76, ALogP 3.5, HBA 3, HBD 4, PSA 90.46, QED 0.39
Compound (SMILES): O=C(Cn1cnc(NC(=O)c2ccc(Cl)s2)n1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: KAUVVMPQUJSRIS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 472.89, ALogP 3.17, HBA 8, HBD 2, PSA 110.91, QED 0.45
Compound (SMILES): COC(=O)c1ccc(OC(=O)NC2CCCCC2)cc1
InChIKey: ZZJXWAOVWRCUCM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in Wistar rat cerebral membrane by HPLC
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.32, ALogP 2.89, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CCCN(CC)CC(O)CO/N=C(\Cl)c1nc2ccccc2o1
InChIKey: YQIUXWANTIQMGP-CYVLTUHYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 339.82, ALogP 2.84, HBA 6, HBD 1, PSA 71.09, QED 0.56
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(CCC2C=CCC2)c(=O)[nH]c1=O
InChIKey: ZEBVRXQYXXCKAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 370.52, ALogP 4.22, HBA 4, HBD 1, PSA 54.86, QED 0.61
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(CCC2C=CCC2)c(=O)[nH]c1=O
InChIKey: HLEGFMMPJFQDLU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 366.46, ALogP 3.3, HBA 4, HBD 1, PSA 71.93, QED 0.63
Compound (SMILES): CCO[C@H]1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1NC(=O)c1ccc(Cl)s1
InChIKey: TUVIFJVAMRWHFX-OALUTQOASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 519, ALogP 3.15, HBA 7, HBD 2, PSA 92.67, QED 0.48
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2cnc(Oc3ccccc3OC)cn2)cn1
InChIKey: PAIKJKJGJLQTNY-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta-lactamase assay
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 390.4, ALogP 3.24, HBA 9, HBD 0, PSA 97.07, QED 0.49
Compound (SMILES): CC(C)N(CC(O)CO/N=C(\Cl)c1nc2ccccc2o1)C(C)(C)C
InChIKey: KOMLXORCKPICOD-PGMHBOJBSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 367.88, ALogP 3.61, HBA 6, HBD 1, PSA 71.09, QED 0.6
Compound (SMILES): CCc1c(Oc2cc(C)cc(C)c2)n(CCC2CC=CC2)c(=O)[nH]c1=O
InChIKey: ODSMOIIQCHGBJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 354.45, ALogP 3.86, HBA 4, HBD 1, PSA 64.09, QED 0.8
Compound (SMILES): CC1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)CC1NC(=O)c1ccc(Cl)s1
InChIKey: SZERSYJWIJWQNA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 488.97, ALogP 3.38, HBA 6, HBD 2, PSA 83.44, QED 0.56
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2ncccc21
InChIKey: HGOGRVVSSAWHTO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 258.3, ALogP 2.27, HBA 4, HBD 0, PSA 51.96, QED 0.71
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2cnc(Oc3c(C)cccc3C)cn2)cn1
InChIKey: RJPTXGFLQXJXQH-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta-lactamase assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 388.43, ALogP 3.85, HBA 8, HBD 0, PSA 87.84, QED 0.51
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NS(=O)(=O)c1ccccc1)C(N)=O
InChIKey: CXOUMFOWTCPDTM-FWDQWPAOSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of human GSTA1-1 expressed in Escherichia coli BL21 (DE3) by 1-chloro-2,4-dinitrobenzene competitive assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1800.02
Compound (SMILES): O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](F)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: SXIYSYYSKHUTQQ-RDJZCZTQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 7.15 nM (pChEMBL 8.149999618530273)
Descriptors: MW 492.94, ALogP 3.08, HBA 6, HBD 2, PSA 83.44, QED 0.55
Compound (SMILES): O=S(=O)(c1c(Cl)cccc1Cl)n1ccc2ncccc21
InChIKey: VDQPLXKGVSLFDM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 327.19, ALogP 3.58, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): OC(CO/N=C(\Cl)c1nc2cccc(F)c2o1)CN1CCCCC1
InChIKey: GTWGAEZWBFQSFQ-HKWRFOASSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 355.8, ALogP 2.73, HBA 6, HBD 1, PSA 71.09, QED 0.64
Compound (SMILES): Cn1cnnc1C1CCN(C(=O)NC2CC2c2ccccc2)CC1
InChIKey: PMWSGFIJYUECNG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 325.42, ALogP 2.26, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2ncccc12
InChIKey: XIVJYIWQYBHEBJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 258.3, ALogP 2.4, HBA 3, HBD 1, PSA 62.82, QED 0.77
Compound (SMILES): Cc1ccc2nc(/C(Cl)=N/OCC(O)CN3CCCCC3)oc2c1
InChIKey: LSSRRTKMJPWXIE-SILNSSARSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 351.83, ALogP 2.9, HBA 6, HBD 1, PSA 71.09, QED 0.64
Compound (SMILES): Cc1nnc2sc(Cc3n[nH]c4[nH]c(=S)[nH]c(=S)c34)nn12
InChIKey: KNZQDNDPUYJIQG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 336.43, ALogP 2.08, HBA 8, HBD 3, PSA 103.34, QED 0.48
Compound (SMILES): Sc1nn2c(Cc3ccccc3)nnc2s1
InChIKey: YTXYPBGFOFQODO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 248.34, ALogP 2.07, HBA 6, HBD 1, PSA 43.08, QED 0.71
Compound (SMILES): CN(C)c1ccc([C@H]2OC[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: ZXXGFBBNJBARSN-AWTHMBSUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of corticoid-induced transcription after 16 hrs by glucocorticoid response element-driven luciferase reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 525.56, ALogP 6.16, HBA 4, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): CN1CCN(C(=O)c2cnc3ccn(S(=O)(=O)c4ccccc4[N+](=O)[O-])c3c2)CC1
InChIKey: CZJZBZZBSXXTPH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 429.46, ALogP 1.57, HBA 8, HBD 0, PSA 118.65, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2nc(/C(Cl)=N/OCC(O)CN3CCCCC3)oc2c1
InChIKey: GGLOOTNKQPRWNL-FXBPSFAMSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 444.94, ALogP 1.84, HBA 8, HBD 1, PSA 108.47, QED 0.49
Compound (SMILES): OC(CO/N=C(\Cl)c1nc2c(ccc3ccccc32)o1)CN1CCCCC1
InChIKey: QMWAWZNQELUIGE-NMWGTECJSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 387.87, ALogP 3.74, HBA 6, HBD 1, PSA 71.09, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc(C3CCN(C(=O)NC4CC4c4ccccc4)CC3)n2)cc1
InChIKey: PPZAIZWNHZKGPM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.56, ALogP 3.59, HBA 6, HBD 1, PSA 105.4, QED 0.62
Compound (SMILES): Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CC2CCC2)c1
InChIKey: TWZLGHODZAWAGP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 342.44, ALogP 3.87, HBA 4, HBD 1, PSA 64.09, QED 0.9
Compound (SMILES): Clc1ccc(OCc2nnc3sc(SSc4nn5c(COc6ccc(Cl)cc6)nnc5s4)nn23)cc1
InChIKey: UQNCMHKLJYFMGT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 595.54, ALogP 5.95, HBA 14, HBD 0, PSA 104.62, QED 0.19
Compound (SMILES): C=C(C)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(SC)cc3)OC[C@@]21C
InChIKey: RXVVCKDZPLPROM-YJKNTMTJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of corticoid-induced transcription after 16 hrs by glucocorticoid response element-driven luciferase reporter gene assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 450.64, ALogP 6.2, HBA 4, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4ccn(S(=O)(=O)c5cccc6nonc56)c4c3)cn2)CC1
InChIKey: CRXFYGMLTVAQJD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 475.53, ALogP 2.62, HBA 10, HBD 0, PSA 110.25, QED 0.39
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(CC2CCCC2)c(=O)[nH]c1=O
InChIKey: DGPHZPWHJQRFAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 358.51, ALogP 4.06, HBA 4, HBD 1, PSA 54.86, QED 0.82
Compound (SMILES): CCc1c(Oc2cc(C)cc(C)c2)n(CC2CCCC2)c(=O)[nH]c1=O
InChIKey: JXFZCVFDARIQRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 342.44, ALogP 3.7, HBA 4, HBD 1, PSA 64.09, QED 0.9
Compound (SMILES): O=C(/C=C/c1ccc[nH]1)c1ccccc1
InChIKey: IROAIBYOOAEFGE-CMDGGOBGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 197.24, ALogP 2.91, HBA 1, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): c1ccc(CSc2nn3c(Cc4ccccc4)nnc3s2)cc1
InChIKey: CTXIBYHYEIJGDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 338.46, ALogP 4.07, HBA 6, HBD 0, PSA 43.08, QED 0.51
Compound (SMILES): Clc1ccc(OCc2nnc3sc(SCc4ccccc4)nn23)cc1
InChIKey: PPNJMLPLELMKOM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 388.91, ALogP 4.71, HBA 7, HBD 0, PSA 52.31, QED 0.45
Compound (SMILES): NNc1nn2c(COc3ccc(Cl)cc3)nnc2s1
InChIKey: GIZPFVOLECDOMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 296.74, ALogP 1.7, HBA 8, HBD 2, PSA 90.36, QED 0.56
Compound (SMILES): C=C1CCO[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)OC[C@@]12C
InChIKey: CEDQCHHKNHJFKO-WWHWENCNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of corticoid-induced transcription after 16 hrs by glucocorticoid response element-driven luciferase reporter gene assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 459.63, ALogP 5.95, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): O=C(c1cccnc1)N1CCN(c2cnc3ccn(S(=O)(=O)c4cccc5nonc45)c3c2)CC1
InChIKey: WRYJHOBTINUUEH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 489.52, ALogP 2.17, HBA 10, HBD 0, PSA 127.32, QED 0.37
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC2(CCCCC2)CC(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: YWKZCYXYBMWXLZ-XWGADZEASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in Wistar rat uterus assessed as inhibition of oxytocin-induced uterotonic activity treated 1 min prior to oxytocin challenge in absence of Mg2+
Measurement: Kd = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1197.46
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: HGNJZHKQNIASIY-MIKGUVKESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in Wistar rat uterus assessed as inhibition of oxytocin-induced uterotonic activity treated 1 min prior to oxytocin challenge in absence of Mg2+
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1129.34
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(c2ccccc2)c2ccccc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: BYXVZRTUXLLPFS-HMCUWELVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Antagonist activity at vasopressin V1a receptor in phenoxybenzamine-treated Wistar rat uterus assessed as inhibition of vasopressin-induced arterial vasopressor activity treated 1 min prior to vasopressin challenge
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1168.46
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3nccc4ccccc34)no2)CC1
InChIKey: HRCSHGYOQCEMTF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 439.52, ALogP 4.73, HBA 5, HBD 1, PSA 84.15, QED 0.5
Compound (SMILES): O=C(O)CCN1CCc2c(c3ccccc3n2Cc2cccc(CCc3ccc4ccc(Cl)cc4n3)c2)C1
InChIKey: BTFZAIIGZOLWHN-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 524.06, ALogP 6.51, HBA 4, HBD 1, PSA 58.36, QED 0.25
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1cccc(F)c1)Cc1ccccc1F
InChIKey: VNDHZKNFOQMEJA-MOPGFXCFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 401.46, ALogP 2.65, HBA 3, HBD 2, PSA 75.43, QED 0.75
Compound (SMILES): Cn1ccc(CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)n1
InChIKey: PRHMKGKKUARNFW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.48, ALogP 1.5, HBA 8, HBD 2, PSA 105.28, QED 0.62
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCN4CCOCC4)c4ccccc34)C(=O)NC2=O)c2ncccc21
InChIKey: RHJNQTDEEXCGSA-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant PKCE expressed in Bac-to Bac baculovirus system
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 469.55, ALogP 2.82, HBA 7, HBD 1, PSA 81.39, QED 0.44
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cccc(Cl)c2)c1
InChIKey: QRGBOABBMKYMLG-UXHICEINSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 478.01, ALogP 2.42, HBA 5, HBD 2, PSA 109.57, QED 0.61
Compound (SMILES): CC(C)(C)CC(=O)Nc1cccc(OCCCN2CCOCC2)c1
InChIKey: DYINMPOUZWTOHN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 334.46, ALogP 3.16, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCO)c4ccccc34)C(=O)NC2=O)c2ncccc21
InChIKey: LWWTWEZGXBESIH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-GSK3beta expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 400.44, ALogP 2.48, HBA 6, HBD 2, PSA 89.15, QED 0.5
Compound (SMILES): CCc1oc(CCc2cc(N3CCOCC3)cc(NCC#N)n2)nc1C
InChIKey: UACCRJPDOVASAL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY Y1 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding by scintillation counting
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 355.44, ALogP 2.5, HBA 7, HBD 1, PSA 87.21, QED 0.76
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: RWHIDQWJRLHVCH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 568.59, ALogP 6.68, HBA 4, HBD 1, PSA 50.16, QED 0.24
Compound (SMILES): O=C(O)CCN1CCC2C(C1)c1ccccc1N2Cc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: QGATXJJXLZSGNF-XYOKQWHBSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 524.06, ALogP 6.71, HBA 4, HBD 1, PSA 56.67, QED 0.29
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccc(Cl)cc1)Cc1ccccc1F
InChIKey: GBQKQFITFGPSEB-MSOLQXFVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.97, ALogP 2.71, HBA 4, HBD 2, PSA 92.5, QED 0.64
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)cc(OC)c1O
InChIKey: GPDRCFKWKBDNIM-NVNXTCNLSA-N
Target: DnaC helicase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AQH7
Assay: Inhibition of Staphylococcus aureus Smith DNA helicase DnaC assessed as strand unwinding after 30 mins by FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 407.9, ALogP 4.47, HBA 6, HBD 1, PSA 59, QED 0.6
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N(CCCO)Cc1ccc(F)cc1
InChIKey: TVRSQRQEYMGJLM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 531.59, ALogP 5.65, HBA 4, HBD 1, PSA 48.71, QED 0.34
Compound (SMILES): COCC(O)CN(Cc1ccc(F)cc1)C(=O)CC1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1
InChIKey: IASPSPWFDMHKDS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 529.05, ALogP 5.38, HBA 5, HBD 1, PSA 66.15, QED 0.36
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccccc1F)Cc1ccccc1F
InChIKey: YRKHOTYVDVUVDA-SJORKVTESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 437.51, ALogP 2.19, HBA 4, HBD 2, PSA 92.5, QED 0.66
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccccc1)Cc1ccccc1F
InChIKey: JKNMLQBDAFABJN-MSOLQXFVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 419.52, ALogP 2.06, HBA 4, HBD 2, PSA 92.5, QED 0.69
Compound (SMILES): COc1cccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)C2c2ccc(N3CCOCC3)cc2)c1
InChIKey: AYULBOXVHKIVEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]rimonabant from human CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 490.99, ALogP 5.11, HBA 7, HBD 0, PSA 57.61, QED 0.48
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)Nc1cccc(OCCCN2CCOCC2)c1
InChIKey: QIAFBTIJFNZMQI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 398.46, ALogP 2.7, HBA 6, HBD 1, PSA 69.26, QED 0.69
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccccc1
InChIKey: NFHCBRWUVWGFHZ-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 341.8, ALogP 2.32, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)C1CCCCCC1
InChIKey: LOYNXKUDTAAJJS-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 361.87, ALogP 2.98, HBA 3, HBD 2, PSA 81.99, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(Cc3c(C)nc4cc(C)nc(C)n34)CC2)cc1
InChIKey: LPJGAZGHYONJPC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from bovine dopamine D1 receptor
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 365.48, ALogP 2.99, HBA 6, HBD 0, PSA 45.9, QED 0.71
Compound (SMILES): Cn1cccc1CNC(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: NKTMNGMXYFVHFC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 458.53, ALogP 4.75, HBA 4, HBD 1, PSA 42.2, QED 0.56
Compound (SMILES): O=C(O)CCN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4cc(F)c(F)cc4n3)c2)C1
InChIKey: UJCPAEGKLLJMMK-CSKARUKUSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 523.58, ALogP 6.52, HBA 4, HBD 1, PSA 58.36, QED 0.26
Compound (SMILES): CC(C)(C)c1csc(/C=C/c2cccc(Cn3c4c(c5ccccc53)CN(CCC(=O)O)CC4)c2)n1
InChIKey: LIXLQTJCLAHKPU-VAWYXSNFSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 499.68, ALogP 6.45, HBA 5, HBD 1, PSA 58.36, QED 0.32
Compound (SMILES): O=C(O)CCN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3nc4cc(Cl)ccc4s3)c2)C1
InChIKey: CVTBVIGFYAHVTH-DHZHZOJOSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 528.08, ALogP 6.96, HBA 5, HBD 1, PSA 58.36, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(F)c(OCCCN2CCOCC2)c1
InChIKey: HVIRJOBIALLHNX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 407.87, ALogP 4.22, HBA 4, HBD 2, PSA 62.83, QED 0.67