lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(Cc2cc(O)n3ncc(C(=O)Nc4ccc(F)cc4)c3n2)cc1
InChIKey: GVDYBVYAFKPQRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 387.37, ALogP 3.29, HBA 6, HBD 2, PSA 103.31, QED 0.56
Compound (SMILES): N#Cc1ccc(Cc2cc(O)n3ncc(C(=O)Nc4c[nH]c5ncccc45)c3n2)cc1
InChIKey: DITFQVUGUFEPMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 409.41, ALogP 3.03, HBA 7, HBD 3, PSA 131.99, QED 0.42
Compound (SMILES): O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NCCc3ccccc3)nc12
InChIKey: LFIGQSNDWNUIJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 397.44, ALogP 3.51, HBA 6, HBD 3, PSA 100, QED 0.41
Compound (SMILES): O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NCC3CCNCC3)nc12
InChIKey: NQILECKDJCJFOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 390.45, ALogP 2.27, HBA 7, HBD 4, PSA 112.03, QED 0.42
Compound (SMILES): O=C(Nc1c[nH]c2ccc(-c3c(F)cccc3F)cc12)c1cnn2ccc(NCC3CCNCC3)nc12
InChIKey: ZSSJFQNBWZACGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 501.54, ALogP 4.82, HBA 6, HBD 4, PSA 99.14, QED 0.27
Compound (SMILES): O=C(Nc1c[nH]c2ccc(-c3c(F)cccc3F)nc12)c1cnn2ccc(NCC3CCNCC3)nc12
InChIKey: YHYRJMSQKKPUGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 502.53, ALogP 4.21, HBA 7, HBD 4, PSA 112.03, QED 0.28
Compound (SMILES): O=C(Nc1c[nH]c2ncc(-c3c(F)cccc3F)cc12)c1cnn2ccc(CCC3CCNCC3)nc12
InChIKey: ZNOTUHKIYPIPHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 501.54, ALogP 4.74, HBA 6, HBD 3, PSA 100, QED 0.31
Compound (SMILES): O=C(Nc1c[nH]c2ncc(-c3c(F)cccc3F)cc12)c1cnn2ccc(OCC3CCNCC3)nc12
InChIKey: TWPUKPNAJWOXOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 503.51, ALogP 4.18, HBA 7, HBD 3, PSA 109.23, QED 0.32
Compound (SMILES): O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NC[C@@H]3CCNC[C@@H]3F)nc12
InChIKey: CDQXYOYHHLAARJ-WFASDCNBSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 408.44, ALogP 2.22, HBA 7, HBD 4, PSA 112.03, QED 0.4
Compound (SMILES): O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NC[C@H]3CCNC[C@H]3F)nc12
InChIKey: CDQXYOYHHLAARJ-IUODEOHRSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 408.44, ALogP 2.22, HBA 7, HBD 4, PSA 112.03, QED 0.4
Compound (SMILES): O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NC[C@H]3CCNC[C@@H]3F)nc12
InChIKey: CDQXYOYHHLAARJ-DOMZBBRYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 408.44, ALogP 2.22, HBA 7, HBD 4, PSA 112.03, QED 0.4
Compound (SMILES): O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NC[C@@H]3CCNC[C@H]3F)nc12
InChIKey: CDQXYOYHHLAARJ-SWLSCSKDSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 408.44, ALogP 2.22, HBA 7, HBD 4, PSA 112.03, QED 0.4
Compound (SMILES): Cc1cccc(Cl)c1-c1nc2c(=O)[nH]c3cc(-c4ccccc4)ccc3c2[nH]1
InChIKey: QEECLILKOYZESR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.85, ALogP 5.7, HBA 2, HBD 2, PSA 61.54, QED 0.41
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)ccc2c2[nH]c(-c3c(Cl)cccc3C(F)(F)F)nc12
InChIKey: HRSOWEMVVPAURP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 439.82, ALogP 6.41, HBA 2, HBD 2, PSA 61.54, QED 0.33
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)ccc2c2[nH]c(-c3c(Cl)cccc3[N+](=O)[O-])nc12
InChIKey: SUERHDHTNGFCPM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.82, ALogP 5.3, HBA 4, HBD 2, PSA 104.68, QED 0.31
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)ccc2c2[nH]c(-c3c(F)cccc3Cl)nc12
InChIKey: VTGCIWWYBFGGNJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.82, ALogP 5.53, HBA 2, HBD 2, PSA 61.54, QED 0.42
Compound (SMILES): Cc1ccccc1-c1ccc2c(c1)[nH]c(=O)c1nc(-c3c(F)cccc3Cl)[nH]c12
InChIKey: FTNFWJGKFMEIIN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.84, ALogP 5.84, HBA 2, HBD 2, PSA 61.54, QED 0.39
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)[nH]c(=O)c2nc(-c4c(F)cccc4Cl)[nH]c23)c1
InChIKey: KTVYEQQSGWOYNO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.84, ALogP 5.84, HBA 2, HBD 2, PSA 61.54, QED 0.39
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)[nH]c(=O)c2nc(-c4c(F)cccc4Cl)[nH]c23)cc1
InChIKey: YOUUXSOSPBCMRE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.84, ALogP 5.84, HBA 2, HBD 2, PSA 61.54, QED 0.39
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3Cl)ccc2c2[nH]c(-c3c(F)cccc3Cl)nc12
InChIKey: AVUOMYZMGMHQBM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.26, ALogP 6.18, HBA 2, HBD 2, PSA 61.54, QED 0.36
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(CP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: KSROWRDKNMGWAM-DHIUTWEWSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Mus musculus
UniProt: P70172
Assay: Inhibition of mouse ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 481.55, ALogP 4.18, HBA 5, HBD 3, PSA 112.93, QED 0.48
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccc(Cl)cc3)c(=O)oc2c1
InChIKey: WDFBPYPFEHXVSP-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.88, ALogP 5.78, HBA 3, HBD 0, PSA 39.44, QED 0.39
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccc(Br)cc3)c(=O)oc2c1
InChIKey: CMVXSXQKCIEASR-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.33, ALogP 5.89, HBA 3, HBD 0, PSA 39.44, QED 0.36
Compound (SMILES): COc1ccccc1Cc1cc2c(C)c(OC)c(C)c(C)c2oc1=O
InChIKey: OCIKJMOYJJXYOY-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.4, ALogP 4.33, HBA 4, HBD 0, PSA 48.67, QED 0.66
Compound (SMILES): COc1c(C)c(C)c2oc(=O)c(Cc3ccccc3)cc2c1C
InChIKey: GWLDYBULTJKXBC-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 4.32, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1c(O)c(C)c2cc(Cc3ccccc3)c(=O)oc2c1C
InChIKey: IYQVJJRCWZSDNK-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 4.01, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): COc1c(C)c(C)c2oc(=O)c(Cc3ccc(F)cc3)cc2c1C
InChIKey: SFAFBMCTCOQXBE-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.37, ALogP 4.46, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): Cc1c(O)c(C)c2cc(Cc3ccc(F)cc3)c(=O)oc2c1C
InChIKey: LBDROKKDHALWFK-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 312.34, ALogP 4.15, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): COc1c(C)c(C)c2oc(=O)c(Cc3ccccc3C)cc2c1C
InChIKey: YXEIXPIEHMXGPU-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.4, ALogP 4.63, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): Cc1ccccc1Cc1cc2c(C)c(O)c(C)c(C)c2oc1=O
InChIKey: YMIVMZWPBGUNRO-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: ZROLHBHDLIHEMS-HUUCEWRRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cell membranes assessed as increase in [35S]GTPgammaS binding incubated for 60 mins by liquid scintillation spectrometry analysis
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 286.42, ALogP 4.96, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): O=c1[nH]c2cc(-c3cccc(Cl)c3)ccc2c2[nH]c(-c3c(F)cccc3Cl)nc12
InChIKey: QFQMKJXIFPLCNP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.26, ALogP 6.18, HBA 2, HBD 2, PSA 61.54, QED 0.36
Compound (SMILES): O=c1[nH]c2cc(-c3ccc(Cl)cc3)ccc2c2[nH]c(-c3c(F)cccc3Cl)nc12
InChIKey: PAWQBUAAGSRLHH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.26, ALogP 6.18, HBA 2, HBD 2, PSA 61.54, QED 0.36
Compound (SMILES): O=c1[nH]c2ccccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: QCEDWPSURNZKTH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.73, ALogP 3.72, HBA 2, HBD 2, PSA 61.54, QED 0.56
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: NMAXYWKTMNUWHI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.17, ALogP 4.38, HBA 2, HBD 2, PSA 61.54, QED 0.54
Compound (SMILES): O=c1[nH]c2ccc(Br)cc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: ZBUKSUSOANBWHJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.62, ALogP 4.49, HBA 2, HBD 2, PSA 61.54, QED 0.52
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: DSKHNDVPASXXTC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.17, ALogP 4.38, HBA 2, HBD 2, PSA 61.54, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12
InChIKey: JCWUZABSZGZYPB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.76, ALogP 4.03, HBA 2, HBD 2, PSA 61.54, QED 0.56
Compound (SMILES): CCc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12
InChIKey: PXZRQATTWSLRPF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.78, ALogP 4.29, HBA 2, HBD 2, PSA 61.54, QED 0.58
Compound (SMILES): CCCc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12
InChIKey: ITJZUXOTSQYHCL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.81, ALogP 4.68, HBA 2, HBD 2, PSA 61.54, QED 0.57
Compound (SMILES): CCCCc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12
InChIKey: FPXKRKAWESOZII-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.84, ALogP 5.07, HBA 2, HBD 2, PSA 61.54, QED 0.54
Compound (SMILES): CCCCCc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12
InChIKey: JULNGCZCLLQCAU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.86, ALogP 5.46, HBA 2, HBD 2, PSA 61.54, QED 0.46
Compound (SMILES): CCCCCCc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12
InChIKey: RCYUPGBXIPSPFZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.89, ALogP 5.85, HBA 2, HBD 2, PSA 61.54, QED 0.41
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: SJSIOPWZUMWNBI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.83, ALogP 5.39, HBA 2, HBD 2, PSA 61.54, QED 0.44
Compound (SMILES): O=c1[nH]c2cc(Cc3ccccc3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: XOMUBBMQPXUGME-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.85, ALogP 5.32, HBA 2, HBD 2, PSA 61.54, QED 0.44
Compound (SMILES): O=c1[nH]c2cc(CCc3ccccc3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: ZSFXNHSRMWAYAN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.88, ALogP 5.51, HBA 2, HBD 2, PSA 61.54, QED 0.42
Compound (SMILES): O=c1[nH]c2cc(-c3ccc4ccccc4c3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: JOJCAIVXGLEAHI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.89, ALogP 6.55, HBA 2, HBD 2, PSA 61.54, QED 0.33
Compound (SMILES): O=c1[nH]c2cc(-c3cccs3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: KWSYUYDFIFYONI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.86, ALogP 5.45, HBA 3, HBD 2, PSA 61.54, QED 0.43
Compound (SMILES): O=c1[nH]c2cc(-c3ccco3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: HEDJFFINYDHRNV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.79, ALogP 4.98, HBA 3, HBD 2, PSA 74.68, QED 0.47
Compound (SMILES): O=c1[nH]c2cc(-c3cccnc3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: WCVGPCAQEVCGQB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 372.82, ALogP 4.79, HBA 3, HBD 2, PSA 74.43, QED 0.47
Compound (SMILES): O=c1[nH]c2cc(-c3ccncc3)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: FUSNGHKYBLQGJW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.82, ALogP 4.79, HBA 3, HBD 2, PSA 74.43, QED 0.47
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3ccc(Cl)cc3)c2)SC1=S
InChIKey: LWUFTFQHOBKBLL-FLVGQNKLSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B polymerase P495L mutant assessed as inhibition of radioactive UMP incorporation into nascent RNA using poly aA/U12 template-primer after 1hr by liquid scintillation counting analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 496.01, ALogP 6.03, HBA 5, HBD 1, PSA 66.84, QED 0.32
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3ccc(Cl)c(Cl)c3)c2)SC1=S
InChIKey: OUWMJBNJNYWPCU-OKIKLVOASA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B polymerase P495L mutant assessed as inhibition of radioactive UMP incorporation into nascent RNA using poly aA/U12 template-primer after 1hr by liquid scintillation counting analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 530.45, ALogP 6.68, HBA 5, HBD 1, PSA 66.84, QED 0.27
Compound (SMILES): O=C(O)C1CCCN(CCO/C=C\c2cc(F)ccc2Cc2ccc(F)cc2)C1
InChIKey: JRTSDOUKJZFNHI-XFXZXTDPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.45, ALogP 4.34, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc(N)cc2C1
InChIKey: FJXRWQLSUYHSFX-RUZDIDTESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.59, ALogP 3.66, HBA 4, HBD 1, PSA 35.74, QED 0.73
Compound (SMILES): CN1[C@H](CC(=O)NCc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.Cl
InChIKey: YNJOIUGHKCLKCS-VIINOKDESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 515.65, ALogP 2.72, HBA 6, HBD 3, PSA 85.27, QED 0.55
Compound (SMILES): CN1[C@@H](CC(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.Cl
InChIKey: RRXHFXCTKOEEJU-CLIJKTFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 501.63, ALogP 3.04, HBA 6, HBD 3, PSA 85.27, QED 0.58
Compound (SMILES): CN1[C@@H](CC(=O)NCc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.Cl
InChIKey: YNJOIUGHKCLKCS-HPFTUNAJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 515.65, ALogP 2.72, HBA 6, HBD 3, PSA 85.27, QED 0.55
Compound (SMILES): Cl.O=C(C[C@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)Nc1ccccc1
InChIKey: PKIQNWKDXXJYBG-URWVJFAVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 541.69, ALogP 3.82, HBA 6, HBD 3, PSA 85.27, QED 0.49
Compound (SMILES): Cl.O=C(C[C@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)NCc1ccccc1
InChIKey: LRVKKLCRMBSNOF-GKDRSCNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 555.72, ALogP 3.5, HBA 6, HBD 3, PSA 85.27, QED 0.46
Compound (SMILES): Cl.O=C(C[C@@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)NCc1ccccc1
InChIKey: LRVKKLCRMBSNOF-UDDHTIPJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 555.72, ALogP 3.5, HBA 6, HBD 3, PSA 85.27, QED 0.46
Compound (SMILES): Cl.O=C(Nc1ccccc1)[C@H]1N(CC(F)(F)F)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: SZRRXUPHMZHNHZ-MRDDCRTCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 555.6, ALogP 3.58, HBA 6, HBD 3, PSA 85.27, QED 0.52
Compound (SMILES): Cl.O=C(Nc1ccccc1)[C@@H]1N(CC(F)(F)F)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: SZRRXUPHMZHNHZ-ICIJNMKESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 555.6, ALogP 3.58, HBA 6, HBD 3, PSA 85.27, QED 0.52
Compound (SMILES): CC(=O)N1[C@@H](C(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.O=C(O)c1ccccc1
InChIKey: JEEAFFSWWPOGQH-SCXTWHPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 515.61, ALogP 2.56, HBA 6, HBD 3, PSA 102.34, QED 0.58
Compound (SMILES): CC(=O)N1[C@H](CC(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.O=C(O)c1ccccc1
InChIKey: MYODBFDFOZCQQY-VIINOKDESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 529.64, ALogP 2.95, HBA 6, HBD 3, PSA 102.34, QED 0.55
Compound (SMILES): CC(=O)N1[C@@H](CC(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.Cl
InChIKey: AZMGIQCUOOBAMG-HPFTUNAJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 529.64, ALogP 2.95, HBA 6, HBD 3, PSA 102.34, QED 0.55
Compound (SMILES): CC(=O)N1[C@@H](CC(=O)NCc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.Cl
InChIKey: NDMFRQPBDUUJJE-XTRGGOARSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 543.66, ALogP 2.63, HBA 6, HBD 3, PSA 102.34, QED 0.52
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1O
InChIKey: REOZWEGFPHTFEI-JKSUJKDBSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at ionomycin-stimulated TRPV1 (unknown origin) activation
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 286.42, ALogP 5.07, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): COc1ccccc1Cc1cc2c(C)ccc(C)c2oc1=O
InChIKey: VTNSBOAHAFEBKI-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 4.01, HBA 3, HBD 0, PSA 39.44, QED 0.69
Compound (SMILES): COc1ccccc1Cc1cc2c(C)ccc(C(C)C)c2oc1=O
InChIKey: GQLJOWDFHDEIRJ-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 transfected in CHO cells assessed as delta9-THC-induced beta-arrestin recruitment incubated 60 mins prior to delta9-THC addition by beta-arrestin translocation assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.4, ALogP 4.82, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O
InChIKey: UYMRFLAHRMRHGI-WTWMNNMUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to human NK2 receptor by radioligand displacement assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 748.88, ALogP -2.06, HBA 10, HBD 10, PSA 301.24, QED 0.05
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccc(F)cc3)CC1)O2)NO
InChIKey: NFMBFEXVERYBMM-XBXARRHUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 410.45, ALogP 3.34, HBA 5, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(CCc3ccccc3)CC1)O2)NO
InChIKey: APXBMYOOUQRNRA-VQHVLOKHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 406.48, ALogP 3.25, HBA 5, HBD 2, PSA 78.87, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)NC1(CCN(Cc3ccccc3)CC1)O2)NO
InChIKey: QNKGHYKEYDAGTJ-VQHVLOKHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 393.44, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): Nc1ncc(C(=O)NC[C@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)s1.O=C(O)C(F)(F)F
InChIKey: IAFQKPORIXBBDD-RSAXXLAASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 445.5, ALogP 1.78, HBA 8, HBD 3, PSA 138.09, QED 0.61
Compound (SMILES): Nc1ncc(C(=O)NC[C@@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)s1.O=C(O)C(F)(F)F
InChIKey: IAFQKPORIXBBDD-XFULWGLBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki = 88200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 445.5, ALogP 1.78, HBA 8, HBD 3, PSA 138.09, QED 0.61
Compound (SMILES): Cc1c(C=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: RYWAXLZIHSGNRM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of monocyte COX2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 production after 24 hrs by radioimmunoassay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 375.4, ALogP 3.95, HBA 4, HBD 0, PSA 56.14, QED 0.65
Compound (SMILES): Cc1c(/C=N\O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: GTBJBJZQCTWUMK-JJFYIABZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in mouse J774 cells assessed as inhibition of LPS-induced PGE2 production by radioimmunoassay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.41, ALogP 3.94, HBA 5, HBD 1, PSA 71.66, QED 0.42
Compound (SMILES): Cc1c(C#N)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: IGZRBPKGKADYLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of monocyte COX2 in human whole blood assessed as inhibition of LPS-induced plasma PGE2 production after 24 hrs by radioimmunoassay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 354.41, ALogP 3.87, HBA 4, HBD 0, PSA 62.86, QED 0.72
Compound (SMILES): O=C1C=CC[C@H](C[C@@H](O)CCc2ccc(O)cc2O)O1
InChIKey: OVWYWXFYWKQHHN-WCQYABFASA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 278.3, ALogP 1.65, HBA 5, HBD 3, PSA 86.99, QED 0.71
Compound (SMILES): O=C1C=CC[C@H](C[C@@H](O)CCc2cc(Br)c(O)cc2Br)O1
InChIKey: WUSQLZFLWMEOCU-WDEREUQCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 420.1, ALogP 3.47, HBA 4, HBD 2, PSA 66.76, QED 0.72
Compound (SMILES): O=C1C=CC[C@H](C[C@H](F)CCc2ccc(O)cc2)O1
InChIKey: BKRSPZUJZJIEKE-TZMCWYRMSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 264.3, ALogP 2.92, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: UIKTZFBTSQXZAS-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.43, ALogP 5.1, HBA 6, HBD 0, PSA 75.6, QED 0.44
Compound (SMILES): c1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1
InChIKey: FQJGLFZIJDNUCH-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.43, ALogP 5.09, HBA 5, HBD 0, PSA 51.81, QED 0.47
Compound (SMILES): CC(=O)Nc1cc(-c2nnc(SCc3ccccc3)o2)ccn1
InChIKey: PFSOTOJNKFKFFB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.38, ALogP 3.38, HBA 6, HBD 1, PSA 80.91, QED 0.72
Compound (SMILES): CC(=O)Nc1cc(-c2nnc(SCc3cccc(C#N)c3)o2)ccn1
InChIKey: XOXJFSRAOYMCPS-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.39, ALogP 3.25, HBA 7, HBD 1, PSA 104.7, QED 0.7
Compound (SMILES): CC(=O)Nc1cc(-c2nnc(SCc3ccc(-c4ccccc4C#N)cc3)o2)ccn1
InChIKey: WJCNROIVPXENEU-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.49, ALogP 4.92, HBA 7, HBD 1, PSA 104.7, QED 0.44
Compound (SMILES): Fc1cc(F)cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1
InChIKey: FRXDRZHYTZXJJS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.43, ALogP 5.7, HBA 6, HBD 0, PSA 57.38, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c(C#N)c1
InChIKey: PPIPFZAGLGRLCJ-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 443.48, ALogP 5.3, HBA 8, HBD 0, PSA 90.4, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1
InChIKey: GUASZRAHLZIIEE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA by FRET assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.47, ALogP 5.43, HBA 7, HBD 0, PSA 66.61, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1
InChIKey: ILMCPEAFWSFNIE-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.45, ALogP 5.33, HBA 8, HBD 0, PSA 100.52, QED 0.23
Compound (SMILES): N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1
InChIKey: BAMRUHLBPZRRIX-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.46, ALogP 5.3, HBA 7, HBD 0, PSA 81.17, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIKey: RQQZTHUGRVIEQX-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.45, ALogP 5.33, HBA 8, HBD 0, PSA 100.52, QED 0.23
Compound (SMILES): c1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1
InChIKey: PMMSNAUVALVAPD-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.48, ALogP 5.47, HBA 6, HBD 0, PSA 57.38, QED 0.41
Compound (SMILES): Fc1cc(F)cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1
InChIKey: IUEJEHPLFBVXJH-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.46, ALogP 5.75, HBA 6, HBD 0, PSA 57.38, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c(C#N)c1
InChIKey: SWZAXOLMRPWGRZ-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.51, ALogP 5.35, HBA 8, HBD 0, PSA 90.4, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1
InChIKey: ZYDQWWRARYHYHC-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.5, ALogP 5.48, HBA 7, HBD 0, PSA 66.61, QED 0.37
Compound (SMILES): N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1
InChIKey: DCGUJHVTKLSRJF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.49, ALogP 5.34, HBA 7, HBD 0, PSA 81.17, QED 0.4
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1
InChIKey: CBQODTLCGVMLQR-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.47, ALogP 5.38, HBA 8, HBD 0, PSA 100.52, QED 0.22
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: SOTUJQRAYBWHFK-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.47, ALogP 5.38, HBA 8, HBD 0, PSA 100.52, QED 0.22
Compound (SMILES): N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1
InChIKey: QMPGEDNNYDQBID-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.49, ALogP 5.34, HBA 7, HBD 0, PSA 81.17, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1
InChIKey: OTKVWQZLCANFNT-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.45, ALogP 5.1, HBA 6, HBD 0, PSA 61.04, QED 0.44
Compound (SMILES): N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1
InChIKey: UNXKPCQXZUAGGJ-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.44, ALogP 4.96, HBA 6, HBD 0, PSA 75.6, QED 0.46
Compound (SMILES): N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)c1
InChIKey: FWRXPBSHAIFMGA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.44, ALogP 4.96, HBA 6, HBD 0, PSA 75.6, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: PSLRGVBAUBPLDY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant Cdk5/p35 by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.42, ALogP 5, HBA 7, HBD 0, PSA 94.95, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: JSQIKKVBLLHQSQ-AWJAZODESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to human angiotensin AT2 receptor by radioligand displacement assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 956.07, ALogP -2.72, HBA 13, HBD 14, PSA 406.34, QED 0.03
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1ccccc1F
InChIKey: PWLRRJAFPMHNQH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat histamine H3 receptor
Measurement: Ki = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 381.5, ALogP 4.45, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat histamine H3 receptor
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)O1)c1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: GZTPZSKNKZVAKJ-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 507.5, ALogP 2.09, HBA 8, HBD 3, PSA 158.07, QED 0.44
Compound (SMILES): O=C(NC[C@@H]1CN(c2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)O1)c1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: GZTPZSKNKZVAKJ-HXUWFJFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 507.5, ALogP 2.09, HBA 8, HBD 3, PSA 158.07, QED 0.44
Compound (SMILES): O=C(O)C1CCN(c2ccc(N3C[C@H](CNCc4ccc(-c5noc(=O)[nH]5)cc4)OC3=O)cc2)CC1
InChIKey: FJUJZGZXOCKUHP-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 493.52, ALogP 2.45, HBA 8, HBD 3, PSA 141, QED 0.43
Compound (SMILES): O=C(O)C1CCN(c2ccc(N3C[C@@H](CNCc4ccc(-c5noc(=O)[nH]5)cc4)OC3=O)cc2)CC1
InChIKey: FJUJZGZXOCKUHP-OAQYLSRUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki = 94800 nM (pChEMBL 4.019999980926514)
Descriptors: MW 493.52, ALogP 2.45, HBA 8, HBD 3, PSA 141, QED 0.43
Compound (SMILES): CC(=O)O.CCOC(=O)C1CCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(C(=N)N)cc4)OC3=O)cc2)CC1
InChIKey: VZGXFAHKAWNQLO-FTBISJDPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin) using S-2222 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 493.56, ALogP 2.51, HBA 7, HBD 3, PSA 138.05, QED 0.29