lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCC(=O)N2CCc3cc(S(C)(=O)=O)ccc32)CC1
InChIKey: FZKCUJSOEZZNTM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 450.6, ALogP 3.8, HBA 5, HBD 0, PSA 83.99, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCOC(=O)N2CCc3cc(S(C)(=O)=O)ccc32)CC1
InChIKey: VBMAKZPMMFCPCN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 452.57, ALogP 3.63, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCNC(=O)N2CCc3cc(S(C)(=O)=O)ccc32)CC1
InChIKey: RKQRWRDNVNISMI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 451.59, ALogP 3.2, HBA 5, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): CC(CC1CCN(C(=O)OC(C)(C)C)CC1)OC(=O)N1CCc2cc(S(C)(=O)=O)ccc21
InChIKey: ZVYHMOBLENEFNW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 466.6, ALogP 4.01, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): CC(COC(=O)N1CCc2cc(S(C)(=O)=O)ccc21)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: RYBYVKDGSLFNOG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 466.6, ALogP 3.87, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(O)COC(=O)N2CCc3cc(S(C)(=O)=O)ccc32)CC1
InChIKey: CEHVPMIDJZJSCV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 468.57, ALogP 2.6, HBA 7, HBD 1, PSA 113.45, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCOC(=O)N2CCc3c2ccc(S(C)(=O)=O)c3F)CC1
InChIKey: UKCJYKRKMMMATL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 470.56, ALogP 3.77, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCOC(=O)N2CCc3c2ccc(S(C)(=O)=O)c3Cl)CC1
InChIKey: FNBRZRUTRZWSHJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 487.02, ALogP 4.28, HBA 6, HBD 0, PSA 93.22, QED 0.63
Compound (SMILES): Cc1c(S(C)(=O)=O)ccc2c1CCN2C(=O)OCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: OCMMQYHDWUOQAS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 466.6, ALogP 3.93, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCOC(=O)N2CCc3cc(S(C)(=O)=O)c(F)cc32)CC1
InChIKey: MOEGTDUANDINOR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 470.56, ALogP 3.77, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): COc1cc2c(cc1S(C)(=O)=O)CCN2C(=O)OCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: ZTJCTJJPHSUKRV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 482.6, ALogP 3.64, HBA 7, HBD 0, PSA 102.45, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCOC(=O)N2CCc3cc(S(C)(=O)=O)cc(F)c32)CC1
InChIKey: IOUPOTLEIOXIRM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 470.56, ALogP 3.77, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCOC(=O)N2CCc3cc(S(C)(=O)=O)cc(Cl)c32)CC1
InChIKey: MPXXJUZQJQZAEX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 487.02, ALogP 4.28, HBA 6, HBD 0, PSA 93.22, QED 0.63
Compound (SMILES): O=C(O)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: VZOCWMKJXRWWFI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 235.15, ALogP 1.4, HBA 5, HBD 1, PSA 110.65, QED 0.48
Compound (SMILES): CCCNCc1cc2ccccc2oc1=O
InChIKey: CJBPGDPRUYWCPW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) expressed in HEK cells co-expressing Gqi5 assessed as inhibition of dopamine-induced effect by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 217.27, ALogP 2.29, HBA 3, HBD 1, PSA 42.24, QED 0.63
Compound (SMILES): CCCCOc1ccc2oc(=O)c(CNCC)cc2c1
InChIKey: AGRYECBQFAKMGK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis
Measurement: IC50 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 275.35, ALogP 3.08, HBA 4, HBD 1, PSA 51.47, QED 0.62
Compound (SMILES): O=c1oc2ccccc2cc1CN1CCCC1
InChIKey: SKXYCXFCFWKPRE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.28, ALogP 2.39, HBA 3, HBD 0, PSA 33.45, QED 0.74
Compound (SMILES): O=c1oc2ccc([N+](=O)[O-])cc2cc1CN1CCCC1
InChIKey: ZONOLZRPBGXBSD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) expressed in HEK cells co-expressing Gqi5 assessed as inhibition of dopamine-induced effect by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.28, ALogP 2.3, HBA 5, HBD 0, PSA 76.59, QED 0.49
Compound (SMILES): O=c1oc2ccc(C(F)(F)F)cc2cc1CN1CCCC1
InChIKey: LUDBNRIKUAJOOY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) expressed in HEK cells co-expressing Gqi5 assessed as inhibition of dopamine-induced effect by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.28, ALogP 3.41, HBA 3, HBD 0, PSA 33.45, QED 0.8
Compound (SMILES): O=c1oc2ccc(OC(F)(F)F)cc2cc1CN1CCCC1
InChIKey: QHGHRXSCHJBPNG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) expressed in HEK cells co-expressing Gqi5 assessed as inhibition of dopamine-induced effect by FLIPR assay
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 313.27, ALogP 3.29, HBA 4, HBD 0, PSA 42.68, QED 0.82
Compound (SMILES): Nc1ccc2oc(=O)c(CN3CCCC3)cc2c1
InChIKey: ORDPXOCNLOPGLX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) expressed in HEK cells co-expressing Gqi5 assessed as inhibition of dopamine-induced effect by FLIPR assay
Measurement: IC50 = 16280 nM (pChEMBL 4.789999961853027)
Descriptors: MW 244.29, ALogP 1.97, HBA 4, HBD 1, PSA 59.47, QED 0.65
Compound (SMILES): O=c1oc2ccc(O)cc2cc1CN1CCCC1
InChIKey: AXDCCEURLMEBTA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.28, ALogP 2.09, HBA 4, HBD 1, PSA 53.68, QED 0.82
Compound (SMILES): COc1ccc2oc(=O)c(CN3CCCC3)cc2c1
InChIKey: CTEJFLVANVVPLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) expressed in HEK cells co-expressing Gqi5 assessed as inhibition of dopamine-induced effect by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.3, ALogP 2.4, HBA 4, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): CCCOc1ccc2oc(=O)c(CN3CCCC3)cc2c1
InChIKey: KEGKXLFTSCWKSQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.36, ALogP 3.18, HBA 4, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): O=c1oc2ccc(OCc3ccccc3)cc2cc1CN1CCCC1
InChIKey: FXXANWSDYLOLFN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.4, ALogP 3.97, HBA 4, HBD 0, PSA 42.68, QED 0.66
Compound (SMILES): Cc1ccc(O)c(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3ccc(F)c(F)c3)CC2)c1
InChIKey: OHIUQAZROSYCMC-CALCHBBNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 499.49, ALogP 4.78, HBA 5, HBD 3, PSA 100.55, QED 0.45
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2ccccc2n1
InChIKey: ADMREWYBXXZUMI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.46, ALogP 4.51, HBA 4, HBD 0, PSA 51.66, QED 0.66
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1cnc2ccccc2c1
InChIKey: CPWNIYYRTPFXMI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 376.46, ALogP 4.51, HBA 4, HBD 0, PSA 51.66, QED 0.66
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2ncccc2c1
InChIKey: BMCFRYPTIUWHHV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1002 nM (pChEMBL 6)
Descriptors: MW 376.46, ALogP 4.51, HBA 4, HBD 0, PSA 51.66, QED 0.66
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2sc(C)nc2c1
InChIKey: OGPWWHGEUOVJDV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.51, ALogP 4.88, HBA 5, HBD 0, PSA 51.66, QED 0.62
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: ALXXSSTULXRROK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.49, ALogP 5.86, HBA 4, HBD 0, PSA 51.91, QED 0.41
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1cccc(-c2ccccc2)n1
InChIKey: GVSNKGIZAYGOSN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 402.49, ALogP 5.02, HBA 4, HBD 0, PSA 51.66, QED 0.58
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccnc(-c2ccccc2)c1
InChIKey: SWNXCEHTAHZOAO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 402.49, ALogP 5.02, HBA 4, HBD 0, PSA 51.66, QED 0.58
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1cccc(-c2ccccn2)c1
InChIKey: FUJVNLYASSNBHW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.49, ALogP 5.02, HBA 4, HBD 0, PSA 51.66, QED 0.58
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1cccc(-c2csc(C)n2)c1
InChIKey: NJMICVQAQQXLQH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.55, ALogP 5.39, HBA 5, HBD 0, PSA 51.66, QED 0.53
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1cccc(-n2nccn2)c1
InChIKey: NLNMJGXUXPLIBU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 392.46, ALogP 3.54, HBA 6, HBD 0, PSA 69.48, QED 0.64
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1cccc(-c2ncccn2)c1
InChIKey: HROQOTIYMUULKT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 403.48, ALogP 4.41, HBA 5, HBD 0, PSA 64.55, QED 0.61
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccnc(-c2nccs2)c1
InChIKey: KADANZJOWRDPNQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 409.51, ALogP 4.48, HBA 6, HBD 0, PSA 64.55, QED 0.6
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccnc(-n2cccn2)c1
InChIKey: PWSFCQLTGJJVSI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 392.46, ALogP 3.54, HBA 6, HBD 0, PSA 69.48, QED 0.64
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1csc(-c2ccccc2)n1
InChIKey: FKCCJYOXOMCDTQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 408.52, ALogP 5.08, HBA 5, HBD 0, PSA 51.66, QED 0.57
Compound (SMILES): COc1ccnc(OC)c1C1CCCC(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: JVILZWKBBUPTPP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.48, ALogP 5.25, HBA 5, HBD 0, PSA 64.8, QED 0.44
Compound (SMILES): COc1ccnc(OC)c1C1CCCC(=O)N1Cc1csc(-c2ccccc2)n1
InChIKey: GEPYVZASDQMGCC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 409.51, ALogP 4.48, HBA 6, HBD 0, PSA 64.55, QED 0.6
Compound (SMILES): COc1ccc2nc(C)oc2c1C1CCCC(=O)N1Cc1cccc(-c2ccccc2)c1
InChIKey: OESUYCBPTZMHEI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 426.52, ALogP 6.07, HBA 4, HBD 0, PSA 55.57, QED 0.39
Compound (SMILES): COc1ccc2nc(C)oc2c1C1CCCC(=O)N1Cc1cccc(-c2csc(C)n2)c1
InChIKey: GANGORLBPWAZNY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 447.56, ALogP 5.83, HBA 6, HBD 0, PSA 68.46, QED 0.38
Compound (SMILES): COc1cccc(OC)c1C1COCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: DBVGSXHWGMFERG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 411.38, ALogP 3.7, HBA 5, HBD 0, PSA 57.23, QED 0.73
Compound (SMILES): COc1cccc(OC)c1C1CNCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: UNSUTPQITOWXAO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 410.39, ALogP 3.28, HBA 5, HBD 1, PSA 60.03, QED 0.79
Compound (SMILES): COc1cccc(OC)c1C1CN(C)CC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: ALGWFSZKLHWWKG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 424.42, ALogP 3.62, HBA 5, HBD 0, PSA 51.24, QED 0.71
Compound (SMILES): COc1cccc(OC)c1C1CCC(C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: SXUMWRLPVZHYBQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 423.43, ALogP 5.1, HBA 4, HBD 0, PSA 48, QED 0.65
Compound (SMILES): COc1cccc(OC)c1C1CC(C)CC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: WIJOFKNWMVOSOA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 423.43, ALogP 5.1, HBA 4, HBD 0, PSA 48, QED 0.65
Compound (SMILES): COc1cccc(OC)c1C1CCC(C)(C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: CPXXHAFCEIBWKR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1291 nM (pChEMBL 5.889999866485596)
Descriptors: MW 437.46, ALogP 5.49, HBA 4, HBD 0, PSA 48, QED 0.6
Compound (SMILES): COc1cccc(OC)c1C1CC(C)(C)CC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: CXEPISQGTDMNRF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 437.46, ALogP 5.49, HBA 4, HBD 0, PSA 48, QED 0.6
Compound (SMILES): COc1cccc(OC)c1C1CC(C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: GFIGTNGISUKHQE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 409.4, ALogP 4.71, HBA 4, HBD 0, PSA 48, QED 0.69
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: GFIGTNGISUKHQE-BBRMVZONSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 409.4, ALogP 4.71, HBA 4, HBD 0, PSA 48, QED 0.69
Compound (SMILES): COc1cccc(OC)c1[C@H]1C[C@H](C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: GFIGTNGISUKHQE-XJKSGUPXSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 409.4, ALogP 4.71, HBA 4, HBD 0, PSA 48, QED 0.69
Compound (SMILES): COc1cccc(OC)c1C1CC(C)(C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: VPGPPMRVNAKTHY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.43, ALogP 5.1, HBA 4, HBD 0, PSA 48, QED 0.65
Compound (SMILES): COc1cccc(OC)c1C1COC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: PRPRCLHZDNHNJP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 397.35, ALogP 4.3, HBA 5, HBD 0, PSA 57.23, QED 0.73
Compound (SMILES): COc1cccc(OC)c1C1c2ccccc2C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: UPPDTCHAOARTBX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.42, ALogP 5.35, HBA 4, HBD 0, PSA 48, QED 0.52
Compound (SMILES): COc1cccc(OC)c1C1C2CC2C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: VCMQBVOUDONKQG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 407.39, ALogP 4.32, HBA 4, HBD 0, PSA 48, QED 0.72
Compound (SMILES): COc1cccc(OC)c1C1CC(C)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: PEAXRVOYMYUBCP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 415.49, ALogP 5.71, HBA 4, HBD 0, PSA 51.91, QED 0.42
Compound (SMILES): COc1cccc(OC)c1C1CC(C)C(=O)N1Cc1ccc2sc(C)nc2c1
InChIKey: PGAMEEPCGOUJEZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 396.51, ALogP 4.73, HBA 5, HBD 0, PSA 51.66, QED 0.63
Compound (SMILES): COc1cccc(OC)c1C1SCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: PJFKYDHJQFKZOC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 413.42, ALogP 4.38, HBA 5, HBD 0, PSA 48, QED 0.7
Compound (SMILES): COc1cccc(OC)c1C1CCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: JXOZVFVJLIGZMP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 395.38, ALogP 4.47, HBA 4, HBD 0, PSA 48, QED 0.72
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: XYEYHPJZKJCLOW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 409.4, ALogP 4.86, HBA 4, HBD 0, PSA 48, QED 0.68
Compound (SMILES): COc1cccc(OC)c1C1CCCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: DEODPADYZFXAGB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 423.43, ALogP 5.25, HBA 4, HBD 0, PSA 48, QED 0.64
Compound (SMILES): Cc1cc(S(C)(=O)=O)cc2c1N(C(=O)OCCC1CCN(C(=O)OC(C)(C)C)CC1)CC2
InChIKey: RKNZIAKXAHRDEZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 466.6, ALogP 3.93, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): COc1cc(S(C)(=O)=O)cc2c1N(C(=O)OCCC1CCN(C(=O)OC(C)(C)C)CC1)CC2
InChIKey: RMQZXNFGXMUZEH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 482.6, ALogP 3.64, HBA 7, HBD 0, PSA 102.45, QED 0.63
Compound (SMILES): CC(COC(=O)N1CCc2cc(S(C)(=O)=O)cc(F)c21)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: AOSPHWIRDWKZNF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 484.59, ALogP 4.01, HBA 6, HBD 0, PSA 93.22, QED 0.64
Compound (SMILES): CCc1cnc(N2CCC(C(C)COC(=O)N3CCc4cc(S(C)(=O)=O)cc(F)c43)CC2)nc1
InChIKey: YWUIYGHMSCMOGP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 490.6, ALogP 3.63, HBA 7, HBD 0, PSA 92.7, QED 0.61
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2cccc(N3CCc4cc(S(C)(=O)=O)ccc43)c2)CC1
InChIKey: VDTYDSXZHPYFFC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 458.58, ALogP 4.17, HBA 6, HBD 0, PSA 76.15, QED 0.67
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ccnc(N3CCc4cc(S(C)(=O)=O)ccc43)c2)CC1
InChIKey: AGAYTMFQRZZPGY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 459.57, ALogP 3.57, HBA 7, HBD 0, PSA 89.04, QED 0.68
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2cc(N3CCc4cc(S(C)(=O)=O)ccc43)ncn2)CC1
InChIKey: KKBHCJUKUHAAIS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 460.56, ALogP 2.96, HBA 8, HBD 0, PSA 101.93, QED 0.67
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ccnc(N3CCc4cc(S(C)(=O)=O)ccc43)n2)CC1
InChIKey: GSCGHQCQGYOWHT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 460.56, ALogP 2.96, HBA 8, HBD 0, PSA 101.93, QED 0.67
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc(N3CCc4cc(S(C)(=O)=O)ccc43)n2)CC1
InChIKey: YGZQGESCDBWFBD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 461.54, ALogP 2.36, HBA 9, HBD 0, PSA 114.82, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2ccc3c(N4CCc5cc(S(C)(=O)=O)ccc54)ncnc32)CC1
InChIKey: ADHSJODREJUIPZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 497.62, ALogP 4.1, HBA 8, HBD 0, PSA 97.63, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIKey: KGAWITYILIMCOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 361.34, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIKey: WGHAJZIWWFYOCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 347.31, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIKey: CETDDZKQFNMZCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.31, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccccc1N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIKey: QGHWCGZQVFOHTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 3746 nM (pChEMBL 5.429999828338623)
Descriptors: MW 347.31, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1
InChIKey: LDZYNAKARVCQBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 347.31, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIKey: NGYUNTRTFWIHLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 375.36, ALogP 1.08, HBA 6, HBD 1, PSA 140.68, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OCC1CC1
InChIKey: VCFBPAOSTLMYIV-SANMLTNESA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 687.54, ALogP 6.32, HBA 8, HBD 1, PSA 127.1, QED 0.11
Compound (SMILES): C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1
InChIKey: OJTJLEFGCNYTBQ-RBDMOPTHSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 533.64, ALogP 3.12, HBA 7, HBD 1, PSA 73.32, QED 0.62
Compound (SMILES): C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: OJTJLEFGCNYTBQ-BJQRHOHNSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 533.64, ALogP 3.12, HBA 7, HBD 1, PSA 73.32, QED 0.62
Compound (SMILES): CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2CCC(F)(F)CC2)cc1)C(F)(F)F
InChIKey: DHWILEOQAVRHSB-ZQRQZVKFSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 553.62, ALogP 4.13, HBA 6, HBD 1, PSA 64.09, QED 0.55
Compound (SMILES): CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2CCS(=O)(=O)CC2)cc1)C(F)(F)F
InChIKey: IAEOBDLQHSKOCI-ZQRQZVKFSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 567.68, ALogP 2.13, HBA 8, HBD 1, PSA 98.23, QED 0.57
Compound (SMILES): CC1CS(=O)(=O)CCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: KBCPDVCXFUERND-DHHCDUQHSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 581.7, ALogP 2.52, HBA 8, HBD 1, PSA 98.23, QED 0.56
Compound (SMILES): CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2CC3(COC3)C2)cc1)C(F)(F)F
InChIKey: HLKDUJBSZHOVJV-ZQRQZVKFSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 531.62, ALogP 2.73, HBA 7, HBD 1, PSA 73.32, QED 0.62
Compound (SMILES): CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2C3CCC2COC3)cc1)C(F)(F)F
InChIKey: ZZNLIFRVTDBYJU-FENBHTNASA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 545.65, ALogP 3.26, HBA 7, HBD 1, PSA 73.32, QED 0.6
Compound (SMILES): CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2[C@H]3COC[C@H]2[C@H](O)C3)cc1)C(F)(F)F
InChIKey: YCEQAJBFIXGCSK-OCAHFIFXSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 561.65, ALogP 2.23, HBA 8, HBD 2, PSA 93.55, QED 0.56
Compound (SMILES): CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2[C@H]3COC[C@H]2[C@@H](O)C3)cc1)C(F)(F)F
InChIKey: YCEQAJBFIXGCSK-AONLJTIMSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 561.65, ALogP 2.23, HBA 8, HBD 2, PSA 93.55, QED 0.56
Compound (SMILES): C[C@@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2[C@H]3COC[C@@H]2[C@H](O)C3)cc1)C(F)(F)F
InChIKey: YCEQAJBFIXGCSK-XARADAHVSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 561.65, ALogP 2.23, HBA 8, HBD 2, PSA 93.55, QED 0.56
Compound (SMILES): C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2[C@H]3COC[C@@H]2[C@H](O)C3)cc1)C(F)(F)F
InChIKey: YCEQAJBFIXGCSK-GJTYKATRSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 561.65, ALogP 2.23, HBA 8, HBD 2, PSA 93.55, QED 0.56
Compound (SMILES): C[C@@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2[C@@H]3COC[C@H]2[C@@H](O)C3)cc1)C(F)(F)F
InChIKey: YCEQAJBFIXGCSK-DXGJXXFVSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 561.65, ALogP 2.23, HBA 8, HBD 2, PSA 93.55, QED 0.56
Compound (SMILES): C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2[C@@H]3COC[C@H]2[C@@H](O)C3)cc1)C(F)(F)F
InChIKey: YCEQAJBFIXGCSK-FLQYYVGBSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 561.65, ALogP 2.23, HBA 8, HBD 2, PSA 93.55, QED 0.56
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIKey: FTXKDYBMOPKENQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 474.45, ALogP 3.57, HBA 5, HBD 1, PSA 60.85, QED 0.69
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIKey: SSQMPLPIAHOOEP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 468.42, ALogP 3.51, HBA 4, HBD 1, PSA 60.85, QED 0.7
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)s1
InChIKey: CYOFDQICTPXXMP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 489.46, ALogP 3.15, HBA 6, HBD 2, PSA 86.87, QED 0.64
Compound (SMILES): Nc1csc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)c1
InChIKey: UMSBASLVZLSLGY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 489.46, ALogP 3.15, HBA 6, HBD 2, PSA 86.87, QED 0.64
Compound (SMILES): Nc1ccccc1S(=O)(=O)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIKey: VEHSZTVWBQTWGH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 483.43, ALogP 3.09, HBA 5, HBD 2, PSA 86.87, QED 0.52
Compound (SMILES): Nc1cccc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)c1
InChIKey: KHFPGYHKYPIFII-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 483.43, ALogP 3.09, HBA 5, HBD 2, PSA 86.87, QED 0.52
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1
InChIKey: OXAMCUVKMNJUGK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 483.43, ALogP 3.09, HBA 5, HBD 2, PSA 86.87, QED 0.52
Compound (SMILES): Nc1cc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)ccn1
InChIKey: OFEWXWHAIKULLH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 484.42, ALogP 2.49, HBA 6, HBD 2, PSA 99.76, QED 0.65
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cn1
InChIKey: KSFOBWMWXKUTRU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 484.42, ALogP 2.49, HBA 6, HBD 2, PSA 99.76, QED 0.65