lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccncc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIKey: SFJAFRSDVYDKBZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 386.45, ALogP 3.67, HBA 7, HBD 0, PSA 86.67, QED 0.77
Compound (SMILES): Cc1ccc(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)c(C)n1
InChIKey: CXRMSAPWFHEBME-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 400.48, ALogP 3.98, HBA 7, HBD 0, PSA 86.67, QED 0.75
Compound (SMILES): Cc1c(Oc2cncc(F)c2)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIKey: ZUWGPGNNDQQCAD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 390.42, ALogP 3.5, HBA 7, HBD 0, PSA 86.67, QED 0.77
Compound (SMILES): Cc1c(Oc2cncc(C#N)c2)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIKey: LWVXVGBYQXXVPH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 397.44, ALogP 3.23, HBA 8, HBD 0, PSA 110.46, QED 0.76
Compound (SMILES): COc1ccc(Oc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)c(C)n1
InChIKey: MYMOQKFPODBRKH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 416.48, ALogP 3.68, HBA 8, HBD 0, PSA 95.9, QED 0.7
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIKey: IEPIPSYKEORVPM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 464.54, ALogP 3.07, HBA 9, HBD 0, PSA 120.81, QED 0.63
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIKey: BTVNNMSDLVBWRW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 463.56, ALogP 3.02, HBA 9, HBD 1, PSA 123.61, QED 0.69
Compound (SMILES): Cc1c(Nc2ccc(S(C)(=O)=O)nc2)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIKey: WDWMROZWFVKIOA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.53, ALogP 2.72, HBA 9, HBD 1, PSA 123.61, QED 0.71
Compound (SMILES): Cc1cc(S(C)(=O)=O)ncc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIKey: OXQHYPOOQFVCIO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 464.54, ALogP 3.07, HBA 9, HBD 0, PSA 120.81, QED 0.63
Compound (SMILES): Cc1cc(S(C)(=O)=O)ncc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIKey: FYQLIQARPIHJIX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 463.56, ALogP 3.02, HBA 9, HBD 1, PSA 123.61, QED 0.69
Compound (SMILES): Cc1cnccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIKey: ZVBQBROWGCHSPG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.45, ALogP 3.67, HBA 7, HBD 0, PSA 86.67, QED 0.77
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Nc1cc(OC2CCN(C(=O)OC(C)C)CC2)ncn1
InChIKey: RRSQHAZOQJOIFI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 449.53, ALogP 2.72, HBA 9, HBD 1, PSA 123.61, QED 0.71
Compound (SMILES): CCc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIKey: HEKRYOXGMAACSE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 477.59, ALogP 3.28, HBA 9, HBD 1, PSA 123.61, QED 0.64
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C1CC1
InChIKey: XOVWMHBRRJXFFE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 489.6, ALogP 3.59, HBA 9, HBD 1, PSA 123.61, QED 0.62
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C(F)F
InChIKey: IGDSOCIGIJWOMQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 499.54, ALogP 3.65, HBA 9, HBD 1, PSA 123.61, QED 0.61
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1CO
InChIKey: PDERQTYFIHOIDC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 479.56, ALogP 2.21, HBA 10, HBD 2, PSA 143.84, QED 0.61
Compound (SMILES): COc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIKey: WPDCHTSXOPUOII-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 479.56, ALogP 2.72, HBA 10, HBD 1, PSA 132.84, QED 0.63
Compound (SMILES): CCOc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIKey: APWQZAPNNAEDMQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 493.59, ALogP 3.11, HBA 10, HBD 1, PSA 132.84, QED 0.58
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1OC(C)C
InChIKey: PXMWCGIHDBPCJK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 507.61, ALogP 3.5, HBA 10, HBD 1, PSA 132.84, QED 0.57
Compound (SMILES): Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-]
InChIKey: VIBHJPDPEVVDTB-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 475.33, ALogP 4.75, HBA 6, HBD 0, PSA 92.72, QED 0.39
Compound (SMILES): O=C(CN1CCCCC1)c1ccc(OCCCN2CCCC2)cc1
InChIKey: QFXRDTKVBAKOIK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 330.47, ALogP 3.22, HBA 4, HBD 0, PSA 32.78, QED 0.54
Compound (SMILES): O=C(CN1CCOCC1)c1ccc(OCCCN2CCCC2)cc1
InChIKey: PFHIUTOSTQBJMW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 332.44, ALogP 2.07, HBA 5, HBD 0, PSA 42.01, QED 0.54
Compound (SMILES): O=C(CN1CCOCC1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: QFXISHZAOOVQGO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 346.47, ALogP 2.46, HBA 5, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCOCC2)cc1
InChIKey: AYHCJXIBRDMYBV-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 346.47, ALogP 2.45, HBA 5, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): C[C@H]1CCCN1CCCOc1ccc(C(=O)CN2CCOCC2)cc1
InChIKey: AYHCJXIBRDMYBV-KRWDZBQOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 346.47, ALogP 2.45, HBA 5, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): CC1(C)CCCN1CCCOc1ccc(C(=O)CN2CCOCC2)cc1
InChIKey: JLUGUIFHAKMKNL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 360.5, ALogP 2.84, HBA 5, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): COC[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCOCC2)cc1
InChIKey: NXDIBXSCMJUVAU-IBGZPJMESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 376.5, ALogP 2.08, HBA 6, HBD 0, PSA 51.24, QED 0.46
Compound (SMILES): COC[C@H]1CCCN1CCCOc1ccc(C(=O)CN2CCOCC2)cc1
InChIKey: NXDIBXSCMJUVAU-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 376.5, ALogP 2.08, HBA 6, HBD 0, PSA 51.24, QED 0.46
Compound (SMILES): CC(C(=O)c1ccc(OCCCN2CCC[C@H]2C)cc1)N1CCOCC1
InChIKey: OEJBVIZWLDOGAU-QNSVNVJESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 360.5, ALogP 2.84, HBA 5, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1
InChIKey: BHDCLPFWVQAYDG-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 374.53, ALogP 3.23, HBA 5, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): C[C@@H]1CN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)cc2)C[C@H](C)O1
InChIKey: DZJJAQHTKRVCIB-QRVBRYPASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 374.53, ALogP 3.23, HBA 5, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): Cc1cc(OCCCN2CCC[C@H]2C)ccc1C(=O)CN1CCOCC1
InChIKey: HKLCANBVCCQDBG-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 360.5, ALogP 2.76, HBA 5, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): CC1CCCN1CCCOc1ccc(C(=O)CN2CCOCC2)cc1
InChIKey: AYHCJXIBRDMYBV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 346.47, ALogP 2.45, HBA 5, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): COc1ccc(C2=NN(CCNCC(O)c3ccc(O)c(NC=O)c3)C(=O)C3CCCCC23)cc1OC
InChIKey: NOURAPILDFIPLX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig assessed as relaxation of histamine-induced tracheal ring contraction
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 510.59, ALogP 2.65, HBA 8, HBD 4, PSA 132.72, QED 0.21
Compound (SMILES): COc1ccc(C2=NN(CCCCNCC(O)c3ccc(O)c(NC=O)c3)C(=O)C3CCCCC23)cc1OC
InChIKey: CYDUYTLCMWZTJY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig assessed as relaxation of histamine-induced tracheal ring contraction
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 538.65, ALogP 3.43, HBA 8, HBD 4, PSA 132.72, QED 0.17
Compound (SMILES): COc1ccc(C2=NN(CCCCNC[C@H](O)c3ccc(O)c(NC=O)c3)C(=O)C3CCCCC23)cc1OC
InChIKey: CYDUYTLCMWZTJY-OWWUNANSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig assessed as relaxation of histamine-induced tracheal ring contraction
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 538.65, ALogP 3.43, HBA 8, HBD 4, PSA 132.72, QED 0.17
Compound (SMILES): COc1ccc(C2=NN(CCCCNC[C@@H](O)c3ccc(O)c(NC=O)c3)C(=O)C3CCCCC23)cc1OC
InChIKey: CYDUYTLCMWZTJY-XUNZJTMSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig assessed as relaxation of histamine-induced tracheal ring contraction
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 538.65, ALogP 3.43, HBA 8, HBD 4, PSA 132.72, QED 0.17
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC(O)c3ccc(O)c(NC=O)c3)C(=O)C3CCCCC23)cc1OC
InChIKey: MZTWQKXZMWWZFH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig assessed as relaxation of histamine-induced tracheal ring contraction
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 552.67, ALogP 3.82, HBA 8, HBD 4, PSA 132.72, QED 0.16
Compound (SMILES): COc1ccc(C2=NN(CCCCCCNCC(O)c3ccc(O)c(NC=O)c3)C(=O)C3CCCCC23)cc1OC
InChIKey: FUMSMBXWHGSXJH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig assessed as relaxation of histamine-induced tracheal ring contraction
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 566.7, ALogP 4.21, HBA 8, HBD 4, PSA 132.72, QED 0.14
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: FCSXYHUNDAXDRH-QVRIGTRMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig assessed as relaxation of histamine-induced tracheal ring contraction
Measurement: EC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 344.41, ALogP 2.22, HBA 5, HBD 4, PSA 90.82, QED 0.41
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(C)=O
InChIKey: VOLHFSWZCSFABX-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97R46
Assay: Inhibition of Streptococcus pneumoniae acetyltransferase activity of GlmU using acetyl-CoA and glucosamine-1-phosphate after 30 mins by Ellman's method
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 404.49, ALogP 3.19, HBA 5, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=S)NCC(=O)O
InChIKey: UKDSSZLSAYKMKY-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97R46
Assay: Inhibition of Streptococcus pneumoniae acetyltransferase activity of GlmU using acetyl-CoA and glucosamine-1-phosphate after 30 mins by Ellman's method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 479.58, ALogP 2.6, HBA 6, HBD 3, PSA 117.2, QED 0.52
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)NCC(=O)O
InChIKey: WMUPLNKGZUYFRQ-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97R46
Assay: Inhibition of Streptococcus pneumoniae acetyltransferase activity of GlmU using acetyl-CoA and glucosamine-1-phosphate after 30 mins by Ellman's method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.51, ALogP 2.44, HBA 6, HBD 3, PSA 134.27, QED 0.57
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)COC(C)=O
InChIKey: ATZDFFVQPCJAEU-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97R46
Assay: Inhibition of Streptococcus pneumoniae acetyltransferase activity of GlmU using acetyl-CoA and glucosamine-1-phosphate after 30 mins by Ellman's method
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 462.52, ALogP 2.74, HBA 7, HBD 1, PSA 111.24, QED 0.63
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)/C=C/C(=O)O
InChIKey: RGWCTWGYEBDCNH-ZHACJKMWSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97R46
Assay: Inhibition of Streptococcus pneumoniae acetyltransferase activity of GlmU using acetyl-CoA and glucosamine-1-phosphate after 30 mins by Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.51, ALogP 2.81, HBA 6, HBD 2, PSA 122.24, QED 0.61
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)CCC(=O)O
InChIKey: JCBVIKZBKZLYFN-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97R46
Assay: Inhibition of Streptococcus pneumoniae acetyltransferase activity of GlmU using acetyl-CoA and glucosamine-1-phosphate after 30 mins by Ellman's method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 462.52, ALogP 3.04, HBA 6, HBD 2, PSA 122.24, QED 0.62
Compound (SMILES): COc1cc(C)c(S(=O)(=O)Nc2c(C)nn(C)c2C)c(C)c1C
InChIKey: FHWPTZQYVNRXMX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 337.45, ALogP 2.77, HBA 5, HBD 1, PSA 73.22, QED 0.93
Compound (SMILES): COc1cc(C)c(S(=O)(=O)Nc2c(C)n[nH]c2C)c(C)c1C
InChIKey: LNGJCXYOMKJOMV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.42, ALogP 2.76, HBA 4, HBD 2, PSA 84.08, QED 0.91
Compound (SMILES): CCCn1nc(C)c(NS(=O)(=O)c2c(C)cc(OC)c(C)c2C)c1C
InChIKey: PINPZYAXSLTSRQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.5, ALogP 3.64, HBA 5, HBD 1, PSA 73.22, QED 0.85
Compound (SMILES): COc1cc(C)c(S(=O)(=O)Nc2c(C)nn(C(C)C)c2C)c(C)c1C
InChIKey: XCMYTGMZWSEJKG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.5, ALogP 3.82, HBA 5, HBD 1, PSA 73.22, QED 0.87
Compound (SMILES): COc1cc(C)c(S(=O)(=O)Nc2c(C)nn(C)c2N2CCOCC2)c(C)c1C
InChIKey: CTAQMMAQQFRUPK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.52, ALogP 2.3, HBA 7, HBD 1, PSA 85.69, QED 0.82
Compound (SMILES): COc1cc(C)c(S(=O)(=O)Nc2cc[nH]n2)c(C)c1C
InChIKey: QNXXKNUZAFFCIM-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.36, ALogP 2.14, HBA 4, HBD 2, PSA 84.08, QED 0.9
Compound (SMILES): COc1cc(C)c(S(=O)(=O)Nc2cnc3ccccn23)c(C)c1C
InChIKey: ADWYCUIPHOBTBI-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 345.42, ALogP 3.07, HBA 5, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): COc1cc(C)c(S(=O)(=O)Nc2cccnc2)c(C)c1C
InChIKey: PHIMVUSULTUIGQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.39, ALogP 2.82, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): COc1cc(C)c(S(=O)(=O)Nc2cccnc2C)c(C)c1C
InChIKey: GSUHCRFFRPIAJP-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.41, ALogP 3.12, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1O
InChIKey: SCNSHISVJKQLNR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 465.53, ALogP 2.42, HBA 10, HBD 2, PSA 143.84, QED 0.65
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1OC(F)F
InChIKey: SZLINIYVVBLSNB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 515.54, ALogP 3.32, HBA 10, HBD 1, PSA 132.84, QED 0.56
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C#N
InChIKey: DIPLWGMUWUMWSF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 474.54, ALogP 2.59, HBA 10, HBD 1, PSA 147.4, QED 0.66
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2cc(Nc3ccc(S(C)(=O)=O)nc3[N+](=O)[O-])ncn2)CC1
InChIKey: PVCFBCABNZROKN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 480.5, ALogP 2.32, HBA 11, HBD 1, PSA 166.75, QED 0.46
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2cc(Nc3ccc(S(C)(=O)=O)cc3F)ncn2)CC1
InChIKey: PSTAUCWYFNORSZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor assessed as cAMP production by HTRF assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 452.51, ALogP 3.15, HBA 8, HBD 1, PSA 110.72, QED 0.71
Compound (SMILES): CCCCc1nc(C)c(CC(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: POFJMXLUMXVGIO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 4.63 nM (pChEMBL 8.329999923706055)
Descriptors: MW 486.58, ALogP 3.9, HBA 8, HBD 1, PSA 115.65, QED 0.34
Compound (SMILES): CCCCc1nc(C)c(CCC(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: ZKXRQDQOHIFUAH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 500.6, ALogP 4.29, HBA 8, HBD 1, PSA 115.65, QED 0.31
Compound (SMILES): CCCCc1nc(CCC)c(CCC(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: WSQDSEVEVJGYRX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 44.49 nM (pChEMBL 7.349999904632568)
Descriptors: MW 528.66, ALogP 4.93, HBA 8, HBD 1, PSA 115.65, QED 0.24
Compound (SMILES): CCOC(=O)CCc1c(C)nc(CC)n(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c1=O
InChIKey: MLTZGAIPDBWYAS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 30.74 nM (pChEMBL 7.510000228881836)
Descriptors: MW 472.55, ALogP 3.51, HBA 8, HBD 1, PSA 115.65, QED 0.37
Compound (SMILES): CCCCc1nc(C)c(CC(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: SFYJUVQABJLSPV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 458.52, ALogP 3.42, HBA 7, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): CCCc1nc(C)c(CC(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YBWXRBAMLMBEIU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 27.13 nM (pChEMBL 7.570000171661377)
Descriptors: MW 444.5, ALogP 3.03, HBA 7, HBD 2, PSA 126.65, QED 0.43
Compound (SMILES): CCCCc1nc(C)c(CCC(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YHPSQAZHDMGLJC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 9.43 nM (pChEMBL 8.029999732971191)
Descriptors: MW 472.55, ALogP 3.81, HBA 7, HBD 2, PSA 126.65, QED 0.36
Compound (SMILES): CCCCc1nc(C)c(CC(=O)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YJCTXBGUUHQWBW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 485.59, ALogP 3.42, HBA 7, HBD 1, PSA 109.66, QED 0.39
Compound (SMILES): CCCCc1nc(C)c(CC(=O)N(CC)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: RWHILJQTSSZOLR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 30.77 nM (pChEMBL 7.510000228881836)
Descriptors: MW 513.65, ALogP 4.2, HBA 7, HBD 1, PSA 109.66, QED 0.32
Compound (SMILES): CCCc1nc(C)c(CC(=O)N(CC)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: ZOYKHPYUJUEZTR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 4.69 nM (pChEMBL 8.329999923706055)
Descriptors: MW 499.62, ALogP 3.81, HBA 7, HBD 1, PSA 109.66, QED 0.36
Compound (SMILES): CCCCc1nc(C)c(CC(=O)N2CCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: XYSKNVGAYIZBCK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 511.63, ALogP 3.95, HBA 7, HBD 1, PSA 109.66, QED 0.36
Compound (SMILES): CCCCc1nc(C)c(CC(=O)N2CCC[C@H]2C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: ZESJWRQEKWRHME-SANMLTNESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 569.67, ALogP 3.5, HBA 9, HBD 1, PSA 135.96, QED 0.29
Compound (SMILES): CCCCc1nc(C)c(CC(=O)N2CCC[C@H]2C(N)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: ZAGKVAUELHCUBW-VWLOTQADSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 554.66, ALogP 2.81, HBA 8, HBD 2, PSA 152.75, QED 0.31
Compound (SMILES): CCCCc1nc(C)c(CC(=O)N2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: FGOGRDOYWVWRMT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 525.66, ALogP 4.34, HBA 7, HBD 1, PSA 109.66, QED 0.35
Compound (SMILES): CCCCc1nc(C)c(CC(=O)N2CCN(C)CC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: ROFYPCIHLWPSGO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 3.59 nM (pChEMBL 8.449999809265137)
Descriptors: MW 540.67, ALogP 3.11, HBA 8, HBD 1, PSA 112.9, QED 0.35
Compound (SMILES): CCCCc1nc(C)c(CC(=O)N2CCSCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: WLDSJUDMEMRNAU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 543.7, ALogP 3.91, HBA 8, HBD 1, PSA 109.66, QED 0.34
Compound (SMILES): CCCCc1nc(C)c(CC(=O)N2CCOCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: FGMTYUVVFDDGAY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 527.63, ALogP 3.19, HBA 8, HBD 1, PSA 118.89, QED 0.36
Compound (SMILES): CCCCc1nc(C)c(CC(=O)N2CC(C)OC(C)C2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: XWMKFGAISRDVRM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 555.68, ALogP 3.97, HBA 8, HBD 1, PSA 118.89, QED 0.33
Compound (SMILES): CCCCc1nc(C)c(CCC(=O)N2CCC[C@H]2C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: QZGXBHDAIRJIOA-MHZLTWQESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 receptor type 1 in New Zealand White rabbit descending thoracic aorta rings assessed as inhibition of angiotensin 2-induced contraction preincubated for 30 mins prior angiotensin 2 challenge
Measurement: IC50 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 583.69, ALogP 3.89, HBA 9, HBD 1, PSA 135.96, QED 0.26