lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2cccc(Cl)c2)c2ccccc2c1=O
InChIKey: YEFYNZHDZSJWCN-QGZVFWFLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 367.88, ALogP 3.73, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): COc1cccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)c1
InChIKey: JWDZDXFXHWMSGR-QGZVFWFLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.46, ALogP 3.09, HBA 5, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): Cc1cccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)c1
InChIKey: YMFHXRKTKHBRIX-GOSISDBHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 347.46, ALogP 3.39, HBA 4, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(F)c(F)c2)c2ccccc2c1=O
InChIKey: GFOPLENUCATIPC-OAHLLOKOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.42, ALogP 3.36, HBA 4, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): COc1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1OC
InChIKey: YVEQOJSJKIAGFC-QGZVFWFLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.49, ALogP 3.1, HBA 6, HBD 0, PSA 56.59, QED 0.64
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(CC2CCCCC2)c2ccccc2c1=O
InChIKey: IGZMIXBCHNOMPG-QGZVFWFLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 339.48, ALogP 3.61, HBA 4, HBD 0, PSA 38.13, QED 0.85
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(CCc2ccccc2)c2ccccc2c1=O
InChIKey: VHHWNRROUCRXSK-GOSISDBHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 347.46, ALogP 3.28, HBA 4, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): CCCCCc1nn(C[C@H]2CCCN2C)c(=O)c2ccccc12
InChIKey: ZAIFESHMEUUZQE-OAHLLOKOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 313.45, ALogP 3.22, HBA 4, HBD 0, PSA 38.13, QED 0.77
Compound (SMILES): CN1CCC[C@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: WYRUGBCTQBZIHO-KRWDZBQOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 367.88, ALogP 3.73, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): CN1CCC(Cn2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)C1
InChIKey: OIZYYUJMNZAXNN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 367.88, ALogP 3.59, HBA 4, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): CN1CCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
InChIKey: FRUMSZUUBXPHHF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 367.88, ALogP 3.91, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): CN1CCCC1CCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: HNLNXYUSMGCHFW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 381.91, ALogP 4.13, HBA 4, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): CN1CCCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)C1
InChIKey: OEYDBWKMXFZENQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.91, ALogP 4.3, HBA 4, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(Cc2ccc(OCCCN3CCCCCC3)cc2)CC1
InChIKey: QYAXGGUCDQSHIT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 613.25, ALogP 7.51, HBA 6, HBD 0, PSA 50.6, QED 0.17
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(CCc2ccc(OCCCN3CCCCCC3)cc2)CC1
InChIKey: BXUKKRHEMKVWOY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 627.27, ALogP 7.56, HBA 6, HBD 0, PSA 50.6, QED 0.16
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(CCCc2ccc(OCCCN3CCCCCC3)cc2)CC1
InChIKey: REXVRCXDIWIKGL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 641.3, ALogP 7.95, HBA 6, HBD 0, PSA 50.6, QED 0.15
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(CCCCc2ccc(OCCCN3CCCCCC3)cc2)CC1
InChIKey: QLOCEFPHCAKSLE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 655.33, ALogP 8.34, HBA 6, HBD 0, PSA 50.6, QED 0.14
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1CCNCCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: UUYDLXMNWLLYQV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 601.24, ALogP 6.9, HBA 6, HBD 1, PSA 59.39, QED 0.15
Compound (SMILES): CN(CCCCc1ccc(OCCCN2CCCCCC2)cc1)CCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: QQERDUJEEYWVED-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 615.26, ALogP 7.24, HBA 6, HBD 0, PSA 50.6, QED 0.13
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: YANGEESWIGIKOP-UUWRZZSWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 641.3, ALogP 7.77, HBA 6, HBD 0, PSA 50.6, QED 0.13
Compound (SMILES): COc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
InChIKey: AWKFJGDSZGEFRY-UUWRZZSWSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 636.88, ALogP 7.13, HBA 7, HBD 0, PSA 59.83, QED 0.13
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(O)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: IMKMPTLRTHMERW-MGBGTMOVSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 622.85, ALogP 6.83, HBA 7, HBD 1, PSA 70.83, QED 0.16
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: GQWSXILTLUTBAJ-PGUFJCEWSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 655.33, ALogP 8.16, HBA 6, HBD 0, PSA 50.6, QED 0.12
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: YANGEESWIGIKOP-UMSFTDKQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 641.3, ALogP 7.77, HBA 6, HBD 0, PSA 50.6, QED 0.13
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1csc2ccccc12
InChIKey: ZZKGJVRSUVIYIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 316.41, ALogP 3.24, HBA 4, HBD 2, PSA 72.19, QED 0.78
Compound (SMILES): Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O2)c(=O)n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: PASYJVRFGUDDEW-WMUGRWSXSA-J
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at P2Y4 receptor
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 773.32, ALogP -2.87, HBA 21, HBD 9, PSA 390.27, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: OWTGMPPCCUSXIP-FNXFGIETSA-J
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 790.31, ALogP -4.19, HBA 21, HBD 10, PSA 404.45, QED 0.08
Compound (SMILES): O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: GKVHYBAWZAYQDO-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 500.21, ALogP -1.13, HBA 12, HBD 7, PSA 247.3, QED 0.16
Compound (SMILES): CSc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: QJLQRMYFIFRKMR-ZOQUXTDFSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 434.26, ALogP -1.19, HBA 11, HBD 5, PSA 197.87, QED 0.2
Compound (SMILES): CCCSc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: PSPSPUIWAWTIGL-QCNRFFRDSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 462.31, ALogP -0.41, HBA 11, HBD 5, PSA 197.87, QED 0.18
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(SCc2ccccc2)n1
InChIKey: PFEYFSWPCKPKPU-NMFUWQPSSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 510.35, ALogP 0.38, HBA 11, HBD 5, PSA 197.87, QED 0.18
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(SCCc2ccccc2)n1
InChIKey: FQUNDQXKPMUPEE-DTZQCDIJSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 524.38, ALogP 0.42, HBA 11, HBD 5, PSA 197.87, QED 0.16
Compound (SMILES): COc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: LZLCEEVUQLXSAY-ZOQUXTDFSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 418.19, ALogP -1.9, HBA 11, HBD 5, PSA 207.1, QED 0.31
Compound (SMILES): Nc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: AFVKBBGGAGNWEE-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 403.18, ALogP -2.33, HBA 11, HBD 6, PSA 223.89, QED 0.27
Compound (SMILES): CNc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: AIHLUFHMTBEKOV-ZOQUXTDFSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 417.2, ALogP -1.87, HBA 11, HBD 6, PSA 209.9, QED 0.27
Compound (SMILES): CSc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: VFWZRSQLLBLMNH-ZOQUXTDFSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.28, ALogP -1.31, HBA 9, HBD 4, PSA 151.34, QED 0.28
Compound (SMILES): CCSc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: HAIWBDSVRZGGKI-PEBGCTIMSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 368.3, ALogP -0.92, HBA 9, HBD 4, PSA 151.34, QED 0.28
Compound (SMILES): CCCSc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: FENPKUDFWRAYIO-QCNRFFRDSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.33, ALogP -0.53, HBA 9, HBD 4, PSA 151.34, QED 0.28
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(SCc2ccccc2)n1
InChIKey: UAVDUKDOQBEXDY-NMFUWQPSSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.38, ALogP 0.26, HBA 9, HBD 4, PSA 151.34, QED 0.27
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(SCCc2ccccc2)n1
InChIKey: DKLOPLNHUFXHPV-DTZQCDIJSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.4, ALogP 0.31, HBA 9, HBD 4, PSA 151.34, QED 0.25
Compound (SMILES): COc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: YZHHOKQNKLNAMB-ZOQUXTDFSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.21, ALogP -2.02, HBA 9, HBD 4, PSA 160.57, QED 0.44
Compound (SMILES): CNc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: PCXZWACWCNBIAD-ZOQUXTDFSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.23, ALogP -1.99, HBA 9, HBD 5, PSA 163.37, QED 0.38
Compound (SMILES): CC(=O)NCCn1cc(CCCCC(=O)NCCNC(=O)COc2ccc(CCCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)nn1
InChIKey: TYYMLDWFIXNBON-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 711.79, ALogP 1.7, HBA 15, HBD 4, PSA 227.3, QED 0.09
Compound (SMILES): N[C@@H](Cc1ccc(-c2ccc(O)cc2)cc1)C(=O)Nc1ccccc1C(=O)O
InChIKey: OJPOKJHIBDWWNX-IBGZPJMESA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 376.41, ALogP 3.27, HBA 4, HBD 4, PSA 112.65, QED 0.53
Compound (SMILES): NC(Cc1cnc(-c2ccc(O)cc2Cl)s1)C(=O)Nc1ccccc1C(=O)O
InChIKey: XGHLSBKJJVJKFA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 417.87, ALogP 3.38, HBA 6, HBD 4, PSA 125.54, QED 0.49
Compound (SMILES): O=C(CCc1cc2n(n1)-c1ccc(O)cc1CC2)Nc1ccccc1C(=O)O
InChIKey: PSBBUVPVZDYJHQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 377.4, ALogP 2.95, HBA 5, HBD 3, PSA 104.45, QED 0.63
Compound (SMILES): NC(Cc1cc2n(n1)-c1ccc(O)cc1CC2)C(=O)Nc1ccccc1C(=O)O
InChIKey: GUWCDBJDNOANAZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.42, ALogP 1.88, HBA 6, HBD 4, PSA 130.47, QED 0.52
Compound (SMILES): N[C@@H](Cc1nc(-c2ccc(O)cc2)no1)C(=O)Nc1ccccc1C(=O)O
InChIKey: MLWGCXUMMIWGCW-ZDUSSCGKSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 368.35, ALogP 1.65, HBA 7, HBD 4, PSA 151.57, QED 0.51
Compound (SMILES): N[C@H](Cc1nc(-c2ccc(O)cc2)no1)C(=O)Nc1ccccc1C(=O)O
InChIKey: MLWGCXUMMIWGCW-CYBMUJFWSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 368.35, ALogP 1.65, HBA 7, HBD 4, PSA 151.57, QED 0.51
Compound (SMILES): N[C@H](CC(=O)Nc1ccccc1C(=O)O)c1nc(-c2ccc(O)cc2)no1
InChIKey: AXWCJXNCHIYWDN-CYBMUJFWSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 368.35, ALogP 2.17, HBA 7, HBD 4, PSA 151.57, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)Nc1ccccc1C(=O)O)c1nc(-c2ccc(O)cc2)no1
InChIKey: AXWCJXNCHIYWDN-ZDUSSCGKSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 368.35, ALogP 2.17, HBA 7, HBD 4, PSA 151.57, QED 0.52
Compound (SMILES): CN[C@@H](Cc1nc(-c2ccc(O)cc2)no1)C(=O)Nc1ccccc1C(=O)O
InChIKey: VJTFHHRERHXXLT-HNNXBMFYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 382.38, ALogP 1.91, HBA 7, HBD 4, PSA 137.58, QED 0.49
Compound (SMILES): CCN(CC)CCCOc1ccc2c3c(nccc13)-c1ccccc1C2=O
InChIKey: ZDPSFZOJIPSGRF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 2696 nM (pChEMBL 5.570000171661377)
Descriptors: MW 360.46, ALogP 4.56, HBA 4, HBD 0, PSA 42.43, QED 0.45
Compound (SMILES): CC[N+](C)(CC)CCOc1cnc2c3c(cccc13)C(=O)c1ccccc1-2.[I-]
InChIKey: DCIJYMBEYUULKO-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 361.47, ALogP 4.31, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): C[N+](C)(C)CCOc1cnc2c3c(cccc13)C(=O)c1ccccc1-2.[I-]
InChIKey: HBIQZTMOTPPTQO-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 333.41, ALogP 3.53, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): O=C1c2ccccc2-c2ncc(OCCN3CCCCC3)c3cccc1c23
InChIKey: HODFYJBDWOPUQK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 358.44, ALogP 4.31, HBA 4, HBD 0, PSA 42.43, QED 0.55
Compound (SMILES): O=C1c2ccccc2-c2ncc(OCCN3CCCC3)c3cccc1c23
InChIKey: AXICBACTWUBGMF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 344.41, ALogP 3.92, HBA 4, HBD 0, PSA 42.43, QED 0.56
Compound (SMILES): CCN(CC)CCOc1cnc2c3c(cccc13)C(=O)c1ccccc1-2
InChIKey: MTEXBKFFTSVXID-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 1486 nM (pChEMBL 5.829999923706055)
Descriptors: MW 346.43, ALogP 4.17, HBA 4, HBD 0, PSA 42.43, QED 0.53
Compound (SMILES): CCN(CC)CCOc1ccc2c3c(nccc13)-c1ccccc1C2=O
InChIKey: CNPWXPJDNUFTRA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 3068 nM (pChEMBL 5.510000228881836)
Descriptors: MW 346.43, ALogP 4.17, HBA 4, HBD 0, PSA 42.43, QED 0.53
Compound (SMILES): C[N+]1(CCOc2cnc3c4c(cccc24)C(=O)c2ccccc2-3)CCCCC1.[I-]
InChIKey: YUWBCOWPDIHDCA-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 373.48, ALogP 4.46, HBA 3, HBD 0, PSA 39.19, QED 0.5
Compound (SMILES): C[N+]1(CCOc2cnc3c4c(cccc24)C(=O)c2ccccc2-3)CCCC1.[I-]
InChIKey: TYYDZMXFZUORGF-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 359.45, ALogP 4.07, HBA 3, HBD 0, PSA 39.19, QED 0.52
Compound (SMILES): CN(C)CCOc1cnc2c3c(cccc13)C(=O)c1ccccc1-2
InChIKey: YJUZOLKITOBRRR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 318.38, ALogP 3.39, HBA 4, HBD 0, PSA 42.43, QED 0.58
Compound (SMILES): O=C1c2ccccc2-c2nccc3c(OCCN4CCCCC4)ccc1c23
InChIKey: LZRZFBQWWOJNLQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 2208 nM (pChEMBL 5.659999847412109)
Descriptors: MW 358.44, ALogP 4.31, HBA 4, HBD 0, PSA 42.43, QED 0.55
Compound (SMILES): O=C1c2ccccc2-c2nccc3c(OCCCN4CCCCC4)ccc1c23
InChIKey: AQQCKOMUSAPZEU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 372.47, ALogP 4.7, HBA 4, HBD 0, PSA 42.43, QED 0.48
Compound (SMILES): CN1CCN(CCOc2ccc3c4c(nccc24)-c2ccccc2C3=O)CC1
InChIKey: NWDIJOHBBCBVAQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 2748 nM (pChEMBL 5.559999942779541)
Descriptors: MW 373.46, ALogP 3.07, HBA 5, HBD 0, PSA 45.67, QED 0.55
Compound (SMILES): CN1CCN(CCCOc2ccc3c4c(nccc24)-c2ccccc2C3=O)CC1
InChIKey: LOIVFJYITDDQIW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 5498 nM (pChEMBL 5.260000228881836)
Descriptors: MW 387.48, ALogP 3.46, HBA 5, HBD 0, PSA 45.67, QED 0.49
Compound (SMILES): CN(C)CCCNc1ccc2c3c(nccc13)-c1ccccc1C2=O
InChIKey: ZBMIZTIAZBZING-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 331.42, ALogP 3.81, HBA 4, HBD 1, PSA 45.23, QED 0.56
Compound (SMILES): COC(=O)Nc1ccc2cccc(CCNC(C)=O)c2c1
InChIKey: SHZBHGJUHWSBAF-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to human MT2 receptor
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 286.33, ALogP 2.7, HBA 3, HBD 2, PSA 67.43, QED 0.91
Compound (SMILES): COc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2C)cc1
InChIKey: NLRBAYYLDQCXTF-CUUWFGFTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 402.44, ALogP 0.62, HBA 7, HBD 4, PSA 108.61, QED 0.58
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2C)cc1
InChIKey: UPDFSGQSTNTEOK-HPAIXVDQSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr
Measurement: IC50 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 416.47, ALogP 1.01, HBA 7, HBD 4, PSA 108.61, QED 0.56
Compound (SMILES): COc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIKey: RJTVHYMNUOKZQZ-WHZJULEDSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr
Measurement: IC50 = 0.882 nM (pChEMBL 9.050000190734863)
Descriptors: MW 422.86, ALogP 0.97, HBA 7, HBD 4, PSA 108.61, QED 0.57
Compound (SMILES): COc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@@H]4O)ccc2Cl)cc1
InChIKey: RJTVHYMNUOKZQZ-SXYSDOLCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 422.86, ALogP 0.97, HBA 7, HBD 4, PSA 108.61, QED 0.57
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIKey: MCIACXAZCBVDEE-CUUWFGFTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr
Measurement: IC50 = 0.877 nM (pChEMBL 9.0600004196167)
Descriptors: MW 436.89, ALogP 1.36, HBA 7, HBD 4, PSA 108.61, QED 0.54
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@@H]4O)ccc2Cl)cc1
InChIKey: MCIACXAZCBVDEE-YFNVTMOMSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of methyl alpha-D-glucopyranoside uptake after 1 hr
Measurement: IC50 = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 436.89, ALogP 1.36, HBA 7, HBD 4, PSA 108.61, QED 0.54
Compound (SMILES): CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4ccccc4[nH]3)c(C)c2c1
InChIKey: AIMYRLXVAOYQLA-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in expressed in HEK293 cells assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation after 5 mins by FLIPR assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 423.54, ALogP 5.24, HBA 5, HBD 2, PSA 80.15, QED 0.41
Compound (SMILES): Cc1ccc(C(NC(=O)c2ccccc2O)C(=O)Nc2c(C)cccc2C)s1
InChIKey: AHTURLVFIJHCLS-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33766
Assay: Antagonist activity at mouse FPR1 expressed in HEK293 cells assessed as inhibition of fMLFF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.5, ALogP 4.49, HBA 4, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: UMYJKAPQXPVTEH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor
Measurement: Ki = 8.472 nM (pChEMBL 8.069999694824219)
Descriptors: MW 507.99, ALogP 5.22, HBA 7, HBD 1, PSA 90, QED 0.32
Compound (SMILES): CC(C)=CCc1c(-c2ccc(O)c3c2OC(C)(C)C=C3)oc2cc(O)cc(O)c2c1=O
InChIKey: DBUNRZUFILGKHP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage into amyloid beta after 60 mins using Rh-EVNLDAEFK-Quencher as a substrate by FRET assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.5
Compound (SMILES): CC(C)=CC1Oc2cc(O)ccc2-c2oc3c4c(cc(O)c3c(=O)c21)OC(C)(C)C=C4
InChIKey: GDQXJMLXEYSICD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 418.45, ALogP 5.46, HBA 6, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): CC1(C)C=Cc2c(cc(O)c3c(=O)c4c(oc23)-c2ccc(O)cc2OC(C(C)(C)O)C4)O1
InChIKey: BKIVBOLDWRIFMA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 436.46, ALogP 4.13, HBA 7, HBD 3, PSA 109.36, QED 0.53
Compound (SMILES): CC(C)C1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O
InChIKey: HXVAXOYPIPUCRY-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Antagonist activity at FP receptor in human U2OS cells expressing Gqi5 assessed as inhibition of PGE2-induced response after 48 hrs by FLIPR assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.39, ALogP 3.31, HBA 4, HBD 2, PSA 88.26, QED 0.75
Compound (SMILES): N[C@@H](Cc1nc(-c2ccc(O)cn2)no1)C(=O)Nc1ccccc1C(=O)O
InChIKey: SUZYQPPULFNIMP-NSHDSACASA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 < 52 nM (pChEMBL 7.283999919891357)
Descriptors: MW 369.34, ALogP 1.04, HBA 8, HBD 4, PSA 164.46, QED 0.5
Compound (SMILES): N[C@H](Cc1nc(-c2ccc(O)cn2)no1)C(=O)Nc1ccccc1C(=O)O
InChIKey: SUZYQPPULFNIMP-LLVKDONJSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 369.34, ALogP 1.04, HBA 8, HBD 4, PSA 164.46, QED 0.5
Compound (SMILES): CC(c1nc(-c2ccc(O)cn2)no1)[C@H](N)C(=O)Nc1ccccc1C(=O)O
InChIKey: MGLMSEUXSHEFGP-RJSPSEDBSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 383.36, ALogP 1.6, HBA 8, HBD 4, PSA 164.46, QED 0.49
Compound (SMILES): N[C@@H](Cc1nc(-c2ccc(O)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1
InChIKey: BHNQCBPLZXKWKH-NSHDSACASA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 373.37, ALogP 0.74, HBA 8, HBD 4, PSA 164.46, QED 0.57
Compound (SMILES): C[C@@H]1CCC(C(=O)O)=C(NC(=O)[C@@H](N)Cc2nc(-c3ccc(O)cn3)no2)C1
InChIKey: AZRYCCXGUQHARW-SKDRFNHKSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 387.4, ALogP 0.98, HBA 8, HBD 4, PSA 164.46, QED 0.57
Compound (SMILES): CC1CCC(NC(=O)[C@@H](N)Cc2nc(-c3ccc(O)cn3)no2)=C(C(=O)O)C1
InChIKey: VCTNNWHIGASZOC-ACGXKRRESA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 387.4, ALogP 0.98, HBA 8, HBD 4, PSA 164.46, QED 0.57
Compound (SMILES): C[C@@H]1CCC(C(=O)O)=C(NC(=O)[C@@H](N)Cc2nc(-c3ccc(F)cn3)no2)C1
InChIKey: CDYGJIFOATYSNF-SKDRFNHKSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 389.39, ALogP 1.42, HBA 7, HBD 3, PSA 144.23, QED 0.67
Compound (SMILES): C[C@@H]1CCC(C(=O)O)=C(NC(=O)CCc2nc(-c3ccc(F)cn3)no2)C1
InChIKey: GNKKOVWBDGNXFC-SNVBAGLBSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 374.37, ALogP 2.48, HBA 6, HBD 2, PSA 118.21, QED 0.8
Compound (SMILES): c1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: CZWQBSKNHUVZLI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to muscarinic M3 receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 239.32, ALogP 1.76, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): c1ccc(CCc2ncc3c(n2)CCNCC3)cc1
InChIKey: JLTBMCJFVPUFML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in Swiss mouse 3T3 cells with low expression increase of fluorescence based calcium mobilization by FLIPR assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 253.35, ALogP 1.95, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): Fc1ccccc1Cc1ncc2c(n1)CCNCC2
InChIKey: OTJZRXCGFRLZJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in CHO-K1 cells assessed as increase of fluorescence based calcium mobilization by FLIPR assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 257.31, ALogP 1.89, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Fc1cccc(Cc2ncc3c(n2)CCNCC3)c1
InChIKey: RYMIXTOJLWVGIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in CHO-K1 cells assessed as increase of fluorescence based calcium mobilization by FLIPR assay
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 257.31, ALogP 1.89, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Fc1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: OHSAUYCSHKOYKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]meselurgine from human 5HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 257.31, ALogP 1.89, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Cc1ccccc1Cc1ncc2c(n1)CCNCC2
InChIKey: DICIIRRAADPBNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in CHO-K1 cells assessed as increase of fluorescence based calcium mobilization by FLIPR assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 253.35, ALogP 2.06, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Cc1cccc(Cc2ncc3c(n2)CCNCC3)c1
InChIKey: YJSHACXMERNKPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]meselurgine from human 5HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 253.35, ALogP 2.06, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Cc1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: DKUNOOHPVPVBLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in CHO-K1 cells assessed as increase of fluorescence based calcium mobilization by FLIPR assay
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 253.35, ALogP 2.06, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Clc1ccccc1Cc1ncc2c(n1)CCNCC2
InChIKey: MZFWITNMUUIKAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]meselurgine from human 5HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 273.77, ALogP 2.41, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): Clc1cccc(Cc2ncc3c(n2)CCNCC3)c1
InChIKey: QBQLRABAJGBGHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]meselurgine from human 5HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 273.77, ALogP 2.41, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): Clc1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: VPLOPEPZQDRJCE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in CHO-K1 cells assessed as increase of fluorescence based calcium mobilization by FLIPR assay
Measurement: EC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 273.77, ALogP 2.41, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): FC(F)(F)c1cccc(Cc2ncc3c(n2)CCNCC3)c1
InChIKey: VSAKTLIDVOIELQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in CHO-K1 cells assessed as increase of fluorescence based calcium mobilization by FLIPR assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 307.32, ALogP 2.77, HBA 3, HBD 1, PSA 37.81, QED 0.93
Compound (SMILES): O=C1Nc2ccc(Oc3ccc4c(c3)C(=O)C(=O)N4)cc2C1=O
InChIKey: CSWRPDRRIWFDDK-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 308.25, ALogP 1.75, HBA 5, HBD 2, PSA 101.57, QED 0.82
Compound (SMILES): O=C1Nc2ccc(Cc3ccc4c(c3)C(=O)C(=O)N4)cc2C1=O
InChIKey: ZWPNSXUXJWRFIZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 306.28, ALogP 1.55, HBA 4, HBD 2, PSA 92.34, QED 0.82
Compound (SMILES): Cc1cc(C)c(CN2C(=O)C(=O)c3ccccc32)cc1CN1C(=O)C(=O)c2ccccc21
InChIKey: FQATUPWMNDORML-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 424.46, ALogP 3.76, HBA 4, HBD 0, PSA 74.76, QED 0.6
Compound (SMILES): O=C1C(=O)N(CN2C(=O)C(=O)c3ccccc32)c2ccccc21
InChIKey: WVFIRDDDXBDNJI-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 306.28, ALogP 1.4, HBA 4, HBD 0, PSA 74.76, QED 0.79
Compound (SMILES): CC(=O)/C=C1/C(=O)Nc2cccc(Cl)c21
InChIKey: GMPLJVLJHVOIEU-FNORWQNLSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 221.64, ALogP 2.26, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): CC(=O)/C=C1/C(=O)Nc2ccc(Cl)cc21
InChIKey: NGBDRYCUEWUGNM-RUDMXATFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 221.64, ALogP 2.26, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): CC(=O)/C=C1/C(=O)Nc2cc(F)ccc21
InChIKey: DDCYETLSUPMGES-RUDMXATFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 205.19, ALogP 1.75, HBA 2, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): CC(=O)/C=C1/C(=O)Nc2cc(OC(F)(F)F)ccc21
InChIKey: MGWOSFBTSQTSCX-RUDMXATFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 271.19, ALogP 2.51, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CC(=O)/C=C1/C(=O)Nc2c(Cl)cccc21
InChIKey: MGWFFXRMYNAMJD-VMPITWQZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 221.64, ALogP 2.26, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): O=C1Nc2cccc(Cl)c2/C1=C\C(=O)c1ccccn1
InChIKey: NQDZTCIGZPMSPC-CMDGGOBGSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 284.7, ALogP 2.95, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C1Nc2cccc(Cl)c2/C1=C\C(=O)c1cccnc1
InChIKey: PSPJWKKTYQVHMA-JXMROGBWSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 284.7, ALogP 2.95, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C1Nc2cccc(Cl)c2/C1=C\C(=O)c1ccncc1
InChIKey: MYPYOCSCDCHRBU-CSKARUKUSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 284.7, ALogP 2.95, HBA 3, HBD 1, PSA 59.06, QED 0.68