lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(O)cc2)c2ccccc2c1=O
InChIKey: UJMUXUJLIHKBEA-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 349.43, ALogP 2.79, HBA 5, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): CCOc1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1
InChIKey: URSKGEZFWCRYMD-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 377.49, ALogP 3.48, HBA 5, HBD 0, PSA 47.36, QED 0.66
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(F)cc2)c2ccccc2c1=O
InChIKey: DCGYGKIBQOAKTB-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki > 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 351.43, ALogP 3.22, HBA 4, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): Cc1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1
InChIKey: HTHMMDLGLVQHEM-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 347.46, ALogP 3.39, HBA 4, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(C(C)(C)C)cc2)c2ccccc2c1=O
InChIKey: DXZJJDOMGLPHDI-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.54, ALogP 4.38, HBA 4, HBD 0, PSA 38.13, QED 0.66
Compound (SMILES): COC(=O)c1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1
InChIKey: SHXAAVWRLZPGKQ-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.47, ALogP 2.87, HBA 6, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(C(=O)O)cc2)c2ccccc2c1=O
InChIKey: AIQKTJZHRRQKTE-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 377.44, ALogP 2.78, HBA 5, HBD 1, PSA 75.43, QED 0.74
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2cccc(F)c2)c2ccccc2c1=O
InChIKey: CJMVJEMHSLDPMO-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.43, ALogP 3.22, HBA 4, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2cccc(Cl)c2)c2ccccc2c1=O
InChIKey: YEFYNZHDZSJWCN-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
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): CN1CCC(Cn2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)C1
InChIKey: OIZYYUJMNZAXNN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki > 398.11 nM (pChEMBL 6.400000095367432)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
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-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 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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
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: Binding affinity to JNK1 in presence of peptide JIP1
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at P2Y6 receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
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 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 production after 30 mins by scintillation proximity assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
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 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 = 23 nM (pChEMBL 7.639999866485596)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 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 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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 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 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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma scintillation counting
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 711.79, ALogP 1.7, HBA 15, HBD 4, PSA 227.3, QED 0.09
Compound (SMILES): COC(=O)Nc1ccc2cccc(CCNC(C)=O)c2c1
InChIKey: SHZBHGJUHWSBAF-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Binding affinity to human low affinity melatonin (MT3) site of quinone reductase 2
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 286.33, ALogP 2.7, HBA 3, HBD 2, PSA 67.43, QED 0.91
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), Rattus norvegicus
UniProt: P53792
Assay: Inhibition of rat SGLT2
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
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: Displacement of [3H]fMLF from human FPR1 expressed in CHO cells by scintillation counting
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
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), 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 = 1584.89 nM (pChEMBL 5.800000190734863)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 932 nM (pChEMBL 6.03000020980835)
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: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6his/TEV-fused GST tagged SARS-CoV-2 MPro (1 to 306 residues) expressed in Escherichia coli RIL cells using 5-FAM-AVLQSGFR-Lys-(Dabcyl)-K-amide as substrate assessed as substrate cleavage preincubated for 30 mins followed by substrate addition and measured every 30 sec for 60 cycles by FRET based assay
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.5
Compound (SMILES): CC(C)C1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O
InChIKey: HXVAXOYPIPUCRY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity against human EP2 receptor expressed in CHO-K1 cells assessed as inhibition of cAMP production after 4 hrs by FRET signal in LANCE 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): c1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: CZWQBSKNHUVZLI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to muscarinic M4 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): Fc1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: OHSAUYCSHKOYKC-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 = 610 nM (pChEMBL 6.210000038146973)
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 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 = 1200 nM (pChEMBL 5.920000076293945)
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 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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 253.35, ALogP 2.06, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Clc1cccc(Cc2ncc3c(n2)CCNCC3)c1
InChIKey: QBQLRABAJGBGHY-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 = 180 nM (pChEMBL 6.75)
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: Displacement of [3H]meselurgine from human 5HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 307.32, ALogP 2.77, HBA 3, HBD 1, PSA 37.81, QED 0.93
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 Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
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 Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 205.19, ALogP 1.75, HBA 2, HBD 1, PSA 46.17, QED 0.71
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: IC50 = 900 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)c1ccccc1
InChIKey: OESOKCNFLBVONS-PKNBQFBNSA-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 283.71, ALogP 3.56, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=C1Nc2cccc(Cl)c2/C1=C\C(=O)c1ccc(Cl)cc1
InChIKey: ZUSQNUFEMYXUOO-DHZHZOJOSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Non-competitive inhibition of recombinant human TG2 V224 mutant deamidation activity using Cbz-Gln-Gly as substrate preincubated for 30 mins followed by substrate addition by GDH-coupled assay in presence of 5 mM Ca2+
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 318.16, ALogP 4.21, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)/C=C1/C(=O)Nc2cccc(Cl)c21
InChIKey: ULAXMAMZNHGQMV-PKNBQFBNSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Non-competitive inhibition of recombinant human TG2 V224 mutant deamidation activity using Cbz-Gln-Gly as substrate preincubated for 30 mins followed by substrate addition by GDH-coupled assay in presence of 5 mM Ca2+
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 313.74, ALogP 3.57, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): CN1C(=O)/C(=C/C(=O)c2cccnc2)c2c(Cl)cccc21
InChIKey: UMAYJRZPQAAORG-DHZHZOJOSA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.73, ALogP 2.98, HBA 3, HBD 0, PSA 50.27, QED 0.63
Compound (SMILES): O=C(/C=C1/C(=O)N(c2ccccc2)c2cccc(Cl)c21)c1cccnc1
InChIKey: MAXLUMXHDRQNGJ-FOWTUZBSSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Non-competitive inhibition of recombinant human TG2 V224 mutant deamidation activity using Cbz-Gln-Gly as substrate preincubated for 30 mins followed by substrate addition by GDH-coupled assay in presence of 5 mM Ca2+
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 360.8, ALogP 4.68, HBA 3, HBD 0, PSA 50.27, QED 0.5
Compound (SMILES): O=C(/C=C1/C(=O)N(Cc2ccccc2)c2cccc(Cl)c21)c1cccnc1
InChIKey: HTIHGGHVJANECN-SFQUDFHCSA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 374.83, ALogP 4.55, HBA 3, HBD 0, PSA 50.27, QED 0.5
Compound (SMILES): O=C1Nc2ccccc2/C1=C\C(=O)c1cccnc1
InChIKey: DPVXFHPWUBDVMN-XYOKQWHBSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 250.26, ALogP 2.3, HBA 3, HBD 1, PSA 59.06, QED 0.66
Compound (SMILES): O=C1Nc2cccc(Br)c2/C1=C\C(=O)c1cccnc1
InChIKey: GGFKPYBOYPQZEI-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 329.15, ALogP 3.06, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C\C(=O)c1cccnc1
InChIKey: SMTHKUIIZITEFW-KPKJPENVSA-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 329.15, ALogP 3.06, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C1Nc2cc(Cl)ccc2/C1=C\C(=O)c1cccnc1
InChIKey: VZMWBURMKWVEHU-KPKJPENVSA-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 284.7, ALogP 2.95, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(C3CC3)nnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: BDDIHNANOYWTHE-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 548.6, ALogP 4.14, HBA 7, HBD 2, PSA 113.73, QED 0.4
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)cnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: BMFHNHUWMVEAMQ-IIBYNOLFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 589.57, ALogP 4.97, HBA 6, HBD 2, PSA 100.84, QED 0.33
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2ccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: MOCVBJOZHOAQQH-OXQOHEQNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 507.55, ALogP 3.86, HBA 6, HBD 2, PSA 100.84, QED 0.44
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2cc(CC(F)(F)F)nc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: LEZDWRNJGFRDJB-IIBYNOLFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 589.57, ALogP 4.97, HBA 6, HBD 2, PSA 100.84, QED 0.33
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2cc(CO)nc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: PWKAMDVVLHKJMA-IIBYNOLFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 537.57, ALogP 3.36, HBA 7, HBD 3, PSA 121.07, QED 0.37
Compound (SMILES): Cc1cn2c(n1)[C@H](NC(=O)N1CCC(n3c(=O)[nH]c4ncccc43)CC1)CC[C@@H](c1cccc(F)c1F)C2
InChIKey: GSTBSGVMJQJSEC-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 521.57, ALogP 4.17, HBA 6, HBD 2, PSA 100.84, QED 0.42
Compound (SMILES): Cc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: VDDUJICDCVRXSR-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 521.57, ALogP 4.17, HBA 6, HBD 2, PSA 100.84, QED 0.42
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CO)cnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: SOKXKOCJIVAZNC-IIBYNOLFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 537.57, ALogP 3.36, HBA 7, HBD 3, PSA 121.07, QED 0.37
Compound (SMILES): CNCCc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: PQPXBDNOQMKDCE-WZONZLPQSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 564.64, ALogP 3.63, HBA 7, HBD 3, PSA 112.87, QED 0.33
Compound (SMILES): CN(C)C(=O)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: KCZVCEFNXVMBEO-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 578.62, ALogP 3.57, HBA 7, HBD 2, PSA 121.15, QED 0.38
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(-c3ccccc3)cnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: NJQBSNQWAUTQIA-PXDATVDWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 583.64, ALogP 5.53, HBA 6, HBD 2, PSA 100.84, QED 0.29
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(-c3nccs3)cnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: UCMJAAYLOOVQGB-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 590.66, ALogP 4.99, HBA 8, HBD 2, PSA 113.73, QED 0.31
Compound (SMILES): CC(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: QFXXYEKLOZNNSU-XMSQKQJNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 549.63, ALogP 4.99, HBA 6, HBD 2, PSA 100.84, QED 0.37
Compound (SMILES): CCNCc1ccc(-c2ccc3ncnc(NCC(C)(C)C)c3c2)o1
InChIKey: BIDTZRBRWDXWHU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of Clk1 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 6164 nM (pChEMBL 5.210000038146973)
Descriptors: MW 338.46, ALogP 4.46, HBA 5, HBD 2, PSA 62.98, QED 0.69
Compound (SMILES): CO[C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: LFFCWNLZHCJIOX-SNVDMVNESA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase after 30 mins by glucose-oxidase method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 269.34, ALogP -2.93, HBA 6, HBD 5, PSA 110.38, QED 0.33
Compound (SMILES): CCO[C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: ZWQGJSIJKDNYNJ-DUCSVCKVSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase after 30 mins by glucose-oxidase method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 283.37, ALogP -2.54, HBA 6, HBD 5, PSA 110.38, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCO[C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: YATZMPAPKBNKEY-DTFRTGKBSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase after 30 mins by glucose-oxidase method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 437.66, ALogP 1.75, HBA 6, HBD 5, PSA 110.38, QED 0.17
Compound (SMILES): F[B-](F)(F)F.OC[C@H](OCc1ccccc1)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: YVENXOIJVKDSMY-DOKKJCRISA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase after 30 mins by glucose-oxidase method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 345.44, ALogP -1.36, HBA 6, HBD 5, PSA 110.38, QED 0.37
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1
InChIKey: IIBLNMYMPDUKOQ-HKDUHGGJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 482.97, ALogP 2.79, HBA 6, HBD 3, PSA 107.69, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(NC2CC2)n1)c1ccc(-n2cccn2)cc1
InChIKey: PRUCBZGVKSTGBL-FPHUIIFBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 510.62, ALogP 2.17, HBA 9, HBD 4, PSA 132.61, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: STMMWXRQAOVQNP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 492.55, ALogP 2.32, HBA 8, HBD 3, PSA 140.26, QED 0.26
Compound (SMILES): CN(C(=O)CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)c1ccc(OC(F)(F)F)cc1
InChIKey: CLXRDURJLYSMHZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 560.55, ALogP 3.24, HBA 8, HBD 2, PSA 131.47, QED 0.26
Compound (SMILES): CN(C)c1ccc(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)cc1
InChIKey: RCSWIFOOANTXTQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.63, ALogP 2.68, HBA 8, HBD 2, PSA 116.25, QED 0.33
Compound (SMILES): CN(C)c1ccc(C(=O)CCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: WBIKMXRYXWFRCE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 504.61, ALogP 3.01, HBA 8, HBD 2, PSA 122.24, QED 0.21
Compound (SMILES): COc1ccc(C(=O)NCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: MASDJPGVHCTFLM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 492.55, ALogP 1.72, HBA 8, HBD 3, PSA 140.26, QED 0.26
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: OICBVOJTVMMIHN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 505.59, ALogP 1.78, HBA 8, HBD 3, PSA 134.27, QED 0.25
Compound (SMILES): O=C(NCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)c1ccc(OC(F)(F)F)cc1
InChIKey: JNMYIRAUFFFDQS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 546.52, ALogP 2.61, HBA 8, HBD 3, PSA 140.26, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)NCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)c(C)c1
InChIKey: KLRCKSDGEDNMNL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 490.58, ALogP 2.33, HBA 7, HBD 3, PSA 131.03, QED 0.28
Compound (SMILES): O=C(NCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)C1CCCCC1
InChIKey: UKBSDNIYHDAZDN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 468.57, ALogP 1.98, HBA 7, HBD 3, PSA 131.03, QED 0.29
Compound (SMILES): CCCC(C)(C)C(=O)NCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1
InChIKey: NVZOQOOLHGCJGV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 470.59, ALogP 2.23, HBA 7, HBD 3, PSA 131.03, QED 0.26