lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1Nc2cn([C@H]3CN4CCC3CC4)c(=O)c3cccc1c23
InChIKey: UCBSZTBOXRRYMN-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 310.4, ALogP 2.44, HBA 5, HBD 1, PSA 40.51, QED 0.92
Compound (SMILES): CCN1Nc2cn([C@@H]3CN4CCC3CC4)c(=O)c3cccc1c23
InChIKey: UCBSZTBOXRRYMN-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 310.4, ALogP 2.44, HBA 5, HBD 1, PSA 40.51, QED 0.92
Compound (SMILES): CC(C)N1Nc2cn([C@H]3CN4CCC3CC4)c(=O)c3cccc1c23
InChIKey: WTASBJPDMWMMEL-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 324.43, ALogP 2.82, HBA 5, HBD 1, PSA 40.51, QED 0.92
Compound (SMILES): CC(C)N1Nc2cn([C@@H]3CN4CCC3CC4)c(=O)c3cccc1c23
InChIKey: WTASBJPDMWMMEL-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 324.43, ALogP 2.82, HBA 5, HBD 1, PSA 40.51, QED 0.92
Compound (SMILES): CC(C)CN1Nc2cn([C@@H]3CN4CCC3CC4)c(=O)c3cccc1c23
InChIKey: HPMOOCNWTGBYIG-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 338.46, ALogP 3.07, HBA 5, HBD 1, PSA 40.51, QED 0.93
Compound (SMILES): O=c1c2cccc3c2c(cn1[C@H]1CN2CCC1CC2)NN3Cc1ccccc1
InChIKey: NJXILISOPRFRLR-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 372.47, ALogP 3.62, HBA 5, HBD 1, PSA 40.51, QED 0.76
Compound (SMILES): O=c1c2cccc3c2c(cn1[C@H]1CN2CCC1CC2)NN3c1ccc(F)cc1
InChIKey: YKQUIJWABGQLEP-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 376.44, ALogP 3.89, HBA 5, HBD 1, PSA 40.51, QED 0.74
Compound (SMILES): O=c1c2cccc3c2c(cn1[C@@H]1CN2CCC1CC2)NN3c1ccc(F)cc1
InChIKey: YKQUIJWABGQLEP-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 376.44, ALogP 3.89, HBA 5, HBD 1, PSA 40.51, QED 0.74
Compound (SMILES): CN1CC2CCCC1CC(N1Cc3cn(C)c4cccc(c34)C1=O)C2
InChIKey: LNCMYWGGZAEHIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 337.47, ALogP 3.4, HBA 3, HBD 0, PSA 28.48, QED 0.8
Compound (SMILES): O=c1c2cccc3c2c(cn1[C@H]1CN2CCC1CC2)NN3c1ccc(Cl)cc1
InChIKey: NXSYJBVNYHBHHG-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 392.89, ALogP 4.4, HBA 5, HBD 1, PSA 40.51, QED 0.7
Compound (SMILES): COc1ccc(N2Nc3cn([C@H]4CN5CCC4CC5)c(=O)c4cccc2c34)cc1
InChIKey: GTOVOFHFJNASEM-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 388.47, ALogP 3.76, HBA 6, HBD 1, PSA 49.74, QED 0.74
Compound (SMILES): O=c1c2cc(Br)cc3c2c(cn1[C@H]1CN2CCC1CC2)NN3
InChIKey: PBZWPISSKGJWPR-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 361.24, ALogP 2.78, HBA 5, HBD 2, PSA 49.3, QED 0.82
Compound (SMILES): CN1Nc2cn(C3CC4CCCC(C3)N4C)c(=O)c3cccc1c23
InChIKey: BZPUAHCKXAJNIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 324.43, ALogP 2.97, HBA 5, HBD 1, PSA 40.51, QED 0.88
Compound (SMILES): O=C1c2cccc3[nH]nc(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: WHLXDRXTKZLGFK-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 296.37, ALogP 1.66, HBA 3, HBD 1, PSA 52.23, QED 0.87
Compound (SMILES): Cn1nc2c3c(cccc31)C(=O)N([C@@H]1CN3CCC1CC3)CC2
InChIKey: GDMKKRJGHYVUND-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 310.4, ALogP 1.67, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): CCn1nc2c3c(cccc31)C(=O)N([C@@H]1CN3CCC1CC3)CC2
InChIKey: USMXSRUHBDFPEM-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 324.43, ALogP 2.15, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): CC(C)n1nc2c3c(cccc31)C(=O)N([C@@H]1CN3CCC1CC3)CC2
InChIKey: ZAHAKXSHZSSPOF-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 338.46, ALogP 2.71, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): O=C1c2cccc3c2c(nn3Cc2ccccc2)CCN1[C@@H]1CN2CCC1CC2
InChIKey: MEYSSICNMCKUSB-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 386.5, ALogP 3.18, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): O=C1c2cccc3[nH]nc(c23)CCN1[C@H]1CN2CCC1CC2
InChIKey: WHLXDRXTKZLGFK-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 296.37, ALogP 1.66, HBA 3, HBD 1, PSA 52.23, QED 0.87
Compound (SMILES): Cn1cc2c3c(cccc31)C(=O)N([C@@H]1CN3CCC1CC3)CC2
InChIKey: IANJVKHDSMUIRT-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 309.41, ALogP 2.27, HBA 3, HBD 0, PSA 28.48, QED 0.81
Compound (SMILES): O=C1c2cccc3c2c(cn3Cc2ccccc2)CCN1[C@@H]1CN2CCC1CC2
InChIKey: RBGMTAOTVOHILH-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 385.51, ALogP 3.78, HBA 3, HBD 0, PSA 28.48, QED 0.69
Compound (SMILES): O=C1c2cccc3[nH]cc(c23)CCN1[C@H]1CN2CCC1CC2
InChIKey: WHVZPNITVJSAMC-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 295.39, ALogP 2.26, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): Cn1cc2c3c(cccc31)C(=O)N([C@H]1CN3CCC1CC3)CC2
InChIKey: IANJVKHDSMUIRT-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 309.41, ALogP 2.27, HBA 3, HBD 0, PSA 28.48, QED 0.81
Compound (SMILES): O=C1c2cccc3c2c(cn3Cc2ccccc2)CCN1[C@H]1CN2CCC1CC2
InChIKey: RBGMTAOTVOHILH-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 385.51, ALogP 3.78, HBA 3, HBD 0, PSA 28.48, QED 0.69
Compound (SMILES): CN1C2CCCC1CC(N1CCc3cn(C)c4cccc(c34)C1=O)C2
InChIKey: LSNUXVIISZOERE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 337.47, ALogP 3.19, HBA 3, HBD 0, PSA 28.48, QED 0.8
Compound (SMILES): CN1Nc2cn(C3CC4CCC(C3)N4C)c(=O)c3cccc1c23
InChIKey: JTKYQKMRKDHHPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 310.4, ALogP 2.58, HBA 5, HBD 1, PSA 40.51, QED 0.88
Compound (SMILES): O=C1c2cccc3c2c(cn3S(=O)(=O)c2ccccc2)CCN1[C@@H]1CN2CCC1CC2
InChIKey: IQMIOVIDFWQLDA-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 435.55, ALogP 2.97, HBA 5, HBD 0, PSA 62.62, QED 0.63
Compound (SMILES): O=C(NCc1c(-c2ncco2)n(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccn(Cc2ccccc2)c(=O)c1
InChIKey: CDEQUNLOBIAUNN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 563.01, ALogP 5.44, HBA 7, HBD 1, PSA 99.13, QED 0.28
Compound (SMILES): O=C(NCc1c(-c2ncco2)n(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccnc(N2CCOCC2)c1
InChIKey: JJLLJTOKPYBCEQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 542, ALogP 4.46, HBA 8, HBD 1, PSA 102.49, QED 0.34
Compound (SMILES): O=C(NCc1c(-c2ncco2)n(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CCOCC2)nc1
InChIKey: YSSGKXGRTUZILS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 542, ALogP 4.46, HBA 8, HBD 1, PSA 102.49, QED 0.34
Compound (SMILES): NC(=O)c1ccc(C(=O)NCc2c(-c3ncco3)n(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIKey: NGBVKCDNKUEFEZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 498.93, ALogP 4.33, HBA 6, HBD 2, PSA 120.22, QED 0.36
Compound (SMILES): COC(=O)c1ccc(C(=O)NCc2c(-c3ncco3)n(-c3ccccc3)c3cc(Cl)ccc3c2=O)cn1
InChIKey: OAWBXOLXVAGTAG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 514.93, ALogP 4.41, HBA 8, HBD 1, PSA 116.32, QED 0.33
Compound (SMILES): O=C(NCc1c(-c2ncco2)n(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(Cl)nc1
InChIKey: FIJDRELGRVSEKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 491.33, ALogP 5.28, HBA 6, HBD 1, PSA 90.02, QED 0.34
Compound (SMILES): O=C(NCc1c(-c2ncco2)n(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CCCCC2)nc1
InChIKey: MPENHOGBGNUSQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 540.02, ALogP 5.61, HBA 7, HBD 1, PSA 93.26, QED 0.3
Compound (SMILES): O=C(NCc1c(-c2ncco2)n(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc2c(c1)OCO2
InChIKey: BIUBQPUFIHTSAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.91, ALogP 4.96, HBA 7, HBD 1, PSA 95.59, QED 0.37
Compound (SMILES): O=C(NCc1c(-c2ncco2)n(-c2ccccc2)c2ncccc2c1=O)c1ccn(Cc2ccccc2)c(=O)c1
InChIKey: FFKRIGXXGICRFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 529.56, ALogP 4.18, HBA 8, HBD 1, PSA 112.02, QED 0.33
Compound (SMILES): O=C(NCc1c(-c2ncco2)n(-c2ccccc2)c2ncccc2c1=O)c1ccc(N2CCOCC2)nc1
InChIKey: HPSQRKKBPYPIRA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 508.54, ALogP 3.2, HBA 9, HBD 1, PSA 115.38, QED 0.37
Compound (SMILES): Cn1cc(C(=O)NCc2c(-c3ncco3)n(-c3ccccc3)c3ncccc3c2=O)cn1
InChIKey: YXWXHCNPFBTTRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 426.44, ALogP 2.7, HBA 8, HBD 1, PSA 107.84, QED 0.46
Compound (SMILES): O=C(NCc1c(-c2ncco2)n(-c2ccccc2)c2ncccc2c1=O)c1ccc(N2CCC(CO)CC2)nc1
InChIKey: OKDGRBUIXURZHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 536.59, ALogP 3.57, HBA 9, HBD 2, PSA 126.38, QED 0.32
Compound (SMILES): CN(C)C(=O)c1c(CNC(=O)c2ccc(N3CCOCC3)nc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: KMQXOXUYRXBJLN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 546.03, ALogP 3.51, HBA 7, HBD 1, PSA 96.77, QED 0.4
Compound (SMILES): CN(C)C(=O)c1c(CNC(=O)c2cnc(N3CCOCC3)s2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: ABDYAMAMXLPOKL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 552.06, ALogP 3.57, HBA 8, HBD 1, PSA 96.77, QED 0.39
Compound (SMILES): COc1ccc(C(=O)NCc2c(C(=O)N(C)C)n(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIKey: SOYDQBOAJIBMMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 489.96, ALogP 4.28, HBA 5, HBD 1, PSA 80.64, QED 0.44
Compound (SMILES): CN(C)C(=O)c1c(CNC(=O)c2ccc3ncsc3c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: QXJQWNGGHJJIHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 517.01, ALogP 4.89, HBA 6, HBD 1, PSA 84.3, QED 0.36
Compound (SMILES): CN(C)C(=O)c1c(CNC(=O)c2ccc(N3CCOCC3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: JNZBVEKAWMOQOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 545.04, ALogP 4.11, HBA 6, HBD 1, PSA 83.88, QED 0.39
Compound (SMILES): CN(C)C(=O)c1c(CNC(=O)c2ccc(-c3cnco3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: MDIOHHNNFBWFJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 526.98, ALogP 4.93, HBA 6, HBD 1, PSA 97.44, QED 0.34
Compound (SMILES): CN(C)C(=O)c1c(CNC(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: HCSIHVKWOPLYDN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 538.03, ALogP 3.68, HBA 6, HBD 1, PSA 105.55, QED 0.4
Compound (SMILES): CN(C)C(=O)c1c(CNC(=O)c2ccc(F)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: XOENIUJSRSAUGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 477.92, ALogP 4.42, HBA 4, HBD 1, PSA 71.41, QED 0.46
Compound (SMILES): CN(C)C(=O)c1c(CNC(=O)c2ccc3c(c2)OCCO3)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: PYCIWADBYYVTRX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 517.97, ALogP 4.05, HBA 6, HBD 1, PSA 89.87, QED 0.43
Compound (SMILES): CN(C)C(=O)c1c(CNC(=O)c2ccn(Cc3ccccc3)c(=O)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: NWMWAQZCJPXOKU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 567.05, ALogP 4.49, HBA 6, HBD 1, PSA 93.41, QED 0.31
Compound (SMILES): CN(C)C(=O)c1c(CNC(=O)c2cnn(C)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: RDOSKPGNELVQKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 463.93, ALogP 3.01, HBA 6, HBD 1, PSA 89.23, QED 0.49
Compound (SMILES): CN(C)C(=O)c1c(CNC(=O)c2ccc(N3CCC(CO)CC3)nc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: DHHFEHIMYPPHRW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 574.08, ALogP 3.88, HBA 7, HBD 2, PSA 107.77, QED 0.35
Compound (SMILES): CN(C)C(=O)c1c(CNC(=O)c2ccc(N3CCC(CCO)CC3)nc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: NLAJFDSTHLRSIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 588.11, ALogP 4.27, HBA 7, HBD 2, PSA 107.77, QED 0.32
Compound (SMILES): CN(C)C(=O)c1c(CNC(=O)c2cnc(N3CCC(CO)CC3)s2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: CXXSALSVIWXYEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 580.11, ALogP 3.94, HBA 8, HBD 2, PSA 107.77, QED 0.34
Compound (SMILES): CN(C)C(=O)c1c(CNC(=O)c2cnc(N3CCC(CCO)CC3)s2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: LSLDLYOXLRAEOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 594.14, ALogP 4.33, HBA 8, HBD 2, PSA 107.77, QED 0.31
Compound (SMILES): CN(C)C(=O)c1c(CNC(=O)c2ccc(N3CCCCC3)nc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: FAYYTRHMLFMCOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 544.06, ALogP 4.66, HBA 6, HBD 1, PSA 87.54, QED 0.38
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccn(Cc2ccccc2)c(=O)c1
InChIKey: QPPKZICQXCRTQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 495.97, ALogP 4.78, HBA 5, HBD 1, PSA 73.1, QED 0.37
Compound (SMILES): Cn1cc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cn1
InChIKey: ROIWHNYUCOLNNK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 392.85, ALogP 3.31, HBA 5, HBD 1, PSA 68.92, QED 0.58
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccnc(N2CCOCC2)c1
InChIKey: MMPWNABGQDWOHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 474.95, ALogP 3.81, HBA 6, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccnc(N2CCCC2)c1
InChIKey: BSJDXJSDZZLZCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 458.95, ALogP 4.57, HBA 5, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc2nc[nH]c2c1
InChIKey: BEZMXFPAFRAREB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 428.88, ALogP 4.45, HBA 4, HBD 2, PSA 79.78, QED 0.44
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccn(Cc2ccc(Cl)cc2)c(=O)c1
InChIKey: AEVAHLNPSQDXRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 530.41, ALogP 5.44, HBA 5, HBD 1, PSA 73.1, QED 0.32
Compound (SMILES): COc1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cn1
InChIKey: ZTQPILVHDFMXPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 419.87, ALogP 3.98, HBA 5, HBD 1, PSA 73.22, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cn1
InChIKey: IUTJWSVKUIMHTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 468.92, ALogP 2.62, HBA 6, HBD 2, PSA 124.15, QED 0.47
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1cnn(-c2ccccc2)c1
InChIKey: CPRLHRHTBBCALE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 454.92, ALogP 4.76, HBA 5, HBD 1, PSA 68.92, QED 0.42
Compound (SMILES): COc1cccc(Cn2ccc(C(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)cc2=O)c1
InChIKey: BQLUTRNZHPICBD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 525.99, ALogP 4.79, HBA 6, HBD 1, PSA 82.33, QED 0.33
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccn(Cc2ccccc2Cl)c(=O)c1
InChIKey: FTUNBIYJVMLDQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 530.41, ALogP 5.44, HBA 5, HBD 1, PSA 73.1, QED 0.32
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CCOCC2)nc1
InChIKey: VPZQQDYUBWLJFW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 474.95, ALogP 3.81, HBA 6, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): CN(C)c1cc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)ccn1
InChIKey: FBFDULHFAKEXMO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 432.91, ALogP 4.04, HBA 5, HBD 1, PSA 67.23, QED 0.52
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc2scnc2c1
InChIKey: KPUPZRFGLXQJLZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 445.93, ALogP 5.18, HBA 5, HBD 1, PSA 63.99, QED 0.41
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(-c2nnc[nH]2)cc1
InChIKey: IZXFLXCUZKWRMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 455.91, ALogP 4.36, HBA 5, HBD 2, PSA 92.67, QED 0.41
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccn(Cc2cccc(Cl)c2)c(=O)c1
InChIKey: PJURENZKKOSVRP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 530.41, ALogP 5.44, HBA 5, HBD 1, PSA 73.1, QED 0.32
Compound (SMILES): Cn1cnc2cc(C(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)cnc21
InChIKey: VUWTZVCZSYOLAX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 443.89, ALogP 3.86, HBA 6, HBD 1, PSA 81.81, QED 0.46
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc2cc[nH]c2c1
InChIKey: OFFKMXDEZGNFNT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 427.89, ALogP 5.06, HBA 3, HBD 2, PSA 66.89, QED 0.42
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(-c2cnco2)cc1
InChIKey: YNLWFSDANNUCPM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 455.9, ALogP 5.23, HBA 5, HBD 1, PSA 77.13, QED 0.39
Compound (SMILES): COc1ccccc1Cn1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1=O
InChIKey: PCJQSEMMDUXSGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 525.99, ALogP 4.79, HBA 6, HBD 1, PSA 82.33, QED 0.33
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1cnc2nc[nH]c2c1
InChIKey: YJDRUICTTSFGDN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 429.87, ALogP 3.85, HBA 5, HBD 2, PSA 92.67, QED 0.45
Compound (SMILES): NC(=O)c1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIKey: HJONTTWSHYOYCU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 431.88, ALogP 3.67, HBA 4, HBD 2, PSA 94.19, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)C1
InChIKey: DARYPMOAXTUYTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 481.98, ALogP 4.52, HBA 5, HBD 1, PSA 80.64, QED 0.59
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(=O)n(Cc2ccccc2)c1
InChIKey: DYSGJNXZTYUTMA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 495.97, ALogP 4.78, HBA 5, HBD 1, PSA 73.1, QED 0.37
Compound (SMILES): Cn1cc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)nn1
InChIKey: HWTNESSQGHTBLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 393.83, ALogP 2.7, HBA 6, HBD 1, PSA 81.81, QED 0.58
Compound (SMILES): Cn1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1=O
InChIKey: XOVMSWBYJQGOGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 419.87, ALogP 3.27, HBA 5, HBD 1, PSA 73.1, QED 0.55
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1cn(Cc2ccccc2)nn1
InChIKey: RBTHCLRVHIMOBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 469.93, ALogP 4.21, HBA 6, HBD 1, PSA 81.81, QED 0.4
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1cnc(N2CCOCC2)nc1
InChIKey: CMJZOBOYNOOTFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 475.94, ALogP 3.2, HBA 7, HBD 1, PSA 89.35, QED 0.48
Compound (SMILES): COc1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1OC
InChIKey: QAXIXDSAUJCPAG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 448.91, ALogP 4.59, HBA 5, HBD 1, PSA 69.56, QED 0.47
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1cc(F)cc(F)c1
InChIKey: SIVHZYRUOXUTLG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 424.83, ALogP 4.85, HBA 3, HBD 1, PSA 51.1, QED 0.51
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1cccc(F)c1F
InChIKey: XMBDOUSYRDHMCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 424.83, ALogP 4.85, HBA 3, HBD 1, PSA 51.1, QED 0.51
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1cc(F)ccc1F
InChIKey: SCYIMJJKJBCLTI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 424.83, ALogP 4.85, HBA 3, HBD 1, PSA 51.1, QED 0.51
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(Cl)nc1
InChIKey: JPOJPHBILOAXAM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 424.29, ALogP 4.62, HBA 4, HBD 1, PSA 63.99, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CC1CN2c1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cn1
InChIKey: JBXYALPFRAVEPM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 586.09, ALogP 5.17, HBA 7, HBD 1, PSA 96.77, QED 0.35
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CCC(CCO)CC2)nc1
InChIKey: MUKOTXVWHCLPLP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 517.03, ALogP 4.57, HBA 6, HBD 2, PSA 87.46, QED 0.38
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N(CCO)CCO)nc1
InChIKey: RVJQZKKEANLZAL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 492.96, ALogP 2.76, HBA 7, HBD 3, PSA 107.69, QED 0.33
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CCCCC2)nc1
InChIKey: XXIPYYXXAUDYQP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 472.98, ALogP 4.96, HBA 5, HBD 1, PSA 67.23, QED 0.45
Compound (SMILES): CN(CCO)c1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cn1
InChIKey: NMTYKBQYPRRZQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 462.94, ALogP 3.4, HBA 6, HBD 2, PSA 87.46, QED 0.44
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CCC(CO)CC2)nc1
InChIKey: GPDIQPZUWUHQMZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503, ALogP 4.18, HBA 6, HBD 2, PSA 87.46, QED 0.41
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CCCCCC2)nc1
InChIKey: JTAHUGQFTNEELT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 487, ALogP 5.35, HBA 5, HBD 1, PSA 67.23, QED 0.41
Compound (SMILES): CS(=O)(=O)C1CCN(c2ccc(C(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)cn2)CC1
InChIKey: VELSDPZUMACNNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 551.07, ALogP 3.98, HBA 7, HBD 1, PSA 101.37, QED 0.39
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CC[C@@H](O)C2)nc1
InChIKey: RXQOHABDWUHHHQ-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 474.95, ALogP 3.54, HBA 6, HBD 2, PSA 87.46, QED 0.46
Compound (SMILES): COC1CCN(c2ccc(C(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)cn2)CC1
InChIKey: XBSWWMJCYUYEPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 503, ALogP 4.58, HBA 6, HBD 1, PSA 76.46, QED 0.42
Compound (SMILES): CNC(=O)C1CCN(c2ccc(C(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)cn2)CC1
InChIKey: LDUXHUVGRQLZHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 530.03, ALogP 3.93, HBA 6, HBD 2, PSA 96.33, QED 0.39
Compound (SMILES): NC(=O)N1CCN(c2ccc(C(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)cn2)CC1
InChIKey: JUFXQFQBIBXKJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 516.99, ALogP 3.17, HBA 6, HBD 2, PSA 113.56, QED 0.42
Compound (SMILES): COCCNc1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cn1
InChIKey: CYRKZSONTOFISJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 462.94, ALogP 4.03, HBA 6, HBD 2, PSA 85.25, QED 0.39
Compound (SMILES): CN(C)C1CCN(c2ccc(C(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)cn2)CC1
InChIKey: NVDLLJLDSDNYEP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 516.05, ALogP 4.5, HBA 6, HBD 1, PSA 70.47, QED 0.41
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CCC(O)CC2)nc1
InChIKey: MFXBYOMIHYWNCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 488.98, ALogP 3.93, HBA 6, HBD 2, PSA 87.46, QED 0.44
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(NCCO)nc1
InChIKey: FIJXVKOKYPXWFF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 448.91, ALogP 3.37, HBA 6, HBD 3, PSA 96.25, QED 0.4
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(NC2CCOCC2)nc1
InChIKey: QLWQQYSERLVDQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 488.98, ALogP 4.56, HBA 6, HBD 2, PSA 85.25, QED 0.42
Compound (SMILES): CN(C)c1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cn1
InChIKey: IJABPBRMXIKKJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 432.91, ALogP 4.04, HBA 5, HBD 1, PSA 67.23, QED 0.52
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CCS(=O)(=O)CC2)nc1
InChIKey: YNUQOABKNROQRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 523.01, ALogP 3.2, HBA 7, HBD 1, PSA 101.37, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)NC1CCN(c2ccc(C(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)cn2)CC1
InChIKey: ZTSKNGKRHNTOQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 588.11, ALogP 5.46, HBA 7, HBD 2, PSA 105.56, QED 0.31
Compound (SMILES): CN1CCCN(c2ccc(C(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)cn2)CC1
InChIKey: OVSGUAZNSVNFFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 502.02, ALogP 4.11, HBA 6, HBD 1, PSA 70.47, QED 0.45
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CCN(CCO)CC2)nc1
InChIKey: MWWNXDAFNVOEJU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 518.02, ALogP 3.08, HBA 7, HBD 2, PSA 90.7, QED 0.39
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CCCC2)nc1
InChIKey: RUQWOHJJIMCQMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.95, ALogP 4.57, HBA 5, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CCNCC2)nc1
InChIKey: GISCYLPCCCGGFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 473.96, ALogP 3.38, HBA 6, HBD 2, PSA 79.26, QED 0.46
Compound (SMILES): NC(=O)C1CCN(c2ccc(C(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)cn2)CC1
InChIKey: MDFGOUVHPZWKQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 516, ALogP 3.67, HBA 6, HBD 2, PSA 110.32, QED 0.41
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CC[C@H](O)C2)nc1
InChIKey: RXQOHABDWUHHHQ-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 474.95, ALogP 3.54, HBA 6, HBD 2, PSA 87.46, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(C(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)cn2)CC1
InChIKey: ACIPEWCYFWFMJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 487.99, ALogP 3.72, HBA 6, HBD 1, PSA 70.47, QED 0.46
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(N2CC3CC2CN3)nc1
InChIKey: OKMZHYKFXWRCDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 485.98, ALogP 3.52, HBA 6, HBD 2, PSA 79.26, QED 0.45
Compound (SMILES): NC1CCN(c2ccc(C(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)cn2)CC1
InChIKey: QRFVXEQEDZYCMM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 487.99, ALogP 3.9, HBA 6, HBD 2, PSA 93.25, QED 0.45
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1cnc(N2CCCCC2)s1
InChIKey: QDQDITYYFFISBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 479.01, ALogP 5.02, HBA 6, HBD 1, PSA 67.23, QED 0.44