lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)cc1OC
InChIKey: JSFCBYKENXVGRL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 394.4, ALogP 5.4, HBA 6, HBD 1, PSA 65.75, QED 0.47
Compound (SMILES): COc1cccc(F)c1-c1cccc2nc(Nc3cccc(S(N)(=O)=O)c3)oc12
InChIKey: OTMPGQSHVZZPJK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 413.43, ALogP 4.03, HBA 6, HBD 2, PSA 107.45, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)cc1N
InChIKey: AATRJMCVLUZFSH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.39, ALogP 4.98, HBA 6, HBD 2, PSA 82.54, QED 0.48
Compound (SMILES): COc1ccc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)cc1O[C@H]1CCNC1
InChIKey: XECUHDNZTMADFD-INIZCTEOSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 449.48, ALogP 5.14, HBA 7, HBD 2, PSA 77.78, QED 0.4
Compound (SMILES): Cl.c1cc(Nc2ncnc3cc4c(cc23)OCCO4)cc(-c2ccco2)c1
InChIKey: GAJQPJGSOQBXHY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.36, ALogP 4.4, HBA 6, HBD 1, PSA 69.41, QED 0.59
Compound (SMILES): Cl.c1cc(Nc2ncnc3cc4c(cc23)OCCO4)cc(-c2cccs2)c1
InChIKey: QBEMGJXUXLYSRK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.43, ALogP 4.87, HBA 6, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): Cl.c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCCO5)c2)nc1
InChIKey: OROCACAYRSMAEN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 4.21, HBA 6, HBD 1, PSA 69.16, QED 0.59
Compound (SMILES): c1ccc(-c2ccnc(Nc3ncnc4cc5c(cc34)OCCO5)n2)cc1
InChIKey: VJKPMBAJPKCXAF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.37, ALogP 3.6, HBA 7, HBD 1, PSA 82.05, QED 0.6
Compound (SMILES): c1ccc(-c2csc(Nc3ncnc4cc5c(cc34)OCCO5)n2)cc1
InChIKey: APPXITKFMIHZGN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.41, ALogP 4.27, HBA 7, HBD 1, PSA 69.16, QED 0.59
Compound (SMILES): Cl.c1cc(Nc2ncnc3cc4c(cc23)OCCO4)cc(-c2ccc[nH]2)c1
InChIKey: UZQBMBDIFFZJGU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 4.14, HBA 5, HBD 2, PSA 72.06, QED 0.58
Compound (SMILES): CCCCN(c1ccc(OC)cc1)c1nc(C)nc2oc(C)cc12
InChIKey: FPTCDUYOZYIIST-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 325.41, ALogP 4.79, HBA 5, HBD 0, PSA 51.39, QED 0.65
Compound (SMILES): COc1ccc(N(c2nc(C)nc3oc(C)cc23)C(C)C)cc1
InChIKey: XCQKFUQOEIHSBV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SH-SY5Y cells by phosphotyrosine ELISA assay
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 311.38, ALogP 4.39, HBA 5, HBD 0, PSA 51.39, QED 0.71
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3oc(C)cc23)cc1.Cl
InChIKey: WZIIUILMMRGPJL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 283.33, ALogP 3.62, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCCC(=O)NCCc5ccccc5)cc43)c2=O)CC1
InChIKey: NTYDVUXIVLYUEG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE2254 from human alpha1b receptor expressed in HEK293 cells
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 668.82, ALogP 4.2, HBA 9, HBD 3, PSA 128.77, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCCN(C)Cc5ccccc5)cc43)c2=O)CC1
InChIKey: FKPDOXLGSMSHFA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE2254 from human alpha1b receptor expressed in HEK293 cells
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 640.81, ALogP 4.59, HBA 9, HBD 2, PSA 102.91, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCCN(C)C)cc43)c2=O)CC1
InChIKey: NTCOZURJKJMLEZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE2254 from human alpha1b receptor expressed in HEK293 cells
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 564.71, ALogP 3.02, HBA 9, HBD 2, PSA 102.91, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(C)nc3c(sc4ccc(NC(=O)c5ccccc5)cc43)c2=O)CC1
InChIKey: HBKDXPFFGLQBAS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE2254 from human alpha1b receptor expressed in HEK293 cells
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 553.69, ALogP 5, HBA 8, HBD 1, PSA 79.7, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(C)nc3c(sc4ccc(NC(=O)Cc5ccccc5)cc43)c2=O)CC1
InChIKey: PTNLKWJYWYHWJE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE2254 from human alpha1b receptor expressed in HEK293 cells
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 567.72, ALogP 4.93, HBA 8, HBD 1, PSA 79.7, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(C)nc3c(sc4ccc(NC(=O)CCCC(=O)NCc5ccccc5)cc43)c2=O)CC1
InChIKey: WJFLJWNZAPQFEZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE2254 from human alpha1b receptor expressed in HEK293 cells
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 652.82, ALogP 5.18, HBA 9, HBD 2, PSA 108.8, QED 0.19
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(C)nc3c(sc4ccc(NC(=O)CCCC(=O)NCCc5ccccc5)cc43)c2=O)CC1
InChIKey: HJMLYMYAWJITOM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE2254 from human alpha1b receptor expressed in HEK293 cells
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 666.85, ALogP 5.22, HBA 9, HBD 2, PSA 108.8, QED 0.18
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(C)nc3c(sc4ccc(NC(=O)CCCNC(=O)Cc5ccccc5)cc43)c2=O)CC1
InChIKey: OMRDBXLTKZZDHE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE2254 from human alpha1b receptor expressed in HEK293 cells
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 652.82, ALogP 4.83, HBA 9, HBD 2, PSA 108.8, QED 0.19
Compound (SMILES): COc1ccccc1-c1cccc2nc(Nc3cc(OC)c(OC)c(OC)c3)oc12
InChIKey: XRTXYXCNVWUOKB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 406.44, ALogP 5.27, HBA 7, HBD 1, PSA 74.98, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccccc4F)c3o2)cc(OC)c1OC
InChIKey: FLSKMXCIDGMHDI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 394.4, ALogP 5.4, HBA 6, HBD 1, PSA 65.75, QED 0.47
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccccc4OC(F)(F)F)c3o2)cc(OC)c1OC
InChIKey: KDQOOIHKBSSOBE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.41, ALogP 6.16, HBA 7, HBD 1, PSA 74.98, QED 0.35
Compound (SMILES): CCOc1cccc(F)c1-c1cccc2nc(Nc3cc(OC)c(OC)c(OC)c3)oc12
InChIKey: BFIIPSNMXRZJOY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 438.46, ALogP 5.8, HBA 7, HBD 1, PSA 74.98, QED 0.37
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4c(F)cccc4OC(C)C)c3o2)cc(OC)c1OC
InChIKey: KCVOKHWVSRPHJC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.48, ALogP 6.19, HBA 7, HBD 1, PSA 74.98, QED 0.34
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4c(OC)cccc4OC)c3o2)cc(OC)c1OC
InChIKey: QQAOLQXSAZVVHS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.46, ALogP 5.28, HBA 8, HBD 1, PSA 84.21, QED 0.4
Compound (SMILES): COc1ccc(F)cc1-c1cccc2nc(Nc3cc(OC)c(OC)c(OC)c3)oc12
InChIKey: ZQMGSEHFOOINGT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 424.43, ALogP 5.41, HBA 7, HBD 1, PSA 74.98, QED 0.42
Compound (SMILES): COc1cc(C)ccc1-c1cccc2nc(Nc3cc(OC)c(OC)c(OC)c3)oc12
InChIKey: HWXDZAYQHRBBQT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 420.47, ALogP 5.58, HBA 7, HBD 1, PSA 74.98, QED 0.42
Compound (SMILES): COc1ccc(C)cc1-c1cccc2nc(Nc3cc(OC)c(OC)c(OC)c3)oc12
InChIKey: ITJWUDWPWZELPJ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 420.47, ALogP 5.58, HBA 7, HBD 1, PSA 74.98, QED 0.42
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2c1ccc(O)c2O
InChIKey: PNIFOHGQPKXLJE-SDQBBNPISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity at rat adenosine A1 receptor
Measurement: Ki = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 286.24, ALogP 2.13, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): O=C(O)c1cc2cc(-c3cc[nH]n3)ccc2n1CCOc1ccc(OC(F)(F)F)cc1
InChIKey: YMPXJQPXFDQSNV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in human U2OS cells assessed as inhibition of NGF-induced maximum response after 1 hr by beta-galactosidase assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 431.37, ALogP 4.71, HBA 5, HBD 2, PSA 89.37, QED 0.44
Compound (SMILES): O=C(O)c1cc2c(-c3cccc4ccccc34)nccc2n1Cc1noc(-c2ccccc2)n1
InChIKey: BUVASZPZZZNEAY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of non-phosphorylated TrkA (unknown origin) assessed as inhibition of fluorescently-labelled substrate phosphorylation by CALIPER enzymatic assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 446.47, ALogP 5.65, HBA 6, HBD 1, PSA 94.04, QED 0.37
Compound (SMILES): CCOc1cccc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccccc2)c1
InChIKey: AUHGYKJMPIHTCI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in human U2OS cells assessed as inhibition of NGF-induced maximum response after 1 hr by beta-galactosidase assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.45, ALogP 4.88, HBA 5, HBD 1, PSA 73.58, QED 0.45
Compound (SMILES): CCOc1cccc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccc(Cl)cc2)c1
InChIKey: QBTLZXDENPTYFB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of phsophorylated TrkA (unknown origin) assessed as inhibition of fluorescently-labelled substrate phosphorylation by CALIPER enzymatic assay
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 436.9, ALogP 5.53, HBA 5, HBD 1, PSA 73.58, QED 0.39
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccccc4-c4cn[nH]c4)c3o2)cc(OC)c1OC
InChIKey: AFCGAGZGPIDLNF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.48, ALogP 5.65, HBA 7, HBD 2, PSA 94.43, QED 0.34
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4nc(C)[nH]c4C)c3o2)cc(OC)c1OC
InChIKey: VVEBCQLECIQGHE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.43, ALogP 4.6, HBA 7, HBD 2, PSA 94.43, QED 0.49
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4cccc5cn[nH]c45)c3o2)cc(OC)c1OC
InChIKey: LCVZRKFDNWPBET-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 416.44, ALogP 5.14, HBA 7, HBD 2, PSA 94.43, QED 0.4
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4cccc5[nH]cnc45)c3o2)cc(OC)c1OC
InChIKey: ZWUCWBYYVLQXEP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 416.44, ALogP 5.14, HBA 7, HBD 2, PSA 94.43, QED 0.4
Compound (SMILES): C[C@@H](NC(=O)N1CCc2cnc(N[C@H]3CCO[C@@H](CO)C3)nc2C1)c1ccc(Cl)c(Cl)c1
InChIKey: TYQOIFDVJMCWNW-XOKHGSTOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 480.4, ALogP 3.56, HBA 6, HBD 3, PSA 99.61, QED 0.61
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)sc2n1
InChIKey: MWEMZAUJQVTCGX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 487.07, ALogP 4.64, HBA 6, HBD 3, PSA 91.48, QED 0.42
Compound (SMILES): CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c(NC=O)c3)cc2)cc1
InChIKey: BOGKGWCOWBCLCB-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 478.59, ALogP 3.69, HBA 7, HBD 6, PSA 128.87, QED 0.13
Compound (SMILES): c1ccc(-c2ccc3[nH]ncc3c2)cc1
InChIKey: JQHTYMOOIFVIJV-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2[nH]ncc2c1
InChIKey: PJYBQLCOMOPZIT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 262.23, ALogP 4.25, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CN1CCN(c2ccc(Nc3ncnc4ccc(NCc5cccc(Cl)c5)nc34)cc2)CC1
InChIKey: SINWNRPVOPGVAE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of phsophorylated TrkA (unknown origin) assessed as inhibition of fluorescently-labelled substrate phosphorylation by CALIPER enzymatic assay
Measurement: IC50 = 1688 nM (pChEMBL 5.769999980926514)
Descriptors: MW 459.99, ALogP 4.79, HBA 7, HBD 2, PSA 69.21, QED 0.43
Compound (SMILES): Cc1cn2cc(CNc3ncnc4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)nc2s1
InChIKey: HTUXRAUCKBVRRI-HXUWFJFHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of phsophorylated TrkA (unknown origin) assessed as inhibition of fluorescently-labelled substrate phosphorylation by CALIPER enzymatic assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 477.54, ALogP 5.27, HBA 8, HBD 1, PSA 71.24, QED 0.37
Compound (SMILES): COc1cc(-c2cn(CC(=O)Nc3cc(C4CC4)nn3-c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: FQGDIYVVDKJSNC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in human U2OS cells assessed as inhibition of NGF-induced maximum response after 1 hr by beta-galactosidase assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 494.56, ALogP 4.15, HBA 9, HBD 1, PSA 104.68, QED 0.35
Compound (SMILES): Cc1cn(-c2ccc(-c3cn(CC(=O)Nc4cc(C5CC5)nn4-c4ccccc4)nn3)cc2)cn1
InChIKey: OOSFKAZKSXUEGV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in human U2OS cells assessed as inhibition of NGF-induced maximum response after 1 hr by beta-galactosidase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 464.53, ALogP 4.14, HBA 8, HBD 1, PSA 95.45, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cn2cc(-c3ccc(-n4ccnc4)nc3)nn2)n(-c2cccnc2)n1
InChIKey: ZKPYYDAYCYGVLR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in human U2OS cells assessed as inhibition of NGF-induced maximum response after 1 hr by beta-galactosidase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 468.53, ALogP 3.04, HBA 10, HBD 1, PSA 121.23, QED 0.41
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N(Cc1cccc(-c2nccs2)c1)C1CC1
InChIKey: VXBUABPTAFKXED-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in human U2OS cells assessed as inhibition of NGF-induced maximum response after 1 hr by beta-galactosidase assay
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 433.46, ALogP 5.91, HBA 4, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): CC(C)N(Cc1cccc(-c2nccs2)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: JGYGLGXRSWCQPC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in human U2OS cells assessed as inhibition of NGF-induced maximum response after 1 hr by beta-galactosidase assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 435.47, ALogP 6.15, HBA 4, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): O=C1NCCc2nc(OCc3ccccc3)ccc21
InChIKey: SETVLJWRUXEFGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 254.29, ALogP 1.95, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): O=C1NCCc2nc(OCc3ccccc3F)ccc21
InChIKey: ZGTRITDSAUQVOK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 1171 nM (pChEMBL 5.929999828338623)
Descriptors: MW 272.28, ALogP 2.09, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C1NCCc2nc(OCc3cccc(F)c3)ccc21
InChIKey: FMUAFDSEYCJYKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulator activity at rat mGlu2 receptor expressed in HEK293 cells assessed as glutamate-induced GIRK channel-mediated thallium flux treated 140s prior to gluatamate challenge by fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.28, ALogP 2.09, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C1NCCc2nc(OCc3cccc(Cl)c3)ccc21
InChIKey: HLKNFJAUKIHMES-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 288.73, ALogP 2.6, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): O=C1c2ccc(OCc3cccc(F)c3)nc2CCN1CC1CCC1
InChIKey: BDJUUYFFRXWHHT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 340.4, ALogP 3.6, HBA 3, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): CC1(CN2CCc3nc(OCc4cccc(F)c4)ccc3C2=O)COC1
InChIKey: PHIQTSQTVGCYPF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 2473 nM (pChEMBL 5.610000133514404)
Descriptors: MW 356.4, ALogP 2.83, HBA 4, HBD 0, PSA 51.66, QED 0.83
Compound (SMILES): O=C1c2ccc(OCc3cccc(F)c3)nc2CCN1Cc1ccccc1
InChIKey: YMPXMMDJTCRKIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 3173 nM (pChEMBL 5.5)
Descriptors: MW 362.4, ALogP 4, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4c3CCCC4)cn2)c1
InChIKey: VXUZVATZVGRSHS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 346.39, ALogP 2.66, HBA 5, HBD 2, PSA 99.39, QED 0.76
Compound (SMILES): N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4c3CC(c3cn[nH]c3)CC4)cn2)c1
InChIKey: NRJLSFKZAQFLCT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 412.46, ALogP 2.77, HBA 6, HBD 3, PSA 128.07, QED 0.46
Compound (SMILES): CC1CCc2c(C(=O)Nc3cnn(Cc4ccccc4)c3)n[nH]c2C1
InChIKey: DTMLASFEUYRUGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 335.41, ALogP 3.03, HBA 4, HBD 2, PSA 75.6, QED 0.77
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn(Cc4ccccc4)c3)n[nH]c2C1
InChIKey: CMSVKLVKNBMOSI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 349.44, ALogP 3.42, HBA 4, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): CC1(C)CCc2[nH]nc(C(=O)Nc3cnn(Cc4ccccc4)c3)c2C1
InChIKey: HRFBSHHNIMWMNO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 349.44, ALogP 3.42, HBA 4, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2c1CCC(F)(F)C2
InChIKey: MEKYNOFETGQGRE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 357.36, ALogP 3.03, HBA 4, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2c1CCC1(CC1)C2
InChIKey: STCNDRXGYAQSKS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 347.42, ALogP 3.18, HBA 4, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): COC1(C)CCc2c(C(=O)Nc3cnn(Cc4ccccc4)c3)n[nH]c2C1
InChIKey: QTGPFHRVNUSSMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 365.44, ALogP 2.8, HBA 5, HBD 2, PSA 84.83, QED 0.73
Compound (SMILES): CC1(CO)CCc2c(C(=O)Nc3cnn(Cc4ccccc4)c3)n[nH]c2C1
InChIKey: SXIQTGHCRRJBCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 365.44, ALogP 2.39, HBA 5, HBD 3, PSA 95.83, QED 0.65
Compound (SMILES): CNc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(F)c(Cl)c1)CC2
InChIKey: TXPDTPCVPUCNLG-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 2255 nM (pChEMBL 5.650000095367432)
Descriptors: MW 379.82, ALogP 2.11, HBA 5, HBD 3, PSA 90.38, QED 0.76
Compound (SMILES): CCNc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(F)c(Cl)c1)CC2
InChIKey: AUZZMSWDOWIGBS-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 393.85, ALogP 2.5, HBA 5, HBD 3, PSA 90.38, QED 0.73
Compound (SMILES): O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(NCCO)nc2C1
InChIKey: OTNRQSFXQPEJEL-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 409.85, ALogP 1.47, HBA 6, HBD 4, PSA 110.61, QED 0.57
Compound (SMILES): O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(NC3CCCC3)nc2C1
InChIKey: HRHBGKRPPKDNHX-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 433.92, ALogP 3.42, HBA 5, HBD 3, PSA 90.38, QED 0.67
Compound (SMILES): C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@H](C)c1ccc(Cl)c(Cl)c1)CC2
InChIKey: HRCGSBHCRJQDMC-NWDGAFQWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 424.33, ALogP 3.41, HBA 5, HBD 3, PSA 90.38, QED 0.68
Compound (SMILES): CC[C@@H](NC(=O)N1CCc2cnc(N[C@@H](C)CO)nc2C1)c1ccc(F)c(F)c1
InChIKey: KZHHXCCLGNIRRE-YVEFUNNKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 405.45, ALogP 2.77, HBA 5, HBD 3, PSA 90.38, QED 0.69
Compound (SMILES): CC[C@@H](NC(=O)N1CCc2cnc(N[C@@H](C)CO)nc2C1)c1ccc(Cl)c(Cl)c1
InChIKey: WIXXOCCJPBPLGM-YVEFUNNKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 438.36, ALogP 3.8, HBA 5, HBD 3, PSA 90.38, QED 0.64
Compound (SMILES): C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@H](C)c1ccc(C(F)(F)F)c(F)c1)CC2
InChIKey: PUBDIGIICIUOBQ-NWDGAFQWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 441.43, ALogP 3.26, HBA 5, HBD 3, PSA 90.38, QED 0.62
Compound (SMILES): CC[C@@H](NC(=O)N1CCc2cnc(N[C@@H](C)CO)nc2C1)c1ccc(OC)c(Cl)c1
InChIKey: SLPSOQSJJLVJPX-SUMWQHHRSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.94, ALogP 3.15, HBA 6, HBD 3, PSA 99.61, QED 0.62
Compound (SMILES): COc1cc2ccnc(Oc3ccc(F)cc3)c2cc1OC
InChIKey: AHHGHXFTQVZBPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 299.3, ALogP 4.18, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1CN
InChIKey: QUIWZJSYFWGPPN-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 550.66, ALogP 4.98, HBA 7, HBD 6, PSA 132.63, QED 0.13
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1cccc(CN)c1
InChIKey: BBKQWNRTHAAOCF-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 550.66, ALogP 4.98, HBA 7, HBD 6, PSA 132.63, QED 0.13
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccc(CN)cc1
InChIKey: SKADTYBOPRWKKH-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 550.66, ALogP 4.98, HBA 7, HBD 6, PSA 132.63, QED 0.13
Compound (SMILES): CCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: COPATRABLBBGEU-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 459.55, ALogP 4.24, HBA 6, HBD 5, PSA 106.61, QED 0.23
Compound (SMILES): NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: PXGACZIIBAUFAF-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.56, ALogP 3.18, HBA 7, HBD 6, PSA 132.63, QED 0.18
Compound (SMILES): NCCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: BXHILAZVUUWFPJ-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 488.59, ALogP 3.57, HBA 7, HBD 6, PSA 132.63, QED 0.17
Compound (SMILES): NCCCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: OIDYEIRWMIDJOH-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 502.62, ALogP 3.96, HBA 7, HBD 6, PSA 132.63, QED 0.15
Compound (SMILES): O=C(Nc1sccc1-c1ccccc1)OC12CCN(CC1)CC2
InChIKey: SQZHKXHDHILXPL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M2 receptor in heart
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 328.44, ALogP 4.2, HBA 4, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Cl.O=C(Nc1cscc1-c1ccccc1)OC12CCN(CC1)CC2
InChIKey: DRMYRTXHJNCMOA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M2 receptor in heart
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 328.44, ALogP 4.2, HBA 4, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIKey: UZUFADXRFAFRST-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 417.29, ALogP 3.01, HBA 5, HBD 2, PSA 114.9, QED 0.68
Compound (SMILES): CCO/C=N/c1c(C#N)c(-c2ccc(Br)cc2)cn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: JHCDIJLFNUVZDR-ZMOGYAJESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 473.35, ALogP 4.12, HBA 6, HBD 1, PSA 110.47, QED 0.43
Compound (SMILES): N=c1c2c(-c3ccc(Br)cc3)cn(-c3ccc(S(N)(=O)=O)cc3)c2ncn1N
InChIKey: RSJSSZYQFYQHIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 459.33, ALogP 2.1, HBA 7, HBD 3, PSA 132.78, QED 0.4
Compound (SMILES): N#Cc1c(N)nn2cnc3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)c12
InChIKey: OLFVFQXAJFEPCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 508.36, ALogP 3.2, HBA 8, HBD 2, PSA 145.09, QED 0.38
Compound (SMILES): CCOC(=O)c1nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1
InChIKey: POBVBOGGRZPTNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 541.39, ALogP 3.32, HBA 9, HBD 1, PSA 134.47, QED 0.34
Compound (SMILES): CCOC(=O)Cc1nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1
InChIKey: ZAXZTYYRKHRFJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 555.41, ALogP 3.25, HBA 9, HBD 1, PSA 134.47, QED 0.32
Compound (SMILES): CC(=O)Cc1nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1
InChIKey: OHIQSSKEZXNNSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 123.7 nM (pChEMBL 6.909999847412109)
Descriptors: MW 525.39, ALogP 3.28, HBA 8, HBD 1, PSA 125.24, QED 0.38
Compound (SMILES): CCOC(=O)n1c(=O)nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn21
InChIKey: WGWHUBDOVKDBSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 557.39, ALogP 2.92, HBA 10, HBD 1, PSA 143.58, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2ncn2nnnc32)cc1
InChIKey: YWRVKUQSWBCUCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 470.31, ALogP 2.54, HBA 8, HBD 1, PSA 121.06, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2N=CN2NC(=O)CN=C32)cc1
InChIKey: XVAUXIJIDQRFIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 499.35, ALogP 2.32, HBA 7, HBD 2, PSA 122.15, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2ncn2[nH]c(=O)c(=O)nc32)cc1
InChIKey: KVFDUIOUNPGIGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 513.33, ALogP 1.8, HBA 8, HBD 2, PSA 145.21, QED 0.35
Compound (SMILES): CC1=CC(C)=NN2C=Nc3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)C2=N1
InChIKey: NFHGGFVOLNWVNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 523.42, ALogP 4.57, HBA 7, HBD 1, PSA 105.41, QED 0.54
Compound (SMILES): N#CC1=C(N)N=C2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3N=CN2N=C1
InChIKey: AKEAGBYTGDLWNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 535.39, ALogP 2.97, HBA 9, HBD 2, PSA 155.22, QED 0.53
Compound (SMILES): CCOc1cccc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccc(OC(F)(F)F)cc2)c1
InChIKey: RFIHHSLMEUBESC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in human U2OS cells assessed as inhibition of NGF-induced maximum response after 1 hr by beta-galactosidase assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 486.45, ALogP 5.78, HBA 6, HBD 1, PSA 82.81, QED 0.32
Compound (SMILES): O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2c1CCC1(COC1)C2
InChIKey: RTZIZMCIJALUIE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 363.42, ALogP 2.41, HBA 5, HBD 2, PSA 84.83, QED 0.75
Compound (SMILES): O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2c1CCC1(CCOC1)C2
InChIKey: DGTFAVKOOZFPJL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 377.45, ALogP 2.8, HBA 5, HBD 2, PSA 84.83, QED 0.73
Compound (SMILES): O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2c1CC1CC1C2
InChIKey: SPABBLGEKOWLOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 333.4, ALogP 2.64, HBA 4, HBD 2, PSA 75.6, QED 0.77
Compound (SMILES): CC12Cc3[nH]nc(C(=O)Nc4cnn(Cc5ccccc5)c4)c3CC1C2
InChIKey: CZAHTSYZRWGJOH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 347.42, ALogP 3.03, HBA 4, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): CN(C)C[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1
InChIKey: COBZZNVRTKQJFM-FQEVSTJZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 406.53, ALogP 3.52, HBA 5, HBD 2, PSA 78.84, QED 0.66
Compound (SMILES): CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1
InChIKey: XFYUTGIEFKGWND-NRFANRHFSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 420.56, ALogP 3.91, HBA 5, HBD 2, PSA 78.84, QED 0.61
Compound (SMILES): CN(C)CC[C@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1
InChIKey: XFYUTGIEFKGWND-OAQYLSRUSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 420.56, ALogP 3.91, HBA 5, HBD 2, PSA 78.84, QED 0.61
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CCNCC4)c3)n[nH]c2C1
InChIKey: ILYQIAVPXLQYSF-HSZRJFAPSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.57, ALogP 3.96, HBA 5, HBD 3, PSA 87.63, QED 0.57
Compound (SMILES): CC1(C)CCc2c(C(=O)Nc3cnn([C@@H](CCS(C)(=O)=O)c4ccccc4)c3)n[nH]c2C1
InChIKey: GLURFGLYQHSJCV-FQEVSTJZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 455.58, ALogP 3.4, HBA 6, HBD 2, PSA 109.74, QED 0.57