lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: JDFLTRXXHVSTHR-OCSRFSMESA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human EP2 receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 359.47, ALogP 3.42, HBA 3, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4ncnc5ccccc45)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: BGXZPFVUHPXAOX-IRXDYDNUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 498.55, ALogP 2.28, HBA 12, HBD 1, PSA 136.62, QED 0.38
Compound (SMILES): Cc1ccc(C(N)=O)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)CC(C)c2ccccc2)n1
InChIKey: QDFQCKGBSLYECL-OZBJMMHXSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha expressed in Escherichia coli
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 460.59, ALogP 3.04, HBA 8, HBD 4, PSA 121.09, QED 0.38
Compound (SMILES): Cc1ccc(C(N)=O)cc1Nc1nc(NCC(C)C)nc(N[C@H]2CCNC2)n1
InChIKey: NHUQUICYOIWRBS-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha expressed in Escherichia coli
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 384.49, ALogP 1.86, HBA 8, HBD 5, PSA 129.88, QED 0.47
Compound (SMILES): Nc1nc(N2CCN3C[C@H](COc4ccccc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: UCYOUFWURNXRNU-SJORKVTESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 446.52, ALogP 2.34, HBA 10, HBD 1, PSA 110.84, QED 0.49
Compound (SMILES): Nc1nc(N2CCN3[C@@H](COc4ccccc4)CCC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: UIFPQIPWCRZDEB-DLBZAZTESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 446.52, ALogP 2.48, HBA 10, HBD 1, PSA 110.84, QED 0.49
Compound (SMILES): CCCCC[C@H](O)CC[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: VQNWSLIWEXGOQR-OALUTQOASA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human EP2 receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 361.48, ALogP 3.64, HBA 3, HBD 2, PSA 77.84, QED 0.59
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)s1
InChIKey: XSQGDFANXYXTME-ODYMAQSMSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human EP2 receptor
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 365.5, ALogP 3.48, HBA 4, HBD 2, PSA 77.84, QED 0.49
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](CNCc4ccncc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: SJAYFBZBYNVSRV-MSOLQXFVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 460.55, ALogP 1.45, HBA 11, HBD 2, PSA 126.53, QED 0.44
Compound (SMILES): NC[C@H]1CC[C@H]2CN(c3cc4nc(-c5ccco5)nn4c(N)n3)CCN2C1
InChIKey: KTTCVAOWXLLINN-OLZOCXBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 368.45, ALogP 0.83, HBA 9, HBD 2, PSA 114.74, QED 0.7
Compound (SMILES): NC[C@H]1CC[C@H]2CN(c3cc(N)n4nc(-c5ccco5)nc4n3)CCN2C1
InChIKey: JXXCDQGHOXYUBX-OLZOCXBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 368.45, ALogP 0.83, HBA 9, HBD 2, PSA 114.74, QED 0.7
Compound (SMILES): COc1ccc(OC[C@H]2CC[C@H]3CN(c4nc(N)n5nc(-c6ccco6)nc5n4)CCN3C2)cc1
InChIKey: DHWRYELCNPJLRF-IRXDYDNUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 476.54, ALogP 2.35, HBA 11, HBD 1, PSA 120.07, QED 0.44
Compound (SMILES): COc1ccc(OC[C@@H]2CC[C@H]3CN(c4nc(N)n5nc(-c6ccco6)nc5n4)CCN3C2)cc1
InChIKey: DHWRYELCNPJLRF-SJORKVTESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 476.54, ALogP 2.35, HBA 11, HBD 1, PSA 120.07, QED 0.44
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCC2CCC2)cc1
InChIKey: ZWUOWFXIMDPFSC-UNERYHBUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human EP2 receptor
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 371.48, ALogP 3.42, HBA 3, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccccc4)n3)c2)CCOCC1
InChIKey: KJSXZRPNUTVPIS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 458.53, ALogP 5.91, HBA 5, HBD 0, PSA 45.51, QED 0.35
Compound (SMILES): NC[C@H]1CC[C@H]2CN(c3nc(N)n4nc(-c5ccco5)nc4n3)CCN2C1
InChIKey: DYWSRIKBZVIJHQ-NEPJUHHUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 369.43, ALogP 0.22, HBA 10, HBD 2, PSA 127.63, QED 0.67
Compound (SMILES): Nc1nc(N2CCN3C[C@H](CO)CC[C@H]3C2)cc2nc(-c3ccco3)nn12
InChIKey: ZVDHOEUVHHSDMO-OLZOCXBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 369.43, ALogP 0.86, HBA 9, HBD 2, PSA 108.95, QED 0.7
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4ccccc4F)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: RARVYCNOHVCVKJ-HOTGVXAUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 464.51, ALogP 2.48, HBA 10, HBD 1, PSA 110.84, QED 0.48
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4cccc(F)c4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: FARQWWRBQXFTDH-RDJZCZTQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 464.51, ALogP 2.48, HBA 10, HBD 1, PSA 110.84, QED 0.48
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2CC[C@@H](O)CCC2CCC2)cc1
InChIKey: BTPQFLLVGLESRX-PMACEKPBSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human EP2 receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 373.49, ALogP 3.64, HBA 3, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCc2ccc(C(=O)O)cc2)c1
InChIKey: ZWXKGRPSESCVJB-RBJONROZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human EP2 receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.51, ALogP 3.22, HBA 4, HBD 2, PSA 87.07, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(COc3cc(F)cc(C#N)c3)cc2-c2ccccc2)cc1
InChIKey: QZDHBGDHOYXBBJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 99560 nM (pChEMBL 4)
Descriptors: MW 447.49, ALogP 4.53, HBA 6, HBD 0, PSA 84.98, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(COc3cccc(N4CCOCC4)c3)cc2-c2ccccc2)cc1
InChIKey: VVGLPZDNIYZYJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 38080 nM (pChEMBL 4.420000076293945)
Descriptors: MW 489.6, ALogP 4.36, HBA 7, HBD 0, PSA 73.66, QED 0.38
Compound (SMILES): Cc1ccc(C(N)=O)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)CC(C)C)n1
InChIKey: GLZVGITYALULNP-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha expressed in Escherichia coli
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 398.52, ALogP 1.89, HBA 8, HBD 4, PSA 121.09, QED 0.53
Compound (SMILES): Cc1ccc(C(N)=O)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)CC(C)(C)C)n1
InChIKey: TYCZJOPELGAGHD-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha expressed in Escherichia coli
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 412.54, ALogP 2.28, HBA 8, HBD 4, PSA 121.09, QED 0.55
Compound (SMILES): Nc1nc(N2CCN3C[C@H](COc4cccc(F)c4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: FARQWWRBQXFTDH-WBVHZDCISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 464.51, ALogP 2.48, HBA 10, HBD 1, PSA 110.84, QED 0.48
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4ccc(F)cc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: UZFQVIZUJKVOTM-RDJZCZTQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.51, ALogP 2.48, HBA 10, HBD 1, PSA 110.84, QED 0.48
Compound (SMILES): Nc1nc(N2CCN3C[C@H](COc4ncnc5ccccc45)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: BGXZPFVUHPXAOX-SJORKVTESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 498.55, ALogP 2.28, HBA 12, HBD 1, PSA 136.62, QED 0.38
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc([C@H](O)CC[C@H]2CCC(=O)N2CCc2ccc(C(=O)O)cc2)c1
InChIKey: DQBNEYSJJSAOQB-AHKZPQOWSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 492.02, ALogP 6.06, HBA 3, HBD 2, PSA 77.84, QED 0.38
Compound (SMILES): O=C(O)CSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: MHUVOMTZDXDBOB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 523.83, ALogP 4.79, HBA 3, HBD 2, PSA 65.98, QED 0.34
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(F)cc4)n3)c2)CCOCC1
InChIKey: DQHZKUGKKUSQEY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 476.52, ALogP 6.05, HBA 5, HBD 0, PSA 45.51, QED 0.33
Compound (SMILES): Nc1cc(N2CCN3C[C@H](CO)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: NQHNXCOAFMEGDZ-OLZOCXBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 369.43, ALogP 0.86, HBA 9, HBD 2, PSA 108.95, QED 0.7
Compound (SMILES): Cc1ccc(C(N)=O)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)CC2CCCCC2)n1
InChIKey: OSOURRASQVMHBB-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha expressed in Escherichia coli
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.58, ALogP 2.81, HBA 8, HBD 4, PSA 121.09, QED 0.5
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4ccc(F)cc4F)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: YWZNMVWFXLDPBH-HOCLYGCPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 482.5, ALogP 2.62, HBA 10, HBD 1, PSA 110.84, QED 0.46
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSCC(=O)O
InChIKey: FMXWOQZGNLEQRU-AJKRIUKHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 329.46, ALogP 2.29, HBA 4, HBD 2, PSA 77.84, QED 0.45
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSCCCC(=O)O
InChIKey: LDTVAEAOOFGOEC-OZVGAOPWSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 357.52, ALogP 3.07, HBA 4, HBD 2, PSA 77.84, QED 0.39
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](CNc4ncccn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: PZYXMUMPLDRAAD-CABCVRRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 447.51, ALogP 1.16, HBA 12, HBD 2, PSA 139.42, QED 0.46
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)n3)c2)CCOCC1
InChIKey: ITXUVIRIRIWMQU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 492.98, ALogP 6.56, HBA 5, HBD 0, PSA 45.51, QED 0.29
Compound (SMILES): Nc1nc(N2CCN3C[C@H](CO)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: ZKFSWKJIUQZEKQ-NEPJUHHUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 370.42, ALogP 0.25, HBA 10, HBD 2, PSA 121.84, QED 0.67
Compound (SMILES): CCNC(=O)c1ccc(C)c(Nc2nc(N[C@H]3CCNC3)nc(N(C)CC(C)(C)C)n2)c1
InChIKey: CYTVPFXEQNGQQX-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha expressed in Escherichia coli
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 440.6, ALogP 2.93, HBA 8, HBD 4, PSA 107.1, QED 0.5
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4ccc5ncccc5c4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: WVTQJNHKPUQFER-HKUYNNGSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 497.56, ALogP 2.89, HBA 11, HBD 1, PSA 123.73, QED 0.39
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCOCC(=O)O
InChIKey: PQSRQHHMLDHYBU-OZVGAOPWSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Functional activity at human EP4 receptor
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 341.45, ALogP 2.36, HBA 4, HBD 2, PSA 87.07, QED 0.4
Compound (SMILES): O=C(O)COCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIKey: MVSJYHSXLYISPF-JFDVKVQISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.44, ALogP 3.04, HBA 4, HBD 2, PSA 87.07, QED 0.42
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(C)cc4)n3)c2)CCOCC1
InChIKey: CKAGNYHIHXYZET-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 472.56, ALogP 6.22, HBA 5, HBD 0, PSA 45.51, QED 0.32
Compound (SMILES): COCCNC(=O)c1ccc(C)c(Nc2nc(N[C@H]3CCNC3)nc(N(C)CC(C)(C)C)n2)c1
InChIKey: UXUSUUFXGQFJGA-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha expressed in Escherichia coli
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 470.62, ALogP 2.56, HBA 9, HBD 4, PSA 116.33, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)NCc2ccccc2)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)CC(C)(C)C)n1
InChIKey: RQIYUPMFDCVNSI-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha expressed in Escherichia coli
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 502.67, ALogP 4.11, HBA 8, HBD 4, PSA 107.1, QED 0.35
Compound (SMILES): Nc1cc(N2CCN3[C@@H](COc4ccc5cccnc5c4)CCC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: CWSLUZVZYCYUDL-VQTJNVASSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 496.58, ALogP 3.64, HBA 10, HBD 1, PSA 110.84, QED 0.39
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](Cn4ccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: PJAYVTJZMSGLEZ-CABCVRRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 420.48, ALogP 1.16, HBA 11, HBD 1, PSA 119.43, QED 0.52
Compound (SMILES): Nc1nc(N2CCN3C[C@H](CNc4ncccn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: PZYXMUMPLDRAAD-GJZGRUSLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 447.51, ALogP 1.16, HBA 12, HBD 2, PSA 139.42, QED 0.46
Compound (SMILES): COC(=O)c1ccc(C)c(Nc2nc(N[C@H]3CCNC3)nc(N(C)CC(C)(C)C)n2)c1
InChIKey: IFBQUYPBXIIYPE-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha expressed in Escherichia coli
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 427.55, ALogP 2.97, HBA 9, HBD 3, PSA 104.3, QED 0.58
Compound (SMILES): NC[C@@H]1CC[C@H]2CN(c3cc(N)n4nc(-c5ccco5)nc4n3)CCN2C1
InChIKey: JXXCDQGHOXYUBX-STQMWFEESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 368.45, ALogP 0.83, HBA 9, HBD 2, PSA 114.74, QED 0.7
Compound (SMILES): Nc1cc(N2CCN3[C@@H](COc4ccc5[nH]ccc5c4)CCC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: PQULNQNPBSSWGR-RBUKOAKNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 484.56, ALogP 3.57, HBA 9, HBD 2, PSA 113.74, QED 0.39
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](Cn4cncn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: WYUVXSPWYZTIEW-KBPBESRZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.47, ALogP 0.55, HBA 12, HBD 1, PSA 132.32, QED 0.5
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](Cn4cnnn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: UBXUIXVKKIUXSY-STQMWFEESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.46, ALogP -0.05, HBA 13, HBD 1, PSA 145.21, QED 0.47
Compound (SMILES): COc1ccc(-n2nc(COc3cc(F)cc(C4(OC)CCOCC4)c3)cc2-c2ccccc2)cc1
InChIKey: QWTBQYLKKFHZCI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 488.56, ALogP 5.92, HBA 6, HBD 0, PSA 54.74, QED 0.31
Compound (SMILES): O=c1[nH]c2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: BMVNFJCUHHTZQU-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins using isocitrate as substrate in presence of NADP by diaphorase/resazurin coupled fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 449.72, ALogP 3.91, HBA 1, HBD 2, PSA 48.65, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NC2CCCC2)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)CC(C)(C)C)n1
InChIKey: VCPPHNZUQNGKME-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha expressed in Escherichia coli
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 480.66, ALogP 3.85, HBA 8, HBD 4, PSA 107.1, QED 0.45
Compound (SMILES): NC[C@@H]1CC[C@H]2CN(c3nc(N)n4nc(-c5ccco5)nc4n3)CCN2C1
InChIKey: DYWSRIKBZVIJHQ-RYUDHWBXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 369.43, ALogP 0.22, HBA 10, HBD 2, PSA 127.63, QED 0.67
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4cccc5cnccc45)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: LBDWEHSOAXQGLV-HKUYNNGSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 497.56, ALogP 2.89, HBA 11, HBD 1, PSA 123.73, QED 0.39
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]cnc2c1Br
InChIKey: LOEIRDBRYBHAJB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human CK2alpha using RRRDDDSDDD substrate peptide by scintillation counter in presence of [32P]ATP
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 433.72, ALogP 4.61, HBA 1, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](CNc4ncccn4)CC[C@H]3C2)cc2nc(-c3ccco3)nn12
InChIKey: DSQLBFMGYPCTIQ-CVEARBPZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 446.52, ALogP 1.77, HBA 11, HBD 2, PSA 126.53, QED 0.47
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(OC(F)(F)F)cc4)n3)c2)CCOCC1
InChIKey: YZIJAVCWPFPPRX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 542.53, ALogP 6.81, HBA 6, HBD 0, PSA 54.74, QED 0.23
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2nc(N[C@H]3CCNC3)nc(N(C)CC(C)(C)C)n2)c1
InChIKey: YXDSUWPHIMTKHI-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha expressed in Escherichia coli
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.57, ALogP 2.47, HBA 9, HBD 4, PSA 116.33, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NO)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)CC(C)(C)C)n1
InChIKey: AELHYFBIBMMUDF-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha expressed in Escherichia coli
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.54, ALogP 2.3, HBA 9, HBD 5, PSA 127.33, QED 0.33
Compound (SMILES): Nc1nc(N2CCN3C[C@H](COc4cccc5cnccc45)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: LBDWEHSOAXQGLV-MJGOQNOKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 497.56, ALogP 2.89, HBA 11, HBD 1, PSA 123.73, QED 0.39
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4ccccn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: XSSSZWNOKWNALH-HOTGVXAUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.5, ALogP 1.74, HBA 11, HBD 1, PSA 123.73, QED 0.48
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](CNCc4ccc(F)cc4F)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: WMQUITKHVXQQNT-QAPCUYQASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.54, ALogP 2.33, HBA 10, HBD 2, PSA 113.64, QED 0.42
Compound (SMILES): Cc1nn(C)c(Cl)c1CN(Cc1c(C)nn(C)c1Cl)C[C@H]1CC[C@H]2CN(c3nc(N)n4nc(-c5ccco5)nc4n3)CCN2C1
InChIKey: CDSXPZHISTVUSW-UXHICEINSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 654.61, ALogP 3.36, HBA 14, HBD 1, PSA 140.49, QED 0.26
Compound (SMILES): CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: SLPJGDQJLTYWCI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 476.79, ALogP 4.68, HBA 2, HBD 1, PSA 31.92, QED 0.48
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(S(N)(=O)=O)cc4)n3)c2)CCOCC1
InChIKey: GUQAIXOPXQIGPX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 537.61, ALogP 4.56, HBA 7, HBD 1, PSA 105.67, QED 0.35
Compound (SMILES): Nc1nc(N2CCN3[C@@H](CO)CCC[C@H]3C2)cc2nc(-c3ccco3)nn12
InChIKey: BVHMECAORVFDFD-QWHCGFSZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.43, ALogP 1, HBA 9, HBD 2, PSA 108.95, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)NC(C)C)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)CC(C)(C)C)n1
InChIKey: WYTSROGBKFLLGN-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha expressed in Escherichia coli
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 454.62, ALogP 3.32, HBA 8, HBD 4, PSA 107.1, QED 0.48
Compound (SMILES): Nc1nc(N2CCN3C[C@H](COc4ccccn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: XSSSZWNOKWNALH-CVEARBPZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 447.5, ALogP 1.74, HBA 11, HBD 1, PSA 123.73, QED 0.48
Compound (SMILES): Nc1nc(N2CCN3C[C@H](COc4ccc5ccccc5n4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: KZEPGKSOBQLTNB-MJGOQNOKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 497.56, ALogP 2.89, HBA 11, HBD 1, PSA 123.73, QED 0.39
Compound (SMILES): Cc1nn(C)c(Cl)c1CNC[C@H]1CC[C@H]2CN(c3nc(N)n4nc(-c5ccco5)nc4n3)CCN2C1
InChIKey: VLARWIPUMWYZST-CVEARBPZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 512.02, ALogP 1.75, HBA 12, HBD 2, PSA 131.46, QED 0.39
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(C)c(C)c4)n3)c2)CCOCC1
InChIKey: ZLVGYQMTSKBKPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 486.59, ALogP 6.53, HBA 5, HBD 0, PSA 45.51, QED 0.3
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(Cl)c(Cl)c4)n3)c2)CCOCC1
InChIKey: GSMXOCMZRAYWSV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 527.42, ALogP 7.22, HBA 5, HBD 0, PSA 45.51, QED 0.25
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCN(C)CC3)n2)c1
InChIKey: NEWYDBNQBPEMGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha expressed in Escherichia coli
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 456.6, ALogP 2.45, HBA 9, HBD 2, PSA 98.75, QED 0.61
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCNCC3)n2)c1
InChIKey: GXGGUWUBVCDZOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha expressed in Escherichia coli
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 442.57, ALogP 2.11, HBA 9, HBD 3, PSA 107.54, QED 0.56
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4cc5ccccc5cn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: VYFAKYCVMRPFBH-PXNSSMCTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 497.56, ALogP 2.89, HBA 11, HBD 1, PSA 123.73, QED 0.39
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](CN(Cc4ccco4)Cc4ccco4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: NRGHFOSJRREENZ-UXHICEINSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 529.61, ALogP 3.15, HBA 12, HBD 1, PSA 131.13, QED 0.32
Compound (SMILES): COc1cc(F)cc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c1
InChIKey: VZFWOGVRKBWPKJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 44330 nM (pChEMBL 4.349999904632568)
Descriptors: MW 452.51, ALogP 4.67, HBA 6, HBD 0, PSA 70.42, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(COc3cccc([N+](=O)[O-])c3)cc2-c2ccccc2)cc1
InChIKey: JTASBVPEDOWYBH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.49, ALogP 4.43, HBA 7, HBD 0, PSA 104.33, QED 0.31
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCCN(C)CC3)n2)c1
InChIKey: CFXVMISMBBBSCO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha expressed in Escherichia coli
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 470.62, ALogP 2.84, HBA 9, HBD 2, PSA 98.75, QED 0.59
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCCNCC3)n2)c1
InChIKey: VVRZRWAFPSSXJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha expressed in Escherichia coli
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 456.6, ALogP 2.5, HBA 9, HBD 3, PSA 107.54, QED 0.54
Compound (SMILES): Nc1nc(N2CCN3C[C@H](COc4cc5ccccc5cn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: VYFAKYCVMRPFBH-XLIONFOSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 497.56, ALogP 2.89, HBA 11, HBD 1, PSA 123.73, QED 0.39
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4cccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: KHVFGJJNDRNHLI-HOTGVXAUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 447.5, ALogP 1.74, HBA 11, HBD 1, PSA 123.73, QED 0.48
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](CN(Cc4ccccn4)Cc4ccccn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: KBQGPLQKTKHTIL-QPPBQGQZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 551.66, ALogP 2.75, HBA 12, HBD 1, PSA 130.63, QED 0.31
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](CN(Cc4cccnc4)Cc4cccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: HNYJIMBAFFAEPW-RPWUZVMVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 551.66, ALogP 2.75, HBA 12, HBD 1, PSA 130.63, QED 0.31
Compound (SMILES): Nc1cc(N2CCN3C[C@@H](CO)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: NQHNXCOAFMEGDZ-STQMWFEESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 369.43, ALogP 0.86, HBA 9, HBD 2, PSA 108.95, QED 0.7
Compound (SMILES): Cc1ccc(C(N)=O)cc1Nc1nc(NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)nc(N2CCCN(C)CC2)n1
InChIKey: BSZZQKPYNWJFGE-ACRUOGEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha expressed in Escherichia coli
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 492.67, ALogP 3.65, HBA 8, HBD 3, PSA 112.3, QED 0.54
Compound (SMILES): Nc1cc(N2CCN3[C@@H](CO)CCC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: AJJBVAFBIRUTBT-QWHCGFSZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 369.43, ALogP 1, HBA 9, HBD 2, PSA 108.95, QED 0.7
Compound (SMILES): Nc1nc(N2CCN3[C@@H](CO)CCC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: NVJCHFPWEHYAGF-NWDGAFQWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.42, ALogP 0.4, HBA 10, HBD 2, PSA 121.84, QED 0.67
Compound (SMILES): Nc1cc(N2CCN3[C@@H](COc4cccnc4)CCC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: NVKOPDWEMXIWRT-DLBZAZTESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.52, ALogP 2.48, HBA 10, HBD 1, PSA 110.84, QED 0.49
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4ccncc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: LQXFZCGWDUOTIA-HOTGVXAUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.5, ALogP 1.74, HBA 11, HBD 1, PSA 123.73, QED 0.48
Compound (SMILES): Nc1nc(N2CCN3C[C@H](CN(Cc4cccnc4)Cc4cccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: HNYJIMBAFFAEPW-ZEQRLZLVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 551.66, ALogP 2.75, HBA 12, HBD 1, PSA 130.63, QED 0.31
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](CNCc4cccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: YUWUNBIALAFOFR-MSOLQXFVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 460.55, ALogP 1.45, HBA 11, HBD 2, PSA 126.53, QED 0.44
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](CO)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: ZKFSWKJIUQZEKQ-RYUDHWBXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 370.42, ALogP 0.25, HBA 10, HBD 2, PSA 121.84, QED 0.67
Compound (SMILES): Cc1ccc(C(N)=O)cc1Nc1nc(N)nc(NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)n1
InChIKey: PHIMSHRJTQBOPK-KKUMJFAQSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha expressed in Escherichia coli
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 395.51, ALogP 3.09, HBA 7, HBD 4, PSA 131.84, QED 0.59
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4ccccc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: UCYOUFWURNXRNU-IRXDYDNUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 446.52, ALogP 2.34, HBA 10, HBD 1, PSA 110.84, QED 0.49
Compound (SMILES): Nc1cc(N2CCN3C[C@@H](COc4ccccc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: KCBHYTGVXJMZQY-ROUUACIJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 445.53, ALogP 2.95, HBA 9, HBD 1, PSA 97.95, QED 0.5
Compound (SMILES): Nc1nc(N2CCN3C[C@H](COc4ccncc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: LQXFZCGWDUOTIA-CVEARBPZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 447.5, ALogP 1.74, HBA 11, HBD 1, PSA 123.73, QED 0.48
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCc1cccc(C(=O)O)c1
InChIKey: SUKPQDCQTRREQV-IALFWVKVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 373.49, ALogP 3.81, HBA 3, HBD 2, PSA 77.84, QED 0.46
Compound (SMILES): CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1C
InChIKey: WFQHVWNFYYLZHM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 490.82, ALogP 4.69, HBA 3, HBD 0, PSA 21.06, QED 0.43
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](CN(Cc4ccncc4)Cc4ccncc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: JADPCYBCKXAUQF-RPWUZVMVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 551.66, ALogP 2.75, HBA 12, HBD 1, PSA 130.63, QED 0.31
Compound (SMILES): Cc1ccc(C(N)=O)cc1Nc1nc(NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)nc(N[C@H]2CCNC2)n1
InChIKey: SPEWOUCEHPGLAZ-VJANTYMQSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha expressed in Escherichia coli
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 464.62, ALogP 3.28, HBA 8, HBD 5, PSA 129.88, QED 0.4
Compound (SMILES): Cc1ccc(C(N)=O)cc1Nc1nc(NCCc2ccc(F)cc2)nc(N[C@H]2CCNC2)n1
InChIKey: DJPJVJSMYBLIDO-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha expressed in Escherichia coli
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 450.52, ALogP 2.59, HBA 8, HBD 5, PSA 129.88, QED 0.34
Compound (SMILES): C[C@@H](Nc1nccc(Cl)c1NC(=O)CC#N)c1ccc(-c2cccc(F)c2-c2nnn(C)n2)cc1
InChIKey: OMBKLIDWTOUDSR-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-arg10, leu9-kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 490.93, ALogP 4.76, HBA 8, HBD 2, PSA 121.41, QED 0.38
Compound (SMILES): COc1ccc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc1OC
InChIKey: JRCSJLWBWPGQBW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.54, ALogP 4.54, HBA 7, HBD 0, PSA 79.65, QED 0.38
Compound (SMILES): COCCn1c(SCc2ccc([S+](C)[O-])cc2)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1
InChIKey: VDBUJLOWEAMLSC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 538.67, ALogP 5.39, HBA 7, HBD 1, PSA 92.1, QED 0.22
Compound (SMILES): C[C@@H](Nc1nccc(Cl)c1NC(=O)CC#N)c1ccc(-c2cccc(F)c2-c2nnnn2C)cc1
InChIKey: LDODQIRPEQMWDH-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-arg10, leu9-kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 490.93, ALogP 4.76, HBA 8, HBD 2, PSA 121.41, QED 0.38
Compound (SMILES): Nc1nc(NC[C@@H]2CC[C@@H]3CN(Cc4ccc(F)cc4F)CCN3C2)cc2nc(-c3ccco3)nn12
InChIKey: PBCJOWCRGLEVGM-QFBILLFUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 494.55, ALogP 3.25, HBA 9, HBD 2, PSA 100.75, QED 0.42
Compound (SMILES): COCCCn1c(SCc2ccc([S+](C)[O-])cc2)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1
InChIKey: VLQSWNYTLLLMNB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 1306 nM (pChEMBL 5.880000114440918)
Descriptors: MW 552.7, ALogP 5.78, HBA 7, HBD 1, PSA 92.1, QED 0.14
Compound (SMILES): C[C@@H](Nc1nccc(Cl)c1NC(=O)CC#N)c1ccc(-c2cccc(F)c2C(F)(F)F)cc1
InChIKey: QKZDJLVLJDLOGQ-CYBMUJFWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-arg10, leu9-kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 476.86, ALogP 6.59, HBA 4, HBD 2, PSA 77.81, QED 0.39
Compound (SMILES): COC(=O)c1nc(Cl)c(N2CCN3C[C@H](CNc4nc(N)n5nc(-c6ccco6)nc5n4)CC[C@@H]3C2)nc1N
InChIKey: ZWAOHIHABZNLAE-QWHCGFSZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 555, ALogP 1.19, HBA 15, HBD 3, PSA 191.74, QED 0.29
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SCc3ccc([S+](C)[O-])cc3)n2CCOCCO)ccn1
InChIKey: WHQIEESVZMAZJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38 alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.7, ALogP 4.75, HBA 8, HBD 2, PSA 112.33, QED 0.14
Compound (SMILES): COC(=O)c1ccc(C)cc1-c1ccc([C@@H](C)Nc2nccc(C)c2NC(=O)CC#N)cc1
InChIKey: HHMJLNAXDAMZDZ-GOSISDBHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-arg10, leu9-kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 442.52, ALogP 5.18, HBA 6, HBD 2, PSA 104.11, QED 0.49
Compound (SMILES): C[C@@H](Nc1nccc(Cl)c1NC(=O)CC#N)c1ccc(-c2cccc(F)c2C#N)cc1
InChIKey: ZKNSQMRSBCQXFM-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-arg10, leu9-kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.87, ALogP 5.44, HBA 5, HBD 2, PSA 101.6, QED 0.54