lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(N2CCN(C(=O)C(C)C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: RTXBYXZOKLASPV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 481.98, ALogP 3.91, HBA 6, HBD 1, PSA 87.66, QED 0.57
Compound (SMILES): Cc1nc(N2CCN(C(=O)C(C)C)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: TZZOHEWIWJHRCC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 531.54, ALogP 4.16, HBA 7, HBD 1, PSA 96.89, QED 0.49
Compound (SMILES): Cc1nc(N2CCN(C(=O)CC(C)C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: IKCPBWACRZGARJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 496.01, ALogP 4.3, HBA 6, HBD 1, PSA 87.66, QED 0.53
Compound (SMILES): COCC(=O)N1CCN(c2nc(C)c3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2)CC1
InChIKey: OKSOWONTXQDTDA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 483.96, ALogP 2.9, HBA 7, HBD 1, PSA 96.89, QED 0.55
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: QHXFJXDNPWAFLV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 479.97, ALogP 3.67, HBA 6, HBD 1, PSA 87.66, QED 0.58
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: VBVNXVROVHGMMF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 529.52, ALogP 3.91, HBA 7, HBD 1, PSA 96.89, QED 0.5
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CCC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: YIYQKPIFAYQUCR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 494, ALogP 4.06, HBA 6, HBD 1, PSA 87.66, QED 0.56
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CCC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: CZHSVOUPKZDEAX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 543.55, ALogP 4.3, HBA 7, HBD 1, PSA 96.89, QED 0.47
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CCCC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: HXVFGDMHKQJMQN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 508.02, ALogP 4.45, HBA 6, HBD 1, PSA 87.66, QED 0.53
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CCCCC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: NATQXVOVEHJDPW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 522.05, ALogP 4.84, HBA 6, HBD 1, PSA 87.66, QED 0.5
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccccc3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: GVLCVOHVQYOSEG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 516, ALogP 4.57, HBA 6, HBD 1, PSA 87.66, QED 0.4
Compound (SMILES): Cc1nc(N2CCCCC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: PTQMJIIDCSMCJT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 410.91, ALogP 4.6, HBA 5, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): Cc1nc(N2CCC(O)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: BIQUSPAOXOOXCY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 426.9, ALogP 3.57, HBA 6, HBD 2, PSA 87.58, QED 0.65
Compound (SMILES): COC1CCN(c2nc(C)c3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2)CC1
InChIKey: UALREEQUXGIYOP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 440.93, ALogP 4.22, HBA 6, HBD 1, PSA 76.58, QED 0.62
Compound (SMILES): Cc1nc(N2CCC(O)CC2)nc2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc12
InChIKey: QLQCFHCKXODTFI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.96, ALogP 4.35, HBA 6, HBD 2, PSA 87.58, QED 0.6
Compound (SMILES): Cc1nc(N2CCC(C(=O)NC(C)C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: PUKCRVYBPKTZCS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 496.01, ALogP 4.35, HBA 6, HBD 2, PSA 96.45, QED 0.51
Compound (SMILES): Cc1nc(N2CCC(C(=O)NC(C)C)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: OXPOYCKRLRTTTK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 545.56, ALogP 4.6, HBA 7, HBD 2, PSA 105.68, QED 0.43
Compound (SMILES): Cc1nc(N2CCC(C(=O)N(C)C)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: BIZJZDNIMGZFMO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 531.54, ALogP 4.16, HBA 7, HBD 1, PSA 96.89, QED 0.49
Compound (SMILES): Cc1nc(N2CCC(C(=O)NC3CC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: XAQPGFPHOPGQIV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 543.55, ALogP 4.35, HBA 7, HBD 2, PSA 105.68, QED 0.44
Compound (SMILES): Cc1nc(N2CCC(C(N)=O)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: JMARNXKZCXBSOK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 503.48, ALogP 3.56, HBA 7, HBD 2, PSA 119.67, QED 0.51
Compound (SMILES): Cc1nc(N2CCC(C(=O)C3CC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: FICDGJCIJUMGGC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 528.53, ALogP 5.05, HBA 7, HBD 1, PSA 93.65, QED 0.44
Compound (SMILES): Cc1nc(N2CCC(N)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: SMFQUUUKVWCGTO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 425.92, ALogP 3.54, HBA 6, HBD 2, PSA 93.37, QED 0.65
Compound (SMILES): Cc1nc(N2CCC(N)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: KAHBEUKJRZVFSH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 475.47, ALogP 3.78, HBA 7, HBD 2, PSA 102.6, QED 0.56
Compound (SMILES): Cc1nc(N2CCC(NC(=O)C(C)C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: QOXMPPKHWQUOCP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 496.01, ALogP 4.35, HBA 6, HBD 2, PSA 96.45, QED 0.51
Compound (SMILES): Cc1nc(N2CCC(NC(=O)NC(C)C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: JUAIFEVEDGYHPP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 511.03, ALogP 4.29, HBA 6, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): Cc1nc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: XLARMCNJVYOFFY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.01, ALogP 4.67, HBA 6, HBD 1, PSA 70.59, QED 0.55
Compound (SMILES): CN(C(=O)Nc1ccn(-c2ccccc2F)n1)[C@H]1CC[C@]2(CC1)OC(=O)c1ccccc12
InChIKey: IKWWELSQGVMGIG-ONEIWYMKSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in insect Sf9 membranes
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 434.47, ALogP 4.48, HBA 5, HBD 1, PSA 76.46, QED 0.62
Compound (SMILES): CN(C(=O)Nc1ccn(-c2ccccc2F)n1)[C@H]1CC[C@@]2(CC1)OC(=O)c1ccccc12
InChIKey: IKWWELSQGVMGIG-BCTVQRCUSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in insect Sf9 membranes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 434.47, ALogP 4.48, HBA 5, HBD 1, PSA 76.46, QED 0.62
Compound (SMILES): O=C(Nc1ccn(-c2ccccc2F)n1)NC1CCC2(CC1)OC(=O)c1ccncc12
InChIKey: KJAMUHYOZCKXHQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in insect Sf9 membranes
Measurement: Ki = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 421.43, ALogP 3.54, HBA 6, HBD 2, PSA 98.14, QED 0.63
Compound (SMILES): CN(C(=O)Nc1ccn(-c2ccccc2F)n1)[C@H]1CC[C@]2(CC1)OCc1ccccc12
InChIKey: UFWSAYGCUHFGGW-OWWJJEGGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in insect Sf9 membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 420.49, ALogP 4.84, HBA 4, HBD 1, PSA 59.39, QED 0.66
Compound (SMILES): CN(C(=O)Nc1ccn(-c2ccccc2F)n1)[C@H]1CC[C@]2(CC1)COc1ccccc12
InChIKey: NXMMWFXEQNBGJS-WVQHILGCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in insect Sf9 membranes
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.49, ALogP 4.75, HBA 4, HBD 1, PSA 59.39, QED 0.67
Compound (SMILES): CN(C(=O)Nc1ccn(-c2ccccc2F)n1)[C@H]1CC[C@@]2(CC1)Cc1ccccc1C(=O)O2
InChIKey: HOYPAJGPUOBEMZ-HMRCJKRNSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in insect Sf9 membranes
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 448.5, ALogP 4.57, HBA 5, HBD 1, PSA 76.46, QED 0.6
Compound (SMILES): CN(C(=O)Nc1ccn(-c2ccccc2F)n1)[C@H]1CC[C@@]2(CC1)Cc1cnccc1C(=O)O2
InChIKey: CXATWLVOEUMHKK-SMQSCJQKSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in insect Sf9 membranes
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 449.49, ALogP 3.96, HBA 6, HBD 1, PSA 89.35, QED 0.61
Compound (SMILES): CN(C(=O)Nc1cnc(-c2ccccc2)cn1)[C@H]1CC[C@]2(CC1)OC(=O)c1ccncc12
InChIKey: PZHDBZKHTKEPPX-SMQSCJQKSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in insect Sf9 membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 429.48, ALogP 4.01, HBA 6, HBD 1, PSA 97.31, QED 0.63
Compound (SMILES): CN(C(=O)Nc1cnc(-c2ccccc2)cn1)[C@H]1CC[C@@]2(CC1)OC(=O)c1ccncc12
InChIKey: PZHDBZKHTKEPPX-WVQHILGCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in insect Sf9 membranes
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 429.48, ALogP 4.01, HBA 6, HBD 1, PSA 97.31, QED 0.63
Compound (SMILES): CN(C(=O)Nc1cnc(-c2ccccc2)cn1)[C@H]1CC[C@@]2(CC1)Cc1cnccc1C(=O)O2
InChIKey: NQSPZNKGAABCDK-KJDSRRNHSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in insect Sf9 membranes
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 443.51, ALogP 4.1, HBA 6, HBD 1, PSA 97.31, QED 0.61
Compound (SMILES): CN(C(=O)Nc1cnc(-c2ccccc2)cn1)[C@H]1CC[C@@]2(CC1)Cc1ccccc1C(=O)O2
InChIKey: APWJYBHZNGCNDH-ZVWHWTBFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in insect Sf9 membranes
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 442.52, ALogP 4.7, HBA 5, HBD 1, PSA 84.42, QED 0.59
Compound (SMILES): CCN(C(=O)Nc1cnc(-c2ccccc2)cn1)[C@H]1CC[C@@]2(CC1)Cc1ccccc1C(=O)O2
InChIKey: KPKHQVBMIDIXAG-ZSQTZEJBSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in insect Sf9 membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 456.55, ALogP 5.09, HBA 5, HBD 1, PSA 84.42, QED 0.55
Compound (SMILES): O=C1O[C@]2(CC[C@@H](N(CC(F)(F)F)C(=O)Nc3cnc(-c4ccccc4)cn3)CC2)Cc2ccccc21
InChIKey: DQBWVCDHPKHCRO-ZVWHWTBFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in insect Sf9 membranes
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 510.52, ALogP 5.63, HBA 5, HBD 1, PSA 84.42, QED 0.46
Compound (SMILES): O=C(CC1CCC2(CC1)Cc1ccccc1C(=O)O2)Nc1cnc(-c2ccccc2)cn1
InChIKey: KQQQQQJZYKEBPJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in insect Sf9 membranes
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 427.5, ALogP 4.81, HBA 5, HBD 1, PSA 81.18, QED 0.6
Compound (SMILES): N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BRDWIEOJOWJCLU-LTGWCKQJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase using sshRNA template preincubated for 5 mins followed by compound addition and measured after 90 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 291.27, ALogP -1.86, HBA 9, HBD 4, PSA 149.92, QED 0.5
Compound (SMILES): C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DUADFEIIDXPYEK-LTGWCKQJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase using sshRNA template preincubated for 5 mins followed by compound addition and measured after 90 mins
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.28, ALogP -1.36, HBA 8, HBD 4, PSA 126.13, QED 0.53
Compound (SMILES): N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: DFVPCNAMNAPBCX-LTGWCKQJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp expressed in Escherichia coli BL21 (DE3) cells incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 531.2, ALogP -1.51, HBA 14, HBD 7, PSA 289.51, QED 0.19
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(Cl)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: VPUFQSGUFCOEEC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K after 3 hrs by luciferase based chemiluminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 519.88, ALogP 3.91, HBA 7, HBD 2, PSA 76.21, QED 0.51
Compound (SMILES): Cc1nc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)C(C)Oc3ccc(Cl)cc3)cc12
InChIKey: PQPMJTCWFPFGAC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 494.04, ALogP 5.06, HBA 6, HBD 1, PSA 70.59, QED 0.52
Compound (SMILES): Cc1nc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc12
InChIKey: VNZZEVIBFGYDGA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.07, ALogP 5.45, HBA 6, HBD 1, PSA 70.59, QED 0.48
Compound (SMILES): Cc1nc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: UGBAVCHVXLWGAY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 529.56, ALogP 4.92, HBA 7, HBD 1, PSA 79.82, QED 0.47
Compound (SMILES): Cc1nc(N2CCC(N3CCOCC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: FXOJSGMTYREKGV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 545.56, ALogP 4.16, HBA 8, HBD 1, PSA 89.05, QED 0.47
Compound (SMILES): Cc1nc(N2CCC(N3CCCC3=O)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: BFJHXQVIPAUQOC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 543.55, ALogP 4.45, HBA 7, HBD 1, PSA 96.89, QED 0.47
Compound (SMILES): Cc1nc(N2CCC(C)(O)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: RYQOIJFVLVAMNR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 440.93, ALogP 3.96, HBA 6, HBD 2, PSA 87.58, QED 0.62
Compound (SMILES): CCC1(O)CCN(c2nc(C)c3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2)CC1
InChIKey: YYAGULWMROZPSR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 454.96, ALogP 4.35, HBA 6, HBD 2, PSA 87.58, QED 0.58
Compound (SMILES): CCC1(O)CCN(c2nc(C)c3cc(NC(=O)COc4ccc(OC(F)(F)F)cc4)ccc3n2)CC1
InChIKey: DOOFTVIGMHIZKY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 504.51, ALogP 4.6, HBA 7, HBD 2, PSA 96.81, QED 0.49
Compound (SMILES): Cc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: VNLCVMLMBFTCQK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 516.52, ALogP 4.6, HBA 7, HBD 2, PSA 96.81, QED 0.47
Compound (SMILES): Cc1nc(N2CCC(O)(C3CCC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: CRNUKQBVMDGJSZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 530.55, ALogP 4.99, HBA 7, HBD 2, PSA 96.81, QED 0.44
Compound (SMILES): Cc1nc(N2CCC(O)(C3CCCCC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: UQFJSPHVWZDNLB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 558.6, ALogP 5.77, HBA 7, HBD 2, PSA 96.81, QED 0.38
Compound (SMILES): Cc1nc(N2CCC(O)(C(N)=O)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: MMHXXYWJJXMTSW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 519.48, ALogP 2.67, HBA 8, HBD 3, PSA 139.9, QED 0.43
Compound (SMILES): Cc1nc(N2CCC(O)(c3ccccc3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: PWJPGXZXFPAFTM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 552.55, ALogP 5.34, HBA 7, HBD 2, PSA 96.81, QED 0.32
Compound (SMILES): Cc1nc(N2CCC(O)(c3ccc(F)cc3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: JJCJCHICGRXGFD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 570.54, ALogP 5.48, HBA 7, HBD 2, PSA 96.81, QED 0.28
Compound (SMILES): Cc1nc(N2CCC(O)(c3cccc(F)c3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: MFBIXPUCLVRBKR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 570.54, ALogP 5.48, HBA 7, HBD 2, PSA 96.81, QED 0.28
Compound (SMILES): Cc1nc(N2CCC(O)(c3ccc(F)cn3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: LJLZIZYPEHICQG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 571.53, ALogP 4.88, HBA 8, HBD 2, PSA 109.7, QED 0.3
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccccc3)n2)cc1OC
InChIKey: PLMKHFRTYBNXNN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 409.47, ALogP 3.94, HBA 9, HBD 0, PSA 88.09, QED 0.42
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)CNC(=O)Cc3ccc(cc3)CC(=O)NCc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: XNDGXBNDCNRYDE-IOLBBIBUSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin by dixon plot method
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 813.98, ALogP 3.08, HBA 7, HBD 7, PSA 212.44, QED 0.09
Compound (SMILES): N=C(N)NCc1cccc(C[C@H](NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)C(=O)NCc2ccc(C(=N)N)cc2)c1
InChIKey: HJCCPKALMCCVEK-SAIUNTKASA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin by dixon plot method
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 740.89, ALogP 2.51, HBA 7, HBD 9, PSA 253.44, QED 0.05
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCC(=O)NCc3cccc(c3)CNC(=O)CC[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: DBLYNSSCIKMVDW-WUFINQPMSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin by dixon plot method
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 661.79, ALogP 1.07, HBA 7, HBD 7, PSA 212.44, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)CNC(=O)CN3CCN(CC3)CC(=O)NCc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: IHGDLTOMAAIKHD-QPPIDDCLSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin by dixon plot method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 822.01, ALogP 0.91, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)CNC(=O)Cc3ccc(cc3)CC(=O)NCc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: UIBUHBYTPNMHCK-IOLBBIBUSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin by dixon plot method
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 813.98, ALogP 3.08, HBA 7, HBD 7, PSA 212.44, QED 0.09
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)CNC(=O)CN3CCN(CC3)CC(=O)NCc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: UPFBONOEYAFXQG-QPPIDDCLSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin by dixon plot method
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 822.01, ALogP 0.91, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)CNC(=O)Cc3cccc(c3)CC(=O)NCc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: MLVTZWQEWUGCSC-IOLBBIBUSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin by dixon plot method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 813.98, ALogP 3.08, HBA 7, HBD 7, PSA 212.44, QED 0.09
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)OCC=CCOc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: XWJGZMVWOIPRDB-SZAHLOSFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin by dixon plot method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 681.82, ALogP 3.37, HBA 7, HBD 5, PSA 172.7, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)OCCCCOc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: HFYJVMKRIIAVFV-SZAHLOSFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin by dixon plot method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 683.83, ALogP 3.6, HBA 7, HBD 5, PSA 172.7, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cn(nn3)Cc3cccc(c3)Cn3cc(nn3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: BKSCOHJNKDJECO-XZWHSSHBSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin by dixon plot method
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 681.78, ALogP 0.64, HBA 11, HBD 5, PSA 215.66, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cn(nn3)Cc3cccc(n3)Cn3cc(nn3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: PODBMIDYMFKRKE-URLMMPGGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin by dixon plot method
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 682.77, ALogP 0.03, HBA 12, HBD 5, PSA 228.55, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cn(nn3)Cc3cccc([n+]3[O-])Cn3cc(nn3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: JHMXQSCNNYBMEN-URLMMPGGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin by dixon plot method
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 698.77, ALogP -0.73, HBA 12, HBD 5, PSA 242.6, QED 0.06
Compound (SMILES): CCCCCCCCNC(=O)[C@@H](Cc1ccc(OCc2ccncc2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: ZBCXDUNUUKRQSV-ONDZYYNLSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin by dixon plot method
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 522.73, ALogP 4.93, HBA 5, HBD 3, PSA 106.34, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: NHJDWYLZIAQUSI-UDIDDNNKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin by dixon plot method
Measurement: Ki = 3.08 nM (pChEMBL 8.510000228881836)
Descriptors: MW 682.8, ALogP -2.95, HBA 10, HBD 11, PSA 311.64, QED 0.03
Compound (SMILES): O=C(CC[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)C1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: UWVIZLOHFWAKKC-MNGKLMTLSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin by dixon plot method
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1041.17
Compound (SMILES): CCOc1cc(NCCN2CCCC2)c(C)c(N2CCN(c3ncnc4[nH]nc(Br)c34)CC2)c1
InChIKey: HNGORDVZNLENER-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K after 3 hrs by luciferase based chemiluminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 529.49, ALogP 3.66, HBA 8, HBD 2, PSA 85.44, QED 0.46
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(OCC(C)C)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: VWBUFACHINJXSO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K after 3 hrs by luciferase based chemiluminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 557.54, ALogP 4.29, HBA 8, HBD 2, PSA 85.44, QED 0.4
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(C(=O)Nc2ccccc2)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: CSWJHPQUGVGBIV-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K after 3 hrs by luciferase based chemiluminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 604.56, ALogP 4.51, HBA 8, HBD 3, PSA 105.31, QED 0.27
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(COCC(F)(F)F)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: YJOVRFFTOQUZOT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K after 3 hrs by luciferase based chemiluminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 597.48, ALogP 4.34, HBA 8, HBD 2, PSA 85.44, QED 0.38
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(CCC(C)(C)C)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: BZWINHLDUBAFJC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K after 3 hrs by luciferase based chemiluminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 569.6, ALogP 5.24, HBA 7, HBD 2, PSA 76.21, QED 0.38
Compound (SMILES): Cc1noc(-c2cc(NCCN3CCCC3)c(C)c(N3CCN(c4ncnc5[nH]nc(Br)c45)CC3)c2)n1
InChIKey: HGCQHRUBKWVKHA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K after 3 hrs by luciferase based chemiluminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 567.5, ALogP 3.62, HBA 10, HBD 2, PSA 115.13, QED 0.34
Compound (SMILES): COC(=O)c1cc(NCCN2CCCC2)c(C)c(N2CCN(c3ncnc4[nH]nc(Br)c34)CC2)c1
InChIKey: UUZYXVMMMLOUNS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K after 3 hrs by luciferase based chemiluminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 543.47, ALogP 3.04, HBA 9, HBD 2, PSA 102.51, QED 0.44
Compound (SMILES): CCC(=O)c1cc(NCCN2CCCC2)c(C)c(N2CCN(c3ncnc4[nH]nc(Br)c34)CC2)c1
InChIKey: DEJZGAXRKVTAOI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K after 3 hrs by luciferase based chemiluminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 541.5, ALogP 3.85, HBA 8, HBD 2, PSA 93.28, QED 0.42
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(C(=O)CCC(F)(F)F)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: IKBSEBRGSVFUHM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K after 3 hrs by luciferase based chemiluminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 609.5, ALogP 4.78, HBA 8, HBD 2, PSA 93.28, QED 0.34
Compound (SMILES): CN1CCc2nc(-c3cc4ccccc4[nH]c3=O)[nH]c2C1
InChIKey: OBLXNGPYONEFAL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 280.33, ALogP 1.91, HBA 3, HBD 2, PSA 64.78, QED 0.72
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1nc2c([nH]1)CN(Cc1ccccc1)CC2
InChIKey: YMUAJVIQUBQCRB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 356.43, ALogP 3.48, HBA 3, HBD 2, PSA 64.78, QED 0.59
Compound (SMILES): O=C(OCc1ccccc1)N1CCc2nc(-c3cc4ccccc4[nH]c3=O)[nH]c2C1
InChIKey: SCZTWGBAAOTPTP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 400.44, ALogP 3.61, HBA 4, HBD 2, PSA 91.08, QED 0.55
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1nc2c([nH]1)CN(C1CCNCC1)CC2
InChIKey: HQWRNVVREMOQBG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.44, ALogP 2.03, HBA 4, HBD 3, PSA 76.81, QED 0.66
Compound (SMILES): O=C(c1cccnc1)N1CCc2nc(-c3cc4ccccc4[nH]c3=O)[nH]c2C1
InChIKey: MPKIZKRLPKGJJP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.4, ALogP 2.51, HBA 4, HBD 2, PSA 94.74, QED 0.57
Compound (SMILES): O=C(c1cccnc1)N1CCc2nc(-c3cc4c(F)cccc4[nH]c3=O)[nH]c2C1
InChIKey: UDWJTQCHBDTSFN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.39, ALogP 2.65, HBA 4, HBD 2, PSA 94.74, QED 0.55
Compound (SMILES): O=C(c1cccnc1)N1CCc2nc(-c3cc4cc(F)ccc4[nH]c3=O)[nH]c2C1
InChIKey: YBOJYRLDNAYSID-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 389.39, ALogP 2.65, HBA 4, HBD 2, PSA 94.74, QED 0.55
Compound (SMILES): O=C(c1ccncc1)N1CCc2nc(-c3cc4ccccc4[nH]c3=O)[nH]c2C1
InChIKey: KUOBIUHDTBDDNJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.4, ALogP 2.51, HBA 4, HBD 2, PSA 94.74, QED 0.57
Compound (SMILES): O=C(c1ccncc1)N1CCc2nc(-c3cc4c(F)cccc4[nH]c3=O)[nH]c2C1
InChIKey: CRKWQAPCRGNYRI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 389.39, ALogP 2.65, HBA 4, HBD 2, PSA 94.74, QED 0.55
Compound (SMILES): O=C(c1ccncc1)N1CCc2nc(-c3cc4cc(F)ccc4[nH]c3=O)[nH]c2C1
InChIKey: ZPOKSLXILOTPCR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 389.39, ALogP 2.65, HBA 4, HBD 2, PSA 94.74, QED 0.55
Compound (SMILES): O=C(c1ccc(CN2CCCCC2)cc1)N1CCc2nc(-c3cc4ccccc4[nH]c3=O)[nH]c2C1
InChIKey: HYKATHJWLKEHDK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 467.57, ALogP 4.1, HBA 4, HBD 2, PSA 85.09, QED 0.47
Compound (SMILES): O=C(c1ccc(CN2CCCCC2)cc1)N1CCc2nc(-c3cc4cc(F)ccc4[nH]c3=O)[nH]c2C1
InChIKey: VDTAJUONJQNBDK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 485.56, ALogP 4.24, HBA 4, HBD 2, PSA 85.09, QED 0.45
Compound (SMILES): CCN(CC)CC(=O)N1CCc2nc(-c3cc4ccccc4[nH]c3=O)[nH]c2C1
InChIKey: RQGUPHJEOWSBER-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 379.46, ALogP 2.14, HBA 4, HBD 2, PSA 85.09, QED 0.71
Compound (SMILES): O=C(CN1CCOCC1)N1CCc2nc(-c3cc4ccccc4[nH]c3=O)[nH]c2C1
InChIKey: BYWAUOHPIDSUKD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 393.45, ALogP 1.14, HBA 5, HBD 2, PSA 94.32, QED 0.7
Compound (SMILES): O=C(CN1CCOCC1)N1CCc2nc(-c3cc4c(F)cccc4[nH]c3=O)[nH]c2C1
InChIKey: WXLOUPFVBXOPMI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 411.44, ALogP 1.27, HBA 5, HBD 2, PSA 94.32, QED 0.68
Compound (SMILES): O=C(CN1CCOCC1)N1CCc2nc(-c3cc4cc(F)ccc4[nH]c3=O)[nH]c2C1
InChIKey: JBFOKCOEBPSFTM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 411.44, ALogP 1.27, HBA 5, HBD 2, PSA 94.32, QED 0.68
Compound (SMILES): O=C(CN1CCOCC1)N1CCc2nc(-c3cc4cc(Cl)ccc4[nH]c3=O)[nH]c2C1
InChIKey: FEYPDWSWWAVZNZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 427.89, ALogP 1.79, HBA 5, HBD 2, PSA 94.32, QED 0.66
Compound (SMILES): COc1ccc2[nH]c(=O)c(-c3nc4c([nH]3)CN(C(=O)CN3CCOCC3)CC4)cc2c1
InChIKey: MBRQAIDZJYYWHV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 423.47, ALogP 1.14, HBA 6, HBD 2, PSA 103.55, QED 0.65
Compound (SMILES): CN1CCN(CC(=O)N2CCc3nc(-c4cc5ccccc5[nH]c4=O)[nH]c3C2)CC1
InChIKey: ILUQGGICXALFTC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.49, ALogP 1.05, HBA 5, HBD 2, PSA 88.33, QED 0.68
Compound (SMILES): CN1CCN(CC(=O)N2CCc3nc(-c4cc5c(F)cccc5[nH]c4=O)[nH]c3C2)CC1
InChIKey: URSJNUUKAPJIJZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 424.48, ALogP 1.19, HBA 5, HBD 2, PSA 88.33, QED 0.66
Compound (SMILES): CN1CCN(CC(=O)N2CCc3nc(-c4cc5cc(F)ccc5[nH]c4=O)[nH]c3C2)CC1
InChIKey: GYSWSMFLEVRYIP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 424.48, ALogP 1.19, HBA 5, HBD 2, PSA 88.33, QED 0.66
Compound (SMILES): CN1CCN(CC(=O)N2CCc3nc(-c4cc5cc(Cl)ccc5[nH]c4=O)[nH]c3C2)CC1
InChIKey: IYMIUJNWBCGQGI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 440.94, ALogP 1.7, HBA 5, HBD 2, PSA 88.33, QED 0.65
Compound (SMILES): COc1ccc2[nH]c(=O)c(-c3nc4c([nH]3)CN(C(=O)CN3CCN(C)CC3)CC4)cc2c1
InChIKey: MGMQJDRQKSPJAX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 436.52, ALogP 1.06, HBA 6, HBD 2, PSA 97.56, QED 0.63
Compound (SMILES): O=C(CN1CCCCC1)N1CCc2nc(-c3cc4ccccc4[nH]c3=O)[nH]c2C1
InChIKey: HBKAFCKKZPDRIZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.48, ALogP 2.29, HBA 4, HBD 2, PSA 85.09, QED 0.72
Compound (SMILES): O=C(CN1CCCCC1)N1CCc2nc(-c3cc4c(F)cccc4[nH]c3=O)[nH]c2C1
InChIKey: PTMJZVUVIWPFOH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 kinase domain by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 409.47, ALogP 2.43, HBA 4, HBD 2, PSA 85.09, QED 0.7