lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)nsc1NC(=O)[C@@H]1C[C@H]1C
InChIKey: LXZFJIRPRVGCDF-PRHODGIISA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Allosteric antagonist activity at human recombinant mGluR1 expressed in AV12 cells assessed as intracellular calcium concentration using Fluo-3 dye by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 306.82, ALogP 4.37, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cc1c(-c2ccc(Br)cc2)nsc1NC(=O)[C@@H]1C[C@H]1C
InChIKey: ZSBBASZUYKREPU-PRHODGIISA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Allosteric antagonist activity at human recombinant mGluR1 expressed in AV12 cells assessed as intracellular calcium concentration using Fluo-3 dye by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 351.27, ALogP 4.48, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Cc1c(-c2ccc(Cl)c(Cl)c2)nsc1NC(=O)[C@@H]1C[C@H]1C
InChIKey: NZLYIRGKYBTHNX-GMSGAONNSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Allosteric antagonist activity at human recombinant mGluR1 expressed in AV12 cells assessed as intracellular calcium concentration using Fluo-3 dye by FLIPR assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 341.26, ALogP 5.02, HBA 3, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): Cc1c(-c2ccc(C(C)(F)F)cc2)nsc1NC(=O)[C@@H]1C[C@H]1C
InChIKey: VAGHOXREOMUCLL-NOZJJQNGSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Allosteric antagonist activity at human recombinant mGluR1 expressed in AV12 cells assessed as intracellular calcium concentration using Fluo-3 dye by FLIPR assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 336.41, ALogP 4.82, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): Cc1c(-c2ccc(O)cc2)nsc1NC(=O)[C@@H]1C[C@H]1C
InChIKey: MJEBFQNRQDMUCQ-PRHODGIISA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Allosteric antagonist activity at human recombinant mGluR1 expressed in AV12 cells assessed as intracellular calcium concentration using Fluo-3 dye by FLIPR assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 288.37, ALogP 3.42, HBA 4, HBD 2, PSA 62.22, QED 0.91
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)OCCCCCCNC(=O)c3cc(Cl)c(C(=O)O)c(-c4c5cc(Cl)c(=O)c(Cl)c-5oc5c(Cl)c(O)c(Cl)cc45)c3Cl)O2)c(=O)[nH]c1=O
InChIKey: DSSAJUSUKQXQNG-LSNOIUEHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 4128.37
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)OCCCCCCNC(=O)c3cc(Cl)c(-c4c5cc(Cl)c(O)c(Cl)c5nc5c(Cl)c(O)c(Cl)cc45)c(C(=O)O)c3Cl)O2)c(=O)[nH]c1=O
InChIKey: OVWXODNMSYTYED-LSNOIUEHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 4127.38
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)OCCCCCCNC(=O)c3cc(Cl)c(C(=O)O)c(-c4c5cc(Cl)c(=O)cc-5oc5cc(O)c(Cl)cc45)c3Cl)O2)c(=O)[nH]c1=O
InChIKey: CTFNTCJGATYTOJ-IWYBIXNISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 4059.48
Compound (SMILES): COc1cc2c(-c3cc(C(=O)NCCCCCCOP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cc(C)c(=O)[nH]c5=O)C[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cc(C)c(=O)[nH]c5=O)C[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cc(C)c(=O)[nH]c5=O)C[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cc(C)c(=O)[nH]c5=O)C[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cc(C)c(=O)[nH]c5=O)C[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cc(C)c(=O)[nH]c5=O)C[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cc(C)c(=O)[nH]c5=O)C[C@@H]4O)ccc3C(=O)O)c3cc(OC)c(=O)c(Cl)c-3oc2c(Cl)c1O
InChIKey: GRTMMOOJPZKBCI-SMNKMMNRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 4050.64
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCCOCC(O)COP(=O)(O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO
InChIKey: AGZHRZPBUVXTIM-MUESLWMTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 3859.84
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCCOCC(O)COP(=O)(O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)O[C@@H]1C[C@@H](CO)N(C(=O)CCCCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)C1
InChIKey: ZDKPRJNNBVBBFL-CFVKYWFVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity expressed in Escherichia coli using 21-mer DNA and Mg2+ after 2 hrs by polyacrylamide gel electrophoresis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 4510.42
Compound (SMILES): CC(C)[C@H](C(=O)N1CCC(NCC2CC2)CC1)N1CC(=O)Nc2ccc(Oc3ccccc3)cc2C1=O
InChIKey: WCTXOTFLYBDTMX-HHHXNRCGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 504.63, ALogP 3.89, HBA 5, HBD 2, PSA 90.98, QED 0.57
Compound (SMILES): CC(C)[C@H](C(=O)NC1CCNCC1)N1CC(=O)Nc2ccc(Oc3ccccc3)cc2C1=O
InChIKey: DDHUQHFVGAOBLM-HSZRJFAPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.54, ALogP 2.77, HBA 5, HBD 3, PSA 99.77, QED 0.63
Compound (SMILES): CC(C)[C@H](C(=O)NC1CCN(C(=O)c2ccccc2)CC1)N1CC(=O)Nc2ccc(Oc3ccccc3)cc2C1=O
InChIKey: GWMCNVZCNBNPNP-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.65, ALogP 4.32, HBA 5, HBD 2, PSA 108.05, QED 0.45
Compound (SMILES): CC(C)[C@H](C[C@H]1CC[C@@H](NCc2ccccc2)CC1)N1CC(=O)Nc2ccc(Oc3ccccc3)cc2C1=O
InChIKey: XUYSXERACAJKTI-DHUXRJIASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 525.69, ALogP 6.64, HBA 4, HBD 2, PSA 70.67, QED 0.33
Compound (SMILES): CC(C)[C@H](C[C@H]1CC[C@@H](NCC2CC2)CC1)N1CC(=O)Nc2ccc(Oc3ccc(F)cc3F)cc2C1=O
InChIKey: JFXRLQRYPFZCPE-JQXZYWDBSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 525.64, ALogP 6.12, HBA 4, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): CC(C)[C@H](C[C@H]1CC[C@@H](NCC2CC2)CC1)N1CCCc2ccc(Oc3ccc(F)cc3F)cc2C1=O
InChIKey: JLJZFPHGPSTKIQ-TXOCWCCNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 510.67, ALogP 7.12, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): CC(C)[C@H](C[C@H]1CC[C@@H](NCC2CC2)CC1)N1CCc2ccc(Oc3ccc(F)cc3F)cc2C1=O
InChIKey: VSPFIKLXGAFKAO-VGKYISKLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 496.64, ALogP 6.73, HBA 3, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): CC(C)[C@H](C(=O)N1CCC(NCc2ccccc2)CC1)N1CC(=O)Nc2ccc(Oc3ccc(F)cc3F)cc2C1=O
InChIKey: VAVCNTJDAYDMCO-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1a receptor assessed as intracellular Ca2+ concentration by aequorin luminescent assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 576.64, ALogP 4.96, HBA 5, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc12
InChIKey: FEPKNBFNXRIIAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 430.35, ALogP 4.29, HBA 5, HBD 2, PSA 66.07, QED 0.61
Compound (SMILES): Brc1cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2c1NC1CCCC1
InChIKey: BYBRKTGRHXTQLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 484.44, ALogP 5.61, HBA 5, HBD 2, PSA 66.07, QED 0.46
Compound (SMILES): CN(C)CCCNc1c(Br)cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc12
InChIKey: WMTSXEYIPRFKBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 501.47, ALogP 4.62, HBA 6, HBD 2, PSA 69.31, QED 0.4
Compound (SMILES): CN(C)CCNc1c(Br)cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc12
InChIKey: FXSCHKQPTLUNQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 487.45, ALogP 4.23, HBA 6, HBD 2, PSA 69.31, QED 0.47
Compound (SMILES): Brc1cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2c1NCC1CCNCC1
InChIKey: BRHAIUXYHUZNFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 513.48, ALogP 4.66, HBA 6, HBD 3, PSA 78.1, QED 0.41
Compound (SMILES): Brc1cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2c1NCCC1CCNCC1
InChIKey: PBIZHXWVUCRCKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 527.51, ALogP 5.05, HBA 6, HBD 3, PSA 78.1, QED 0.36
Compound (SMILES): CNc1c(C#N)cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc12
InChIKey: XTLQSYDWFZFRGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 376.46, ALogP 3.4, HBA 6, HBD 2, PSA 89.86, QED 0.69
Compound (SMILES): Clc1c(Br)cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc12
InChIKey: AITCLJHEQHOUPD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 435.75, ALogP 4.91, HBA 4, HBD 1, PSA 54.04, QED 0.62
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3ccc(OC)cc3)nc12
InChIKey: UMRHQLYGORMCIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 333.19, ALogP 3.44, HBA 4, HBD 2, PSA 62.83, QED 0.77
Compound (SMILES): CCOc1ccc(-c2nc3c(NC)c(Br)cnc3[nH]2)cc1
InChIKey: FIASWBLFYIGRQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 347.22, ALogP 3.83, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3ccc(OC(C)C)cc3)nc12
InChIKey: SHXMHZWHWFGKIG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 361.24, ALogP 4.22, HBA 4, HBD 2, PSA 62.83, QED 0.73
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3ccc(O)cc3)nc12
InChIKey: AYIOMPFFUCURGC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 319.16, ALogP 3.13, HBA 4, HBD 3, PSA 73.83, QED 0.68
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3ccc(C(=O)O)cc3)nc12
InChIKey: ZNBXHMDTLSAOFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 347.17, ALogP 3.13, HBA 4, HBD 3, PSA 90.9, QED 0.68
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3ccc(S(C)(=O)=O)cc3)nc12
InChIKey: JWPPHAQXCHYGAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 381.26, ALogP 2.83, HBA 5, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3cccc(S(C)(=O)=O)c3)nc12
InChIKey: NMEDVSWWBXEVFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 381.26, ALogP 2.83, HBA 5, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3cccc(N)c3)nc12
InChIKey: JOPQBRQUFRAGQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 318.18, ALogP 3.01, HBA 4, HBD 3, PSA 79.62, QED 0.63
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3ccc(N)cc3)nc12
InChIKey: NZELJWLQMFWZDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 318.18, ALogP 3.01, HBA 4, HBD 3, PSA 79.62, QED 0.63
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3ccnc(N)c3)nc12
InChIKey: YOUNKSLLTJRACV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 319.17, ALogP 2.41, HBA 5, HBD 3, PSA 92.51, QED 0.67
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3ccc(OC)c(OC)c3)nc12
InChIKey: JCEOTSGAIZXXKN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 363.22, ALogP 3.45, HBA 5, HBD 2, PSA 72.06, QED 0.74
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3ccc(N4CCCC4)cc3)nc12
InChIKey: KZMRGZYTDOGXKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 372.27, ALogP 4.03, HBA 4, HBD 2, PSA 56.84, QED 0.73
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3ccc(N4CCOCC4)cc3)nc12
InChIKey: SCRGZHVPJJQKLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 388.27, ALogP 3.27, HBA 5, HBD 2, PSA 66.07, QED 0.72
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3ccc(OCCCN4CCOCC4)cc3)nc12
InChIKey: WSBFFVQWZREUMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 446.35, ALogP 3.53, HBA 6, HBD 2, PSA 75.3, QED 0.54
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc12
InChIKey: RGFQESUIRAABIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 432.32, ALogP 3.14, HBA 6, HBD 2, PSA 75.3, QED 0.62
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3ccc(OCCN4CCN(C)CC4)cc3)nc12
InChIKey: BFGUPTUEOURPQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 445.37, ALogP 3.06, HBA 6, HBD 2, PSA 69.31, QED 0.61
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3ccc(C(=O)NCCN4CCN(C)CC4)cc3)nc12
InChIKey: FUIFXIHDSHGQPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 472.39, ALogP 2.41, HBA 6, HBD 3, PSA 89.18, QED 0.51
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3cnn(C4CCN(C)CC4)c3)nc12
InChIKey: MERPPDGMBNDZGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 390.29, ALogP 2.89, HBA 6, HBD 2, PSA 74.66, QED 0.72
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3ccc4[nH]ncc4c3)nc12
InChIKey: PWWKDIFQICRXDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 343.19, ALogP 3.31, HBA 4, HBD 3, PSA 82.28, QED 0.52
Compound (SMILES): CNc1c(Br)cnc2[nH]c(-c3cnn(C)c3)nc12
InChIKey: CLBQXIZOZFIPRS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 307.16, ALogP 2.16, HBA 5, HBD 2, PSA 71.42, QED 0.76
Compound (SMILES): CNc1c(C(N)=O)cnc2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc12
InChIKey: OIBHGJXXSZPVAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 396.45, ALogP 1.48, HBA 7, HBD 3, PSA 118.39, QED 0.55
Compound (SMILES): CNc1c(Cl)cnc2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc12
InChIKey: LUAFLHQGGFUREA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 387.87, ALogP 3.03, HBA 6, HBD 2, PSA 75.3, QED 0.68
Compound (SMILES): CNc1ccnc2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc12
InChIKey: AYZDPOMQBWHYHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 353.43, ALogP 2.38, HBA 6, HBD 2, PSA 75.3, QED 0.71
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Br)cnc3[nH]2)cc1
InChIKey: WOTWXKACTZFRQE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 416.32, ALogP 3.81, HBA 5, HBD 3, PSA 74.86, QED 0.59
Compound (SMILES): COc1ccc(-c2nc3c(OCC4CCNCC4)c(Br)cnc3[nH]2)cc1
InChIKey: XVLUNMSWJVTNRP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 417.31, ALogP 3.77, HBA 5, HBD 2, PSA 72.06, QED 0.66
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(C)=O)c(Br)cnc3[nH]2)cc1
InChIKey: CFBXWHPXNROFFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 418.3, ALogP 3.33, HBA 5, HBD 3, PSA 91.93, QED 0.51
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C(C)C)c(Br)cnc3[nH]2)cc1
InChIKey: VLQLXNFFVREKBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.35, ALogP 3.97, HBA 5, HBD 3, PSA 91.93, QED 0.46
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C(C)(C)C)c(Br)cnc3[nH]2)cc1
InChIKey: CZBLMYRJPRLVRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 460.38, ALogP 4.36, HBA 5, HBD 3, PSA 91.93, QED 0.46
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CC4)c(Br)cnc3[nH]2)cc1
InChIKey: GFHRPONHRZBFNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 444.33, ALogP 3.72, HBA 5, HBD 3, PSA 91.93, QED 0.46
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4(CN)CC4)c(Br)cnc3[nH]2)cc1
InChIKey: XUELBKVSGYWSKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.38, ALogP 3.05, HBA 6, HBD 4, PSA 117.95, QED 0.36
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCC4)c(Br)cnc3[nH]2)cc1
InChIKey: DECBFIYBUIMGPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.36, ALogP 4.11, HBA 5, HBD 3, PSA 91.93, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3c(NCCCN(C)C(=O)C4CCC4)c(Br)cnc3[nH]2)cc1
InChIKey: OFEARPZEWOLQGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 472.39, ALogP 4.46, HBA 5, HBD 2, PSA 83.14, QED 0.47
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CC(O)C4)c(Br)cnc3[nH]2)cc1
InChIKey: WHHJYUVJNITNFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.36, ALogP 3.09, HBA 6, HBD 4, PSA 112.16, QED 0.37
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(Br)cnc3[nH]2)cc1
InChIKey: JUWVGQDRIAVTIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.39, ALogP 4.5, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)c4ccccc4)c(Br)cnc3[nH]2)cc1
InChIKey: GRIONNZJVZNNLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 480.37, ALogP 4.63, HBA 5, HBD 3, PSA 91.93, QED 0.32
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)c4cccnc4)c(Br)cnc3[nH]2)cc1
InChIKey: ZEEVDVUFURMNEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 481.35, ALogP 4.02, HBA 6, HBD 3, PSA 104.82, QED 0.33
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)c4cccs4)c(Br)cnc3[nH]2)cc1
InChIKey: NSNZIHNPWOUVQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 486.4, ALogP 4.69, HBA 6, HBD 3, PSA 91.93, QED 0.31
Compound (SMILES): Nc1cccc(-c2nc3c(NCCCNC(=O)C4CCC4)c(Br)cnc3[nH]2)c1
InChIKey: ZFQFDCSTGATGQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 443.35, ALogP 3.69, HBA 5, HBD 4, PSA 108.72, QED 0.33
Compound (SMILES): O=C(NCCCNc1c(Br)cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc12)C1CCC1
InChIKey: HYCRTUWVJJGNKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 555.52, ALogP 4.97, HBA 6, HBD 3, PSA 95.17, QED 0.29
Compound (SMILES): NC(=O)c1cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2c1NCCCNC(=O)C1CCC1
InChIKey: IUDBEIQBJIEKNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 519.65, ALogP 3.31, HBA 7, HBD 4, PSA 138.26, QED 0.27
Compound (SMILES): COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(C(N)=O)cnc3[nH]2)cc1
InChIKey: XHNAYNYWJBNROG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 436.52, ALogP 2.84, HBA 6, HBD 4, PSA 135.02, QED 0.38
Compound (SMILES): COc1ccccc1-c1nc2c(NCC(O)CNC(=O)C3CCC3)c(Br)cnc2[nH]1
InChIKey: QKAVQJBBCRMGMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 474.36, ALogP 3.09, HBA 6, HBD 4, PSA 112.16, QED 0.4
Compound (SMILES): COc1ccc(F)cc1-c1nc2c(NCCCNC(=O)C3CCC3)c(Br)cnc2[nH]1
InChIKey: RWFVTYXPQZEJCN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 476.35, ALogP 4.25, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): COc1cc(F)ccc1-c1nc2c(NCCCNC(=O)C3CCC3)c(Br)cnc2[nH]1
InChIKey: RYGAYBGVUQJRJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant TBK1 using 5FAM-AhxKRRAL(ps)VASLPGL as substrate by microfluidic mobility shift assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 476.35, ALogP 4.25, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): Nc1cncc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1
InChIKey: VJJMIHLDIPOSDI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 311.77, ALogP 4.85, HBA 4, HBD 2, PSA 60.17, QED 0.72
Compound (SMILES): Nc1ncnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: JSPXITPXMRLRIW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 313.75, ALogP 3.64, HBA 6, HBD 2, PSA 85.95, QED 0.76
Compound (SMILES): CNc1ncnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: WPKVHSUXXPBBIR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.78, ALogP 4.1, HBA 6, HBD 2, PSA 71.96, QED 0.73
Compound (SMILES): Clc1ccc(Oc2ccc(Nc3ncncn3)cc2)cc1
InChIKey: FEBMNBZUNMSALT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.73, ALogP 4.06, HBA 5, HBD 1, PSA 59.93, QED 0.79
Compound (SMILES): Nc1ccnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: XXQSOIJXIKSRGX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 312.76, ALogP 4.25, HBA 5, HBD 2, PSA 73.06, QED 0.75
Compound (SMILES): Nc1cc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)ncn1
InChIKey: PMCRSBYOMCFDQU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 312.76, ALogP 4.25, HBA 5, HBD 2, PSA 73.06, QED 0.75
Compound (SMILES): Nc1nccc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: QXBHEAFYUAPEIF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at human partially inactivated NaV 1.7 channel expressed in HEK293 cells by PatchXpress voltage patch clamp assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 312.76, ALogP 4.25, HBA 5, HBD 2, PSA 73.06, QED 0.75
Compound (SMILES): Cc1cncc(-c2cccc(C3(C4CC4)NC(=N)N(C)C3=O)c2)c1
InChIKey: FJJHRLCGQGECLA-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 320.4, ALogP 2.66, HBA 3, HBD 2, PSA 69.08, QED 0.91
Compound (SMILES): CN1C(=N)N[C@@](c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)C1=O
InChIKey: SZDQNTKTWBPIBH-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 340.81, ALogP 3, HBA 3, HBD 2, PSA 69.08, QED 0.9
Compound (SMILES): CN1C(=N)NC(c2ccccc2)(c2cccc(-c3ccccc3)c2)C1=O
InChIKey: LZIMGTBHFLKUPS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 341.41, ALogP 3.59, HBA 2, HBD 2, PSA 56.19, QED 0.76
Compound (SMILES): COc1cccc(-c2cccc(C3(c4ccccc4)NC(=N)N(C)C3=O)c2)c1
InChIKey: LRYKHTDVFXMHEH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 371.44, ALogP 3.6, HBA 3, HBD 2, PSA 65.42, QED 0.74
Compound (SMILES): COc1ccc(-c2cccc(C3(c4ccccc4)NC(=N)N(C)C3=O)c2)cc1
InChIKey: SUSACZGFHZKCNH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 371.44, ALogP 3.6, HBA 3, HBD 2, PSA 65.42, QED 0.74
Compound (SMILES): CCOc1cccc(-c2cccc(C3(c4ccccc4)NC(=N)N(C)C3=O)c2)c1
InChIKey: RSZKDIKHNMINHT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 385.47, ALogP 3.99, HBA 3, HBD 2, PSA 65.42, QED 0.7
Compound (SMILES): CN1C(=N)NC(c2ccccc2)(c2cccc(F)c2)C1=O
InChIKey: XEZWCKXEXWXVTI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 283.31, ALogP 2.07, HBA 2, HBD 2, PSA 56.19, QED 0.89
Compound (SMILES): Cc1cccc(C2(c3ccccc3)NC(=N)N(C)C2=O)c1
InChIKey: DASNJRUZVNGPCB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 279.34, ALogP 2.23, HBA 2, HBD 2, PSA 56.19, QED 0.89
Compound (SMILES): CN1C(=N)NC(c2ccccc2)(c2cccc(C#N)c2)C1=O
InChIKey: OYLIDUDLEDFVAK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 290.33, ALogP 1.8, HBA 3, HBD 2, PSA 79.98, QED 0.88
Compound (SMILES): CN1C(=N)NC(c2ccccc2)(c2cccc(-c3ccccn3)c2)C1=O
InChIKey: UDZQRBBAQQTCHO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 342.4, ALogP 2.99, HBA 3, HBD 2, PSA 69.08, QED 0.77
Compound (SMILES): CN1C(=N)NC(c2ccccc2)(c2cccc(-c3cccnc3)c2)C1=O
InChIKey: PNSQCPQDRVOKMA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 342.4, ALogP 2.99, HBA 3, HBD 2, PSA 69.08, QED 0.77
Compound (SMILES): CN1C(=N)NC(c2ccccc2)(c2cccc(-c3ccncc3)c2)C1=O
InChIKey: KIVMZYCSEHASSE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 342.4, ALogP 2.99, HBA 3, HBD 2, PSA 69.08, QED 0.77
Compound (SMILES): CN1C(=N)NC(c2ccccc2)(c2cccc(-c3cnccn3)c2)C1=O
InChIKey: OUONLRQZMMBMQK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 343.39, ALogP 2.38, HBA 4, HBD 2, PSA 81.97, QED 0.76
Compound (SMILES): Cc1cncc(-c2cccc(C3(c4ccccc4)NC(=N)N(C)C3=O)c2)c1
InChIKey: ODJFDRMLQDQXNY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 356.43, ALogP 3.3, HBA 3, HBD 2, PSA 69.08, QED 0.76
Compound (SMILES): CN1C(=N)NC(c2ccccc2)(c2cccc(-c3cncc(C#N)c3)c2)C1=O
InChIKey: YTGSOTHUMCQFKO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 367.41, ALogP 2.86, HBA 4, HBD 2, PSA 92.87, QED 0.74
Compound (SMILES): CN1C(=N)NC(c2ccccc2)(c2cccc(-c3cncc(F)c3)c2)C1=O
InChIKey: PJHJJBHBSXKTPY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 360.39, ALogP 3.13, HBA 3, HBD 2, PSA 69.08, QED 0.75
Compound (SMILES): CN1C(=N)NC(c2ccccc2)(c2cccc(-c3cncc(Cl)c3)c2)C1=O
InChIKey: WCLBHPJZARGGNQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 376.85, ALogP 3.64, HBA 3, HBD 2, PSA 69.08, QED 0.73
Compound (SMILES): COc1cccc(-c2cccc([C@@]3(c4ccccc4)NC(=N)N(C)C3=O)c2)c1
InChIKey: LRYKHTDVFXMHEH-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 371.44, ALogP 3.6, HBA 3, HBD 2, PSA 65.42, QED 0.74
Compound (SMILES): COc1cccc(-c2cccc([C@]3(c4ccccc4)NC(=N)N(C)C3=O)c2)c1
InChIKey: LRYKHTDVFXMHEH-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 371.44, ALogP 3.6, HBA 3, HBD 2, PSA 65.42, QED 0.74
Compound (SMILES): CN1C(=N)N[C@](c2ccccc2)(c2cccc(-c3cccnc3)c2)C1=O
InChIKey: PNSQCPQDRVOKMA-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 342.4, ALogP 2.99, HBA 3, HBD 2, PSA 69.08, QED 0.77
Compound (SMILES): CN1C(=N)N[C@@](c2ccccc2)(c2cccc(-c3cccnc3)c2)C1=O
InChIKey: PNSQCPQDRVOKMA-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 342.4, ALogP 2.99, HBA 3, HBD 2, PSA 69.08, QED 0.77