lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](O)[C@@H]2OC)O[C@H](CO)[C@H]1OP(=O)(O)O
InChIKey: RQHFYFFOUMTMEV-QJHQUMTCSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 cells coexpressed with human MD2/CD14 assessed as activation of NFkappaB signaling after 20 to 24 hrs by NFkappaB reporter assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1689.37
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SC2CCOC2=O)nc1
InChIKey: ZREGDSVYDRWNER-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 332.36, ALogP 2.88, HBA 5, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCNC2=C3C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC2=O)C3=O)cc(OC)c1OC
InChIKey: IQFIFIMIRUVGSQ-IAQSXBTISA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of GA-FITC binding to human recombinant Hsp90alpha incubated for 5 hrs by fluorescence polarization assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 865.03, ALogP 4.77, HBA 13, HBD 5, PSA 223.07, QED 0.07
Compound (SMILES): COc1ccc(-c2c(C(=O)NC3CCN(S(C)(=O)=O)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: KDSTWUUMLDUNDV-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 521.98, ALogP 3.24, HBA 8, HBD 3, PSA 142.2, QED 0.45
Compound (SMILES): CCNC(=O)N1CCC(NC(=O)c2noc(-c3cc(Cl)c(O)cc3O)c2-c2ccc(OC)cc2)CC1
InChIKey: IXYGIIBGSMZJMY-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 514.97, ALogP 4.01, HBA 7, HBD 4, PSA 137.16, QED 0.39
Compound (SMILES): COc1ccc(-c2c(C(=O)NC3CCN(Cc4ccncc4)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: YXMBLKCXYORPJJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 535, ALogP 4.87, HBA 8, HBD 3, PSA 120.95, QED 0.31
Compound (SMILES): COc1ccc(-c2c(C(=O)NC3CCN(Cc4ccc(Cl)cc4Cl)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: BQKIJENXHZFRRG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 602.9, ALogP 6.78, HBA 7, HBD 3, PSA 108.06, QED 0.21
Compound (SMILES): COc1ccc(CN2CCC(NC(=O)c3noc(-c4cc(Cl)c(O)cc4O)c3-c3ccc(OC)cc3)CC2)cc1
InChIKey: YDCQPNSQDQCBFM-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 564.04, ALogP 5.48, HBA 8, HBD 3, PSA 117.29, QED 0.26
Compound (SMILES): COc1ccc(-c2c(C(=O)NC3CCN(CC(C)C)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: FIDDBBSOQKUFGA-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 500, ALogP 4.93, HBA 7, HBD 3, PSA 108.06, QED 0.42
Compound (SMILES): COc1ccc(-c2c(C(=O)NC3CCN(CC4CC4)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: ZHMRBKJCNFNYIU-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 497.98, ALogP 4.69, HBA 7, HBD 3, PSA 108.06, QED 0.43
Compound (SMILES): COc1ccc(-c2c(/C=C/C(=O)N3CCN(c4ccccc4)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: KRLCZHLHZYSEQW-VAWYXSNFSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 1916 nM (pChEMBL 5.71999979019165)
Descriptors: MW 532, ALogP 5.44, HBA 7, HBD 2, PSA 99.27, QED 0.32
Compound (SMILES): COc1ccc(-c2c(/C=C/C(=O)N3CCN(c4ccccc4OC)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: RQHOVOFQMVYWSJ-VAWYXSNFSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 562.02, ALogP 5.45, HBA 8, HBD 2, PSA 108.5, QED 0.29
Compound (SMILES): COc1ccc(-c2c(/C=C/C(=O)N3CCN(c4ccc(OC)cc4)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: HWNXAJFCFCOXRG-VAWYXSNFSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 562.02, ALogP 5.45, HBA 8, HBD 2, PSA 108.5, QED 0.29
Compound (SMILES): COc1ccc(-c2c(/C=C/C(=O)N3CCN(c4cccc(OC)c4)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: YJJKWAZEMDORLO-ZHACJKMWSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 562.02, ALogP 5.45, HBA 8, HBD 2, PSA 108.5, QED 0.29
Compound (SMILES): COc1ccc(-c2c(/C=C/C(=O)N3CCN(c4ccccn4)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: GEORNVLXKJHPKE-MDZDMXLPSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 532.98, ALogP 4.84, HBA 8, HBD 2, PSA 112.16, QED 0.34
Compound (SMILES): COc1ccc(-c2c(/C=C/C(=O)N3CCN(c4ncccn4)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: GUKZWFYFMZKXFG-BQYQJAHWSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 533.97, ALogP 4.23, HBA 9, HBD 2, PSA 125.05, QED 0.35
Compound (SMILES): COc1ccc(-c2c(/C=C/C(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: CONHCIJQLZAEDT-CMDGGOBGSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 4306 nM (pChEMBL 5.369999885559082)
Descriptors: MW 600.89, ALogP 6.75, HBA 7, HBD 2, PSA 99.27, QED 0.24
Compound (SMILES): COc1ccc(-c2c(/C=C/C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: DOFOHLIDQOVGDS-MDZDMXLPSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 2369 nM (pChEMBL 5.619999885559082)
Descriptors: MW 599.99, ALogP 6.46, HBA 7, HBD 2, PSA 99.27, QED 0.25
Compound (SMILES): COc1ccccc1N1CCN(C(=O)/C=C/c2noc(-c3cc(Cl)c(O)cc3O)c2-c2ccc(O)cc2)CC1
InChIKey: SICRPGFNFVPIKM-ZHACJKMWSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 548, ALogP 5.15, HBA 8, HBD 3, PSA 119.5, QED 0.28
Compound (SMILES): COc1ccc(N2CCN(C(=O)/C=C/c3noc(-c4cc(Cl)c(O)cc4O)c3-c3ccc(O)cc3)CC2)cc1
InChIKey: HBNCYAPMSNHKGC-ZHACJKMWSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 548, ALogP 5.15, HBA 8, HBD 3, PSA 119.5, QED 0.28
Compound (SMILES): COc1cccc(N2CCN(C(=O)/C=C/c3noc(-c4cc(Cl)c(O)cc4O)c3-c3ccc(O)cc3)CC2)c1
InChIKey: YPRFHQADDZVCKY-MDZDMXLPSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 548, ALogP 5.15, HBA 8, HBD 3, PSA 119.5, QED 0.28
Compound (SMILES): O=C(/C=C/c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(O)cc1)N1CCN(c2ccccn2)CC1
InChIKey: BEJPKJRTOYTNEK-CMDGGOBGSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 518.96, ALogP 4.54, HBA 8, HBD 3, PSA 123.16, QED 0.33
Compound (SMILES): O=C(/C=C/c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(O)cc1)N1CCN(c2ncccn2)CC1
InChIKey: ZPJHXZDMLBZMJK-VOTSOKGWSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 519.95, ALogP 3.93, HBA 9, HBD 3, PSA 136.05, QED 0.33
Compound (SMILES): O=C(/C=C/c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(O)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: GJOOIZHFPGHQPL-BQYQJAHWSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 1417 nM (pChEMBL 5.849999904632568)
Descriptors: MW 586.86, ALogP 6.45, HBA 7, HBD 3, PSA 110.27, QED 0.23
Compound (SMILES): O=C(/C=C/c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(O)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: JIKHLDSUVNJFPJ-CMDGGOBGSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 2949 nM (pChEMBL 5.53000020980835)
Descriptors: MW 585.97, ALogP 6.16, HBA 7, HBD 3, PSA 110.27, QED 0.24
Compound (SMILES): O=C(c1c[nH]c2ccccc2c1=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: XBEAXEHFZLGHEG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 368.44, ALogP 4.37, HBA 2, HBD 1, PSA 53.17, QED 0.57
Compound (SMILES): O=C(Nc1ccc2cc[nH]c2c1)c1c[nH]c2ccccc2c1=O
InChIKey: XPRGZRFECLBYKZ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508del mutant expressed in mouse NIH-3T3 cells after 30 mins by fluorescent voltage sensing optical assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 303.32, ALogP 3.26, HBA 2, HBD 3, PSA 77.75, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: WQMSWWQUUDQCDN-LEAZDLGRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 672.82, ALogP -1.44, HBA 10, HBD 10, PSA 301.38, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: GYOUUFBTNKLMDK-BIHRQFPBSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 738.88, ALogP -1, HBA 11, HBD 12, PSA 330.4, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: YXFPBFNFMATBRQ-BIHRQFPBSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 722.88, ALogP -0.7, HBA 10, HBD 11, PSA 310.17, QED 0.03
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: LWSARCPBFHBSFR-NWZJSZKRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 681.82, ALogP -0.24, HBA 10, HBD 11, PSA 287.31, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: NTPXWWJBHRPNJK-CAMMJAKZSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 674.84, ALogP -1.93, HBA 10, HBD 13, PSA 328.98, QED 0.03
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: CWONXXSKOMNCJK-CAMMJAKZSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 603.75, ALogP -0.14, HBA 9, HBD 8, PSA 248.27, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: DXBXFMGUSXIICV-SDADXPQNSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 0.092 nM (pChEMBL 10.039999961853027)
Descriptors: MW 577.67, ALogP -2.2, HBA 10, HBD 9, PSA 268.5, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: ANOXPFVQQFERLB-PZYJALBSSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 14.67 nM (pChEMBL 7.829999923706055)
Descriptors: MW 762.9, ALogP 0.38, HBA 10, HBD 12, PSA 320.17, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: PUQNZQBNSIATMI-WNHJNPCNSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 658.79, ALogP -1.83, HBA 10, HBD 10, PSA 301.38, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: WUVZRGBAJWADEI-LAQRGFTBSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 604.74, ALogP -1.45, HBA 10, HBD 9, PSA 274.29, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)c1nc2ccccc2s1
InChIKey: PPZMTPFBZSVVTC-JSRHHAARSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 7.98 nM (pChEMBL 8.100000381469727)
Descriptors: MW 743.92, ALogP 2.13, HBA 10, HBD 10, PSA 241.2, QED 0.02
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: IBLAVZWCQYPXLH-RLAGABBFSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 31.54 nM (pChEMBL 7.5)
Descriptors: MW 716.86, ALogP 2.08, HBA 10, HBD 9, PSA 245.64, QED 0.03
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: VJPPADPJUXWEMC-MTZHBSBLSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 776.97, ALogP 4.02, HBA 8, HBD 9, PSA 236.76, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: ZDNWCMWWKFDLIE-LEAZDLGRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 647.81, ALogP -1.17, HBA 10, HBD 11, PSA 287.31, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: YIQJMJSYXAKORA-OPEMAFOOSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 653.81, ALogP 0.62, HBA 10, HBD 9, PSA 251.43, QED 0.04
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: CHZHWZAKWGFQNL-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 416.48, ALogP 4.26, HBA 7, HBD 1, PSA 91.85, QED 0.69
Compound (SMILES): CC(C)(C)C#Cc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: HBGLVJABBICLQC-RUZDIDTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.48, ALogP 4.24, HBA 6, HBD 1, PSA 82.62, QED 0.61
Compound (SMILES): CC(C)(C)CCc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: MSMLICOHMGLKMX-RUZDIDTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 414.51, ALogP 4.82, HBA 6, HBD 1, PSA 82.62, QED 0.66
Compound (SMILES): CC(C)(O)C#Cc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: QGAWXOQEXMZKDG-XMMPIXPASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.45, ALogP 2.96, HBA 7, HBD 2, PSA 102.85, QED 0.6
Compound (SMILES): COC(C)(C)C#Cc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: RUIBVXOIMNQJGF-RUZDIDTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.48, ALogP 3.61, HBA 7, HBD 1, PSA 91.85, QED 0.63
Compound (SMILES): NC1=N[C@]2(CO1)c1cc(C3=CCOCC3)ccc1Oc1ccc(-c3cncnc3)cc12
InChIKey: NZVBDKMMLGEBPO-XMMPIXPASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.45, ALogP 3.64, HBA 7, HBD 1, PSA 91.85, QED 0.69
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1Oc1ccc(N3CCOCC3)cc12
InChIKey: QJHYHSYBJXSVDI-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 415.45, ALogP 2.67, HBA 8, HBD 1, PSA 95.09, QED 0.69
Compound (SMILES): CC1(C)CN(c2ccc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cncnc4)ccc2O3)CCO1
InChIKey: QPHLVXZLURTAQR-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 443.51, ALogP 3.45, HBA 8, HBD 1, PSA 95.09, QED 0.65
Compound (SMILES): NC1=N[C@]2(CO1)c1cc(OCC3CCCCC3)ccc1Oc1ccc(-c3cncnc3)cc12
InChIKey: IDHCWOUPGCDUGN-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 442.52, ALogP 4.8, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): CC(C)(O)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: LEHZUIOYZVNHKP-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 418.45, ALogP 2.99, HBA 8, HBD 2, PSA 112.08, QED 0.67
Compound (SMILES): COC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: YCSZGOYPORRCOH-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.48, ALogP 3.64, HBA 8, HBD 1, PSA 101.08, QED 0.66
Compound (SMILES): CC(C)(F)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: FBJBTFVUBFBZJR-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.44, ALogP 3.96, HBA 7, HBD 1, PSA 91.85, QED 0.69
Compound (SMILES): CC(C)(C#N)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: JUKKJWQRMMAXPV-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 427.46, ALogP 3.77, HBA 8, HBD 1, PSA 115.64, QED 0.67
Compound (SMILES): CC1(COc2ccc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cncnc4)ccc2O3)COC1
InChIKey: ANMFEOXBXPWDED-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 430.46, ALogP 3.25, HBA 8, HBD 1, PSA 101.08, QED 0.68
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3ccccn3)ccc1O2
InChIKey: GIYVJINEXDOFJS-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 415.49, ALogP 4.87, HBA 6, HBD 1, PSA 78.96, QED 0.66
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3ccncc3)ccc1O2
InChIKey: NESVKGZXFAMOSA-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 415.49, ALogP 4.87, HBA 6, HBD 1, PSA 78.96, QED 0.66
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3)ccc1O2
InChIKey: CFYIXTOTEZGNDR-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.49, ALogP 4.87, HBA 6, HBD 1, PSA 78.96, QED 0.66
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3ccc(F)nc3)ccc1O2
InChIKey: KZTWANLURUNJBS-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 433.48, ALogP 5.01, HBA 6, HBD 1, PSA 78.96, QED 0.59
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncc(C#N)c3)ccc1O2
InChIKey: BNJWMFYATZFMQM-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.5, ALogP 4.74, HBA 7, HBD 1, PSA 102.75, QED 0.63
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncc(F)c3)ccc1O2
InChIKey: NFNUDBUGUZLOPA-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.48, ALogP 5.01, HBA 6, HBD 1, PSA 78.96, QED 0.63
Compound (SMILES): COc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(OCC(C)(C)C)ccc2O3)c1
InChIKey: ZTVRKPQAQQUAMM-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.52, ALogP 4.88, HBA 7, HBD 1, PSA 88.19, QED 0.62
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: VYAYZDDTWIKQLE-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 433.48, ALogP 5.01, HBA 6, HBD 1, PSA 78.96, QED 0.59
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3c(F)ccnc3F)ccc1O2
InChIKey: TUOGSKJOBUQMQI-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 451.47, ALogP 5.15, HBA 6, HBD 1, PSA 78.96, QED 0.56
Compound (SMILES): CC1(COc2ccc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4)ccc2O3)COC1
InChIKey: SSKYJAODKCTZKZ-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.48, ALogP 3.86, HBA 7, HBD 1, PSA 88.19, QED 0.68
Compound (SMILES): CC1(COc2cc3c(cc2F)Oc2ccc(-c4cccnc4)cc2[C@@]32COC(N)=N2)COC1
InChIKey: QZKJVVRMYLAHNA-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.47, ALogP 4, HBA 7, HBD 1, PSA 88.19, QED 0.65
Compound (SMILES): CC1(COc2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4)ccc2O3)COC1
InChIKey: IBQPJQVHTHHEHN-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 447.47, ALogP 4, HBA 7, HBD 1, PSA 88.19, QED 0.65
Compound (SMILES): CC1(COc2ccc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4)cc(F)c2O3)COC1
InChIKey: GYJBCXIXODKGFZ-RUZDIDTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 447.47, ALogP 4, HBA 7, HBD 1, PSA 88.19, QED 0.65
Compound (SMILES): CC1(COc2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)COC1
InChIKey: LGJGOLQXJZLXOK-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as enhancement of fluorescence intensity
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 465.46, ALogP 4.14, HBA 7, HBD 1, PSA 88.19, QED 0.58
Compound (SMILES): CC(C)(F)COc1cc(F)c2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: FINMGPWGVROOTC-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 455.44, ALogP 4.85, HBA 6, HBD 1, PSA 78.96, QED 0.57
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(C3=CCCOC3)cc12
InChIKey: JJDOGEHWXAGFKG-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.44, ALogP 4.52, HBA 6, HBD 1, PSA 78.96, QED 0.58
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(C3=CCOCC3)cc12
InChIKey: UBJVRJGPVXTXQB-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.44, ALogP 4.52, HBA 6, HBD 1, PSA 78.96, QED 0.58
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(N3CCOCC3)cc12
InChIKey: IWIBSPRXMYPEGW-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 450.45, ALogP 3.56, HBA 7, HBD 1, PSA 82.2, QED 0.6
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(N3CC[C@H](F)C3)cc12
InChIKey: QACXZFDNMSEDFG-BSEYFRJRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 452.44, ALogP 4.27, HBA 6, HBD 1, PSA 72.97, QED 0.59
Compound (SMILES): Cn1cc(-c2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)cn1
InChIKey: IFYBRJDTTGNRIE-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 445.43, ALogP 4.12, HBA 7, HBD 1, PSA 87.55, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: YGWBHPMKUPHWND-LIOUDANOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1999.27
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: DGTKROVZJDRRNK-LDSOYGSKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 2461.78
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: BNKSKCYNVWSCMZ-FVSWKKOASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 2924.29
Compound (SMILES): CCCC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)COCC(=O)NCCCOCCOCCOCCCNC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: KGKQRSIZOWSMQQ-HYODOQFPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 2173.51
Compound (SMILES): CCCC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: DMLVQMSOWYFGMO-CUIRDXICSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1392.63
Compound (SMILES): CCCC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: LBPWMZGZENONIZ-FLXXYRKCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1711
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CCCC)C(=O)N[C@H]2CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3cnc[nH]3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: VAJPBXWNOPMJRQ-UWRCCEBVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 3476.97
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CCCC)C(=O)N[C@H]2CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3cnc[nH]3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: VXQNJYHDTLTXCO-GQMBUNJESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 3939.48
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](CCCC)C(=O)N[C@H]2CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3cnc[nH]3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: PKCBDTQGAJZELQ-BZLPOKPRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 3188.69
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](CCCC)C(=O)N[C@H]2CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3cnc[nH]3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: JSYOKZLUFVXCKM-COVOWDFISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 2407.82
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](CCCC)C(=O)N[C@H]2CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3cnc[nH]3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: KACXADCSMQLMAU-TZQOZEBZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 2726.19
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: TVXWEGYJEWLSQS-UPYVHXCQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 2955.35
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: MRMPTGSAABPDDZ-AJNZTQQNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 3417.85
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: RNKLHXWBKWMTCA-WKUCFVMISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 3880.36
Compound (SMILES): CCCC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: QOYWAMDZUFUNCA-FGBMVRGSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 3129.58
Compound (SMILES): CCCC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: GZWHRMCOFAZURY-HXGMXXFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 2348.7
Compound (SMILES): CCCC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: VQMAOZOZRVZBGG-IUYKMXANSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 2667.07
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KVKWHTWBOIYCAA-WNLLEEAASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1940.16