lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCCc2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
InChIKey: MHKGSTKSSIONSS-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.59, ALogP 3.48, HBA 7, HBD 2, PSA 125.9, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1/C=C/C(=O)O
InChIKey: GCOZSBWIAFKZQX-FMIVXFBMSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.93, ALogP 4.5, HBA 5, HBD 3, PSA 121.8, QED 0.4
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COc2ccc(C(=O)Nc3ccn(CC(=O)O)n3)cc21
InChIKey: SCEXJIWXZQCHQB-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.9, ALogP 2.43, HBA 8, HBD 2, PSA 140.06, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(C)c1cc(C(=O)Nc2nc(CC(=O)O)cs2)cc2c1OCO2
InChIKey: JUJRMDZBUGOSTC-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 28440.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 539.98, ALogP 3.24, HBA 9, HBD 2, PSA 144.36, QED 0.44
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(C)c1cc(C(=O)Nc2ccc(C(=O)O)cc2)cc2c1OCCO2
InChIKey: AIYTYTJQWAVDKR-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 20704.4 nM (pChEMBL 4.679999828338623)
Descriptors: MW 532.96, ALogP 3.9, HBA 7, HBD 2, PSA 131.47, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(C)c1cc(C(=O)Nc2nc(CC(=O)O)cs2)cc2c1OCCO2
InChIKey: DJWVYXYXJFWWQZ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 554, ALogP 3.28, HBA 9, HBD 2, PSA 144.36, QED 0.43
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1cn(CSC)c2ccc(C(=O)Nc3ccccc3)cc12
InChIKey: BKMXUQWYNXFYSK-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.03, ALogP 5.71, HBA 6, HBD 1, PSA 77.4, QED 0.35
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(C)c1cc(C(=O)Nc2ccc(C(=O)O)cc2)cc2c1OCO2
InChIKey: QCAIATYUPWBWBC-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 17840 nM (pChEMBL 4.75)
Descriptors: MW 518.93, ALogP 3.85, HBA 7, HBD 2, PSA 131.47, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1cn(CCCC(=O)O)c2ccc(C(=O)Nc3ccccc3)cc12
InChIKey: POMUHZKFRFXXJO-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 38636.4 nM (pChEMBL 4.409999847412109)
Descriptors: MW 527, ALogP 5.25, HBA 6, HBD 2, PSA 114.7, QED 0.31
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1cn(CCO)c2ccc(C(=O)Nc3ccccc3)cc12
InChIKey: NCWONHRTAACBPJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.96, ALogP 4.38, HBA 6, HBD 2, PSA 97.63, QED 0.41
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1cn(CCCO)c2ccc(C(=O)Nc3ccccc3)cc12
InChIKey: UCTOSKYSRZCOBW-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.99, ALogP 4.77, HBA 6, HBD 2, PSA 97.63, QED 0.36
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1cn(CS(C)(=O)=O)c2ccc(C(=O)Nc3ccccc3)cc12
InChIKey: IGJWPRADFYIFEG-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 533.03, ALogP 4.39, HBA 7, HBD 1, PSA 111.54, QED 0.38
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1C[C@@H](C(=O)O)Oc2ccc(C(=O)Nc3ccccc3)cc21
InChIKey: MRGASHUHZSZKCI-FQEVSTJZSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.93, ALogP 3.64, HBA 6, HBD 2, PSA 122.24, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1C[C@H](C(=O)O)Oc2ccc(C(=O)Nc3ccccc3)cc21
InChIKey: MRGASHUHZSZKCI-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.93, ALogP 3.64, HBA 6, HBD 2, PSA 122.24, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccn(CC(=O)O)n3)cc21
InChIKey: OLHXVXIIZXIVFH-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.93, ALogP 2.63, HBA 7, HBD 2, PSA 130.83, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1nn(CC(=O)O)c2ccc(C(=O)Nc3ccccc3)cc12
InChIKey: NSHLTXCVINMXAE-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.93, ALogP 3.87, HBA 7, HBD 2, PSA 127.59, QED 0.39
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1nn(CCC(=O)O)c2ccc(C(=O)Nc3ccccc3)cc12
InChIKey: XXETWHKBTUWLQK-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.96, ALogP 4.26, HBA 7, HBD 2, PSA 127.59, QED 0.36
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccn(CC(=O)O)n3)cc21
InChIKey: NBZDTJGOTQUVAC-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.92, ALogP 2.47, HBA 8, HBD 2, PSA 140.06, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1nn(C)c2ccc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)cc12
InChIKey: KRRWQSJRPVXWCX-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 21338.2 nM (pChEMBL 4.670000076293945)
Descriptors: MW 534.38, ALogP 4.67, HBA 7, HBD 2, PSA 127.59, QED 0.37
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2n[nH]c3ccc(C(=O)Nc4ccccc4)cc23)c1
InChIKey: YEVDWRJNLWOYSN-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.48, ALogP 4.26, HBA 4, HBD 2, PSA 91.92, QED 0.53
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2nn(CC(=O)O)c3ccc(C(=O)Nc4ccccc4)cc23)c1
InChIKey: DIASYCYUIVCXKK-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.52, ALogP 3.82, HBA 6, HBD 2, PSA 118.36, QED 0.45
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2nn(CCC(=O)O)c3ccc(C(=O)Nc4ccccc4)cc23)c1
InChIKey: GULCGVXWRSHQRM-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.54, ALogP 4.21, HBA 6, HBD 2, PSA 118.36, QED 0.41
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2n[nH]c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc23)c1
InChIKey: UKESESCPFXDHLN-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 1358.6 nM (pChEMBL 5.869999885559082)
Descriptors: MW 449.49, ALogP 3.96, HBA 5, HBD 3, PSA 129.22, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2nn(C)c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc23)c1
InChIKey: WIGCXEHYECGMJM-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 2457.2 nM (pChEMBL 5.610000133514404)
Descriptors: MW 463.52, ALogP 3.97, HBA 6, HBD 2, PSA 118.36, QED 0.46
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Cc2ccc(C(=O)Nc3ccccc3)cc21
InChIKey: RJUPEMVWYXHOMS-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.96, ALogP 4.05, HBA 5, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): Cc1cc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)n(C)n1
InChIKey: XICJCDGEJSUKCI-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.45, ALogP 2.65, HBA 6, HBD 1, PSA 88.93, QED 0.74
Compound (SMILES): O=C(O)c1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)c1
InChIKey: LYRSLKXGTGAITP-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 22974.2 nM (pChEMBL 4.639999866485596)
Descriptors: MW 422.51, ALogP 4.64, HBA 5, HBD 1, PSA 79.73, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1
InChIKey: BEOGUFGMUFJKJR-OAQYLSRUSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 1864.8 nM (pChEMBL 5.730000019073486)
Descriptors: MW 456.59, ALogP 4.35, HBA 6, HBD 0, PSA 76.57, QED 0.55
Compound (SMILES): COC(=O)c1cccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)n1
InChIKey: RYOHLMHLHSGVEP-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 16818.9 nM (pChEMBL 4.769999980926514)
Descriptors: MW 437.52, ALogP 4.12, HBA 7, HBD 0, PSA 81.62, QED 0.54
Compound (SMILES): O=C1Cc2cc(-c3csc([C@H]4CCCCN4C(=O)COc4ccccc4)n3)ccc2N1
InChIKey: PTQCXGJMSZCDQW-OAQYLSRUSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 686.3 nM (pChEMBL 6.159999847412109)
Descriptors: MW 433.53, ALogP 4.44, HBA 5, HBD 1, PSA 71.53, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1
InChIKey: XDDLUKKQWPIFMZ-JOCHJYFZSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 3678.9 nM (pChEMBL 5.429999828338623)
Descriptors: MW 435.55, ALogP 4.9, HBA 5, HBD 1, PSA 71.53, QED 0.6
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(O)cc2)cs1
InChIKey: LHGZCIQTHRRGMJ-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.5, ALogP 4.65, HBA 5, HBD 1, PSA 62.66, QED 0.68
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc3c(c2)OCO3)cs1
InChIKey: VXSBWVSQPKPQMR-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 55988.2 nM (pChEMBL 4.25)
Descriptors: MW 422.51, ALogP 4.67, HBA 6, HBD 0, PSA 60.89, QED 0.6
Compound (SMILES): N#Cc1ccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1
InChIKey: YJGXHNXYHSBYDO-OAQYLSRUSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 41553.4 nM (pChEMBL 4.380000114440918)
Descriptors: MW 403.51, ALogP 4.81, HBA 5, HBD 0, PSA 66.22, QED 0.61
Compound (SMILES): N#Cc1cccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: ZNMMBZHPEMZRNC-OAQYLSRUSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 6549.7 nM (pChEMBL 5.179999828338623)
Descriptors: MW 403.51, ALogP 4.81, HBA 5, HBD 0, PSA 66.22, QED 0.61
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(Cl)nc2)cs1
InChIKey: CMFXZVMCJZPDBH-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 62081 nM (pChEMBL 4.210000038146973)
Descriptors: MW 413.93, ALogP 4.99, HBA 5, HBD 0, PSA 55.32, QED 0.55
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(Br)s2)cs1
InChIKey: JPERMPKPWQPJBP-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 47865.8 nM (pChEMBL 4.320000171661377)
Descriptors: MW 463.42, ALogP 5.77, HBA 5, HBD 0, PSA 42.43, QED 0.48
Compound (SMILES): O=C(O)c1cccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)n1
InChIKey: CJFFGATUESSIRW-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 81340.9 nM (pChEMBL 4.090000152587891)
Descriptors: MW 423.49, ALogP 4.04, HBA 6, HBD 1, PSA 92.62, QED 0.64
Compound (SMILES): NC(=O)c1ccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1
InChIKey: BOAJFRPORILFEL-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 18939.8 nM (pChEMBL 4.71999979019165)
Descriptors: MW 421.52, ALogP 4.04, HBA 5, HBD 1, PSA 85.52, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)cc1
InChIKey: JYLJLCYOMKXDOT-JOCHJYFZSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.55, ALogP 4.9, HBA 5, HBD 1, PSA 71.53, QED 0.6
Compound (SMILES): O=C(COc1ccccc1)NS(=O)(=O)Cc1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)cc1
InChIKey: VDXQKXRNQCIGCM-MUUNZHRXSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 2384.8 nM (pChEMBL 5.619999885559082)
Descriptors: MW 605.74, ALogP 4.97, HBA 8, HBD 1, PSA 114.9, QED 0.26
Compound (SMILES): O=C(COc1ccccc1)OCc1cc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)ccn1
InChIKey: FNYUKZIQSAXWAZ-HHHXNRCGSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 44791.6 nM (pChEMBL 4.349999904632568)
Descriptors: MW 543.65, ALogP 5.46, HBA 8, HBD 0, PSA 90.85, QED 0.25
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2n[nH]c3ccccc23)n1
InChIKey: PQGIBCBRNQMWHR-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 6229.7 nM (pChEMBL 5.210000038146973)
Descriptors: MW 418.52, ALogP 4.82, HBA 5, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccc(C(F)(F)F)nc2)n1
InChIKey: RDAVNELCVURVQQ-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.48, ALogP 5.36, HBA 5, HBD 0, PSA 55.32, QED 0.53
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccc(C(F)(F)F)cn2)n1
InChIKey: GMUOPGMWJPEKSD-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 49827.1 nM (pChEMBL 4.300000190734863)
Descriptors: MW 447.48, ALogP 5.36, HBA 5, HBD 0, PSA 55.32, QED 0.53
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2cnccn2)n1
InChIKey: RHUHUOHVJHBDQF-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 32687 nM (pChEMBL 4.489999771118164)
Descriptors: MW 380.47, ALogP 3.73, HBA 6, HBD 0, PSA 68.21, QED 0.67
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(Cc2ccc(Cl)cc2)n1
InChIKey: OHPWLDSXEKHFNR-OAQYLSRUSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.97, ALogP 5.52, HBA 4, HBD 0, PSA 42.43, QED 0.52
Compound (SMILES): Cc1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)cn1
InChIKey: APMFQFJKYPVNHQ-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 24266.4 nM (pChEMBL 4.619999885559082)
Descriptors: MW 393.51, ALogP 4.65, HBA 5, HBD 0, PSA 55.32, QED 0.63
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2cccnc2)n1
InChIKey: LTBFMXNOPRCNNW-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.49, ALogP 4.34, HBA 5, HBD 0, PSA 55.32, QED 0.66
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccncc2)n1
InChIKey: KDRVJTCZWMDLCY-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.49, ALogP 4.34, HBA 5, HBD 0, PSA 55.32, QED 0.66
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(C2COc3ccccc3O2)n1
InChIKey: OZIMEXOBQSUTGI-LCQOSCCDSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.53, ALogP 4.79, HBA 6, HBD 0, PSA 60.89, QED 0.58
Compound (SMILES): COc1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)cn1
InChIKey: LDISUDCYHFQZJV-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 58942.5 nM (pChEMBL 4.230000019073486)
Descriptors: MW 409.51, ALogP 4.35, HBA 6, HBD 0, PSA 64.55, QED 0.61
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccccn2)n1
InChIKey: KUWOKUCUQBIRMV-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.49, ALogP 4.34, HBA 5, HBD 0, PSA 55.32, QED 0.66
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccc(F)cc2)n1
InChIKey: MUOIQSQXHCNIFW-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.49, ALogP 5.08, HBA 4, HBD 0, PSA 42.43, QED 0.6
Compound (SMILES): COC(=O)c1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)cc1
InChIKey: JFHRCRKMXOLHDK-OAQYLSRUSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.53, ALogP 4.73, HBA 6, HBD 0, PSA 68.73, QED 0.52
Compound (SMILES): O=C(O)c1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)cc1
InChIKey: PYTGLHXTDRPBMK-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 5097.7 nM (pChEMBL 5.289999961853027)
Descriptors: MW 422.51, ALogP 4.64, HBA 5, HBD 1, PSA 79.73, QED 0.63
Compound (SMILES): COC(=O)c1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)sc2C)c1
InChIKey: CONDXDOYLWVMQI-OAQYLSRUSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 59822.1 nM (pChEMBL 4.21999979019165)
Descriptors: MW 450.56, ALogP 5.04, HBA 6, HBD 0, PSA 68.73, QED 0.49
Compound (SMILES): Cc1sc([C@H]2CCCCN2C(=O)COc2ccccc2)nc1-c1cccc(C(=O)O)c1
InChIKey: MDIGXDJYDHFNQA-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 53022.8 nM (pChEMBL 4.28000020980835)
Descriptors: MW 436.53, ALogP 4.95, HBA 5, HBD 1, PSA 79.73, QED 0.59
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(C)c1cc(C(=O)Nc2ccc(CC(=O)O)cc2)cc2c1OCO2
InChIKey: DHXRXBIYKZVFEZ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.96, ALogP 3.78, HBA 7, HBD 2, PSA 131.47, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(C)c1cc(C(=O)Nc2ncc(CC(=O)O)s2)cc2c1OCO2
InChIKey: UKEQFZDEPIXVIC-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.98, ALogP 3.24, HBA 9, HBD 2, PSA 144.36, QED 0.44
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(C)c1cc(C(=O)Nc2ccn(CC(=O)O)n2)cc2c1OCO2
InChIKey: JXRGVXKUGJOLRA-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 522.92, ALogP 2.44, HBA 9, HBD 2, PSA 149.29, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(Cl)cc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
InChIKey: FFPHQKROZGPQLB-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 558.42, ALogP 3.93, HBA 8, HBD 2, PSA 135.13, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(Cl)cc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: VUSNECGIOMMHBL-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 78522.7 nM (pChEMBL 4.110000133514404)
Descriptors: MW 551.4, ALogP 4.47, HBA 6, HBD 2, PSA 122.24, QED 0.44
Compound (SMILES): CCN(c1cc(C(=O)Nc2nc(CC(=O)O)cs2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: FWIWAKBQHHJSKE-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 554, ALogP 3.63, HBA 9, HBD 2, PSA 144.36, QED 0.41
Compound (SMILES): CCN(c1cc(C(=O)Nc2ccc(CC(=O)O)cc2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: YNHABKGQSBANSL-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 37686.3 nM (pChEMBL 4.420000076293945)
Descriptors: MW 546.99, ALogP 4.17, HBA 7, HBD 2, PSA 131.47, QED 0.41
Compound (SMILES): CCN(c1cc(C(=O)Nc2ncc(CC(=O)O)s2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: WQTMOAVUHSFNBV-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 554, ALogP 3.63, HBA 9, HBD 2, PSA 144.36, QED 0.41
Compound (SMILES): CCN(c1cc(C(=O)Nc2ccn(CC(=O)O)n2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: XIIPVRRCXGPOCW-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.95, ALogP 2.83, HBA 9, HBD 2, PSA 149.29, QED 0.42
Compound (SMILES): CCCN(c1cc(C(=O)Nc2nc(CC(=O)O)cs2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: XWCSJLGRBLQNHJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 568.03, ALogP 4.02, HBA 9, HBD 2, PSA 144.36, QED 0.37
Compound (SMILES): CCCN(c1cc(C(=O)Nc2ccc(CC(=O)O)cc2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: MDIAKHAGKXDEMP-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 561.01, ALogP 4.56, HBA 7, HBD 2, PSA 131.47, QED 0.37
Compound (SMILES): CCCN(c1cc(C(=O)Nc2ncc(CC(=O)O)s2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: REERKRBKYBMTKU-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 568.03, ALogP 4.02, HBA 9, HBD 2, PSA 144.36, QED 0.37
Compound (SMILES): CCCN(c1cc(C(=O)Nc2ccn(CC(=O)O)n2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: QYGSMOCMCQQATA-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.98, ALogP 3.22, HBA 9, HBD 2, PSA 149.29, QED 0.39
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(c1cc(C(=O)Nc2nc(CC(=O)O)cs2)cc2c1OCO2)C(C)C
InChIKey: UNSZGIKIMRHGAF-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 13826.3 nM (pChEMBL 4.860000133514404)
Descriptors: MW 568.03, ALogP 4.02, HBA 9, HBD 2, PSA 144.36, QED 0.39
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(c1cc(C(=O)Nc2ccc(CC(=O)O)cc2)cc2c1OCO2)C(C)C
InChIKey: MZTWYVYWNVALLY-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 52171.4 nM (pChEMBL 4.28000020980835)
Descriptors: MW 561.01, ALogP 4.56, HBA 7, HBD 2, PSA 131.47, QED 0.39
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COc2c(OC)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: SXGADSXREBROJH-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 782.3 nM (pChEMBL 6.110000133514404)
Descriptors: MW 518.93, ALogP 3.85, HBA 7, HBD 2, PSA 131.47, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COc2c(F)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: KSTXKVCLUHCXEM-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 15126.7 nM (pChEMBL 4.820000171661377)
Descriptors: MW 506.9, ALogP 3.98, HBA 6, HBD 2, PSA 122.24, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COc2c(F)cc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21
InChIKey: FREINQQSLWFFGA-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 1947.8 nM (pChEMBL 5.710000038146973)
Descriptors: MW 524.89, ALogP 4.12, HBA 6, HBD 2, PSA 122.24, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COc2c(F)cc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)cc21
InChIKey: XUVMVCWJZVGJPV-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 2777 nM (pChEMBL 5.559999942779541)
Descriptors: MW 541.34, ALogP 4.64, HBA 6, HBD 2, PSA 122.24, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CC(C)c2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21
InChIKey: WFZHOHMAJOKBNB-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 583.5 nM (pChEMBL 6.230000019073486)
Descriptors: MW 518.95, ALogP 4.75, HBA 5, HBD 2, PSA 113.01, QED 0.49
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CC(C)c2ccc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)cc21
InChIKey: OYANQOAHFBUOSN-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 685.8 nM (pChEMBL 6.159999847412109)
Descriptors: MW 535.41, ALogP 5.26, HBA 5, HBD 2, PSA 113.01, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CC(C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: DXSQSQNMVPUGHR-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 672.1 nM (pChEMBL 6.170000076293945)
Descriptors: MW 500.96, ALogP 4.61, HBA 5, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): O=C(O)COc1cccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: YQXLHIAMLBLKRU-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 19806.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.45, ALogP 3.33, HBA 7, HBD 1, PSA 114.99, QED 0.57
Compound (SMILES): NC(=O)COc1cccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: JAFDUBDGZXGAKP-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 18480.1 nM (pChEMBL 4.730000019073486)
Descriptors: MW 436.47, ALogP 2.73, HBA 7, HBD 1, PSA 120.78, QED 0.58
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(F)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: JUNJUHOLUZPNKD-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 11255.8 nM (pChEMBL 4.949999809265137)
Descriptors: MW 520.92, ALogP 4.03, HBA 6, HBD 2, PSA 122.24, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)cc1
InChIKey: FSWNXSFRIJUIPH-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 21955.1 nM (pChEMBL 4.659999847412109)
Descriptors: MW 388.43, ALogP 3.74, HBA 6, HBD 0, PSA 92.25, QED 0.66
Compound (SMILES): N#Cc1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)c1
InChIKey: GMCFVLJVQVQSEW-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 15560.4 nM (pChEMBL 4.809999942779541)
Descriptors: MW 388.43, ALogP 3.74, HBA 6, HBD 0, PSA 92.25, QED 0.66
Compound (SMILES): Nc1cncc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)c1
InChIKey: MKSUWVMQIHHZTG-QGZVFWFLSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 19028.5 nM (pChEMBL 4.71999979019165)
Descriptors: MW 379.42, ALogP 2.85, HBA 7, HBD 1, PSA 107.37, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1Sc1c[nH]c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc12
InChIKey: CXAAKRBUBHHMKK-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 4466.9 nM (pChEMBL 5.349999904632568)
Descriptors: MW 452.92, ALogP 5.93, HBA 4, HBD 3, PSA 91.42, QED 0.34
Compound (SMILES): COc1ccc(Cl)cc1Sc1cn(C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc12
InChIKey: BXDKYMNSMCAQDY-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.95, ALogP 5.94, HBA 5, HBD 2, PSA 80.56, QED 0.37
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1cn(C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc12
InChIKey: UWOCSEYUTKKVBJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 579.4 nM (pChEMBL 6.239999771118164)
Descriptors: MW 498.94, ALogP 4.62, HBA 6, HBD 2, PSA 114.7, QED 0.4
Compound (SMILES): Cc1ncc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c(=O)[nH]1
InChIKey: NNCJXHMGZJBWOX-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.42, ALogP 2.26, HBA 7, HBD 1, PSA 114.21, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-c2noc(C3C4CC4CN3C(=O)COc3ccccc3)n2)cc1
InChIKey: HMEVXKJAJJNSOM-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.48, ALogP 1.98, HBA 7, HBD 1, PSA 128.62, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(F)cc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21
InChIKey: YNLRYSVQHXYRFR-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 1529.1 nM (pChEMBL 5.820000171661377)
Descriptors: MW 538.91, ALogP 4.17, HBA 6, HBD 2, PSA 122.24, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(F)cc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)cc21
InChIKey: AODMJCWOUZSACY-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 1716.6 nM (pChEMBL 5.760000228881836)
Descriptors: MW 555.37, ALogP 4.68, HBA 6, HBD 2, PSA 122.24, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(Cl)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: DVQPXYDYVJVIKK-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 578.2 nM (pChEMBL 6.239999771118164)
Descriptors: MW 537.38, ALogP 4.54, HBA 6, HBD 2, PSA 122.24, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(C)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: DUMNPWUYTVMDHZ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 553.9 nM (pChEMBL 6.260000228881836)
Descriptors: MW 516.96, ALogP 4.2, HBA 6, HBD 2, PSA 122.24, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COc2c(C)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: UTGGWMLVIDMAFC-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 311.6 nM (pChEMBL 6.510000228881836)
Descriptors: MW 502.93, ALogP 4.15, HBA 6, HBD 2, PSA 122.24, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COc2c(Cl)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: IZXABXANFFWWHS-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 33721.9 nM (pChEMBL 4.46999979019165)
Descriptors: MW 523.35, ALogP 4.5, HBA 6, HBD 2, PSA 122.24, QED 0.49
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c1cc(C(=O)Nc1ccc(C(=O)O)cc1)cc2C(F)(F)F
InChIKey: ZJXIUZJUNQDBEH-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 2316.8 nM (pChEMBL 5.630000114440918)
Descriptors: MW 570.93, ALogP 4.91, HBA 6, HBD 2, PSA 122.24, QED 0.43
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1c[nH]c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc12
InChIKey: XGTMLPBKDAIIPN-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 1963.1 nM (pChEMBL 5.710000038146973)
Descriptors: MW 484.92, ALogP 4.61, HBA 5, HBD 3, PSA 125.56, QED 0.37
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(c1cc(C(=O)Nc2ncc(CC(=O)O)s2)cc2c1OCO2)C(C)C
InChIKey: MMMSXTVXTCTYFJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 38267.1 nM (pChEMBL 4.420000076293945)
Descriptors: MW 568.03, ALogP 4.02, HBA 9, HBD 2, PSA 144.36, QED 0.39
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(c1cc(C(=O)Nc2ccn(CC(=O)O)n2)cc2c1OCO2)C(C)C
InChIKey: FALQUDWKWKZHAU-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.98, ALogP 3.21, HBA 9, HBD 2, PSA 149.29, QED 0.41
Compound (SMILES): COCCN(c1cc(C(=O)Nc2nc(CC(=O)O)cs2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: QTBVVUAOGRCMSF-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 74382.3 nM (pChEMBL 4.130000114440918)
Descriptors: MW 584.03, ALogP 3.25, HBA 10, HBD 2, PSA 153.59, QED 0.34
Compound (SMILES): COCCN(c1cc(C(=O)Nc2ccc(CC(=O)O)cc2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: UKWDSNFMJREWDD-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 577.01, ALogP 3.8, HBA 8, HBD 2, PSA 140.7, QED 0.35
Compound (SMILES): COCCN(c1cc(C(=O)Nc2ncc(CC(=O)O)s2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: YLGDWVSYXDXFHA-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 584.03, ALogP 3.25, HBA 10, HBD 2, PSA 153.59, QED 0.34
Compound (SMILES): COCCN(c1cc(C(=O)Nc2ccn(CC(=O)O)n2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: GNPKZOTUCPEPPN-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 566.98, ALogP 2.45, HBA 10, HBD 2, PSA 158.52, QED 0.35
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(Cl)cc(C(=O)Nc3ncc(CC(=O)O)s3)cc21
InChIKey: JGVWZJOQOPDRQW-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 558.42, ALogP 3.93, HBA 8, HBD 2, PSA 135.13, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(Cl)cc(C(=O)Nc3ccn(CC(=O)O)n3)cc21
InChIKey: PGHQMDYPFUUHMA-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.37, ALogP 3.12, HBA 8, HBD 2, PSA 140.06, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(CCC(=O)O)c1cc(C(=O)Nc2ccccc2)cc2c1OCO2
InChIKey: DLIOZUIOLXTFCA-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.96, ALogP 4, HBA 7, HBD 2, PSA 131.47, QED 0.42
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(C(F)F)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: FMENXAWIYWJKRI-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 1441.2 nM (pChEMBL 5.840000152587891)
Descriptors: MW 552.94, ALogP 4.82, HBA 6, HBD 2, PSA 122.24, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(C)c3cc(Cl)ccc32)cc1NC1CCN(C)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: WNJHNFPCLVLFKX-LREBCSMRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 10 mins by LC-MS/MS analysis in presence of NADPH
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 448.98, ALogP 3.75, HBA 7, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccc(CN6CCOCC6)o5)cc34)cc2Cl)c1
InChIKey: SQENCHCSNKEQSX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2 (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 545.01, ALogP 6.84, HBA 7, HBD 1, PSA 72.65, QED 0.23
Compound (SMILES): CN1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)o2)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: UQRTUYWLPSSBEX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2 (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 558.06, ALogP 6.75, HBA 7, HBD 1, PSA 66.66, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccc(CN6CCNCC6)o5)cc34)cc2Cl)c1
InChIKey: ZRMIQBVDYWNFQQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2 (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 544.03, ALogP 6.41, HBA 7, HBD 2, PSA 75.45, QED 0.23
Compound (SMILES): CCOC(=O)N1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)o2)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: LJOFBQMNYZZNDX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2 (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 616.09, ALogP 7.28, HBA 8, HBD 1, PSA 92.96, QED 0.18
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)o2)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: FENVNZPHZADPEA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2 (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 622.12, ALogP 6.08, HBA 8, HBD 1, PSA 100.8, QED 0.21
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)o2)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: ANZYWSJBWOVPCD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2 (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 586.07, ALogP 6.67, HBA 7, HBD 1, PSA 83.73, QED 0.22
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)o2)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: ZFVKZWKTXFUYKE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2 (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry
Measurement: IC50 = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 572.04, ALogP 6.39, HBA 7, HBD 1, PSA 83.73, QED 0.24