lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(OCc2cc(C)nc(-c3ccccn3)n2)cc1
InChIKey: ULXKFBIGFZHKFP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.38, ALogP 3.38, HBA 5, HBD 1, PSA 77, QED 0.77
Compound (SMILES): Cc1cc(COc2ccccc2S(C)(=O)=O)nc(-c2ccccn2)n1
InChIKey: FMPSQFXEQUKLFU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.42, ALogP 2.83, HBA 6, HBD 0, PSA 82.04, QED 0.7
Compound (SMILES): Cc1cc(COc2cccc(S(C)(=O)=O)c2)nc(-c2ccccn2)n1
InChIKey: JEQCWLDWOMUSLS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.42, ALogP 2.83, HBA 6, HBD 0, PSA 82.04, QED 0.7
Compound (SMILES): Cc1cc(COc2ccc(S(C)(=O)=O)cc2)nc(-c2ccccn2)n1
InChIKey: MPBNAZWSQDPCAH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.42, ALogP 2.83, HBA 6, HBD 0, PSA 82.04, QED 0.7
Compound (SMILES): Cc1cc(COc2ccccc2F)nc(-c2ccccn2)n1
InChIKey: IKMYSDYCECULBS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 295.32, ALogP 3.57, HBA 4, HBD 0, PSA 47.9, QED 0.74
Compound (SMILES): Cc1cc(COc2cccc(F)c2)nc(-c2ccccn2)n1
InChIKey: JCJZRVPKQJLGIS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 295.32, ALogP 3.57, HBA 4, HBD 0, PSA 47.9, QED 0.74
Compound (SMILES): Cc1cc(COc2ccc(F)cc2)nc(-c2ccccn2)n1
InChIKey: DUVIJAFRUBPHCK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 295.32, ALogP 3.57, HBA 4, HBD 0, PSA 47.9, QED 0.74
Compound (SMILES): Cc1cc(COc2cccc(F)c2F)nc(-c2ccccn2)n1
InChIKey: ZFBXEZXNMUJCFG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 313.31, ALogP 3.7, HBA 4, HBD 0, PSA 47.9, QED 0.74
Compound (SMILES): Cc1cc(COc2ccc(F)cc2F)nc(-c2ccccn2)n1
InChIKey: ZRDLRLPKHSUADO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 313.31, ALogP 3.7, HBA 4, HBD 0, PSA 47.9, QED 0.74
Compound (SMILES): Cc1cc(COc2ccc(F)c(F)c2)nc(-c2ccccn2)n1
InChIKey: RXRRZFMNIJVJJF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 313.31, ALogP 3.7, HBA 4, HBD 0, PSA 47.9, QED 0.74
Compound (SMILES): Cc1cc(COc2ccc(F)c(F)c2F)nc(-c2ccccn2)n1
InChIKey: ASKMLQHBZBMWBH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 331.3, ALogP 3.84, HBA 4, HBD 0, PSA 47.9, QED 0.68
Compound (SMILES): Cc1cc(COc2cc(F)cc(F)c2F)nc(-c2ccccn2)n1
InChIKey: VCEHSGSQOFHHAA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 331.3, ALogP 3.84, HBA 4, HBD 0, PSA 47.9, QED 0.68
Compound (SMILES): Cc1cc(COc2c(F)ccc(F)c2F)nc(-c2ccccn2)n1
InChIKey: ZVWAGFKKDCHJBW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.3, ALogP 3.84, HBA 4, HBD 0, PSA 47.9, QED 0.68
Compound (SMILES): Cc1cc(COc2cc(F)c(F)cc2F)nc(-c2ccccn2)n1
InChIKey: ODZIIBJIDDNRRG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 331.3, ALogP 3.84, HBA 4, HBD 0, PSA 47.9, QED 0.68
Compound (SMILES): Cc1cc(COc2c(F)cc(F)cc2F)nc(-c2ccccn2)n1
InChIKey: MKJABOYCOGZYEF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 331.3, ALogP 3.84, HBA 4, HBD 0, PSA 47.9, QED 0.73
Compound (SMILES): Cc1cc(COc2cc(F)c(F)c(F)c2)nc(-c2ccccn2)n1
InChIKey: XENDHZQUAVOHML-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 331.3, ALogP 3.84, HBA 4, HBD 0, PSA 47.9, QED 0.68
Compound (SMILES): COc1cc(COc2cccc(F)c2)nc(-c2ccccn2)n1
InChIKey: JUMBEUPPYQIQQC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 311.32, ALogP 3.27, HBA 5, HBD 0, PSA 57.13, QED 0.72
Compound (SMILES): CCOc1cc(COc2cccc(F)c2)nc(-c2ccccn2)n1
InChIKey: SXRKKTLXWQSLCI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 325.34, ALogP 3.66, HBA 5, HBD 0, PSA 57.13, QED 0.69
Compound (SMILES): CN(C)c1cc(COc2cccc(F)c2)nc(-c2ccccn2)n1
InChIKey: LZKMQGNFIGHTIY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.36, ALogP 3.32, HBA 5, HBD 0, PSA 51.14, QED 0.72
Compound (SMILES): CCNc1cc(COc2cccc(F)c2)nc(-c2ccccn2)n1
InChIKey: QKWBLPORBVNHPV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 324.36, ALogP 3.69, HBA 5, HBD 1, PSA 59.93, QED 0.75
Compound (SMILES): CC(C)Nc1cc(COc2cccc(F)c2)nc(-c2ccccn2)n1
InChIKey: KRSPJYSBPDQVEF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 338.39, ALogP 4.08, HBA 5, HBD 1, PSA 59.93, QED 0.73
Compound (SMILES): CC1(C)CN(c2cc(COc3ccc(F)c(F)c3F)nc(-c3ccccn3)n2)C1
InChIKey: IYOMQVFVKQEUGI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 400.4, ALogP 4.38, HBA 5, HBD 0, PSA 51.14, QED 0.6
Compound (SMILES): OC1CN(c2cc(COc3ccc(F)c(F)c3F)nc(-c3ccccn3)n2)C1
InChIKey: GIRRYIIDAVWQKO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 388.35, ALogP 2.72, HBA 6, HBD 1, PSA 71.37, QED 0.68
Compound (SMILES): Fc1ccc(OCc2cc(N3CC4(CCO4)C3)nc(-c3ccccn3)n2)c(F)c1F
InChIKey: PRWMZIKGJGLESV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 414.39, ALogP 3.51, HBA 6, HBD 0, PSA 60.37, QED 0.6
Compound (SMILES): CC1(CS(C)(=O)=O)CN(c2cc(COc3ccc(F)c(F)c3F)nc(-c3ccccn3)n2)C1
InChIKey: KFZWFMBUHXGOIP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 478.5, ALogP 3.41, HBA 7, HBD 0, PSA 85.28, QED 0.48
Compound (SMILES): CC1(C#N)CN(c2cc(COc3ccc(F)c(F)c3F)nc(-c3ccccn3)n2)C1
InChIKey: QKPUKWQKXUUTOK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 411.39, ALogP 3.88, HBA 6, HBD 0, PSA 74.93, QED 0.59
Compound (SMILES): Fc1ccc(OCc2cc(OCC(F)(F)F)nc(-c3ccccn3)n2)c(F)c1F
InChIKey: AUAOGLNQKWNYCN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 415.29, ALogP 4.48, HBA 5, HBD 0, PSA 57.13, QED 0.44
Compound (SMILES): Fc1ccc(OCc2cc(OCC3CCC3)nc(-c3ccccn3)n2)c(F)c1F
InChIKey: UPBWNLQVKNDGIJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 401.39, ALogP 4.71, HBA 5, HBD 0, PSA 57.13, QED 0.54
Compound (SMILES): Fc1ccc(OCc2cc(OCC3COC3)nc(-c3ccccn3)n2)c(F)c1F
InChIKey: IXYZCBCHQYATCI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 403.36, ALogP 3.56, HBA 6, HBD 0, PSA 66.36, QED 0.56
Compound (SMILES): CC1(COc2cc(COc3ccc(F)c(F)c3F)nc(-c3ccccn3)n2)COC1
InChIKey: IIGBXHDBLGINSK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 417.39, ALogP 3.95, HBA 6, HBD 0, PSA 66.36, QED 0.54
Compound (SMILES): COC1(COc2cc(COc3ccc(F)c(F)c3F)nc(-c3ccccn3)n2)COC1
InChIKey: SOVAUXJNICRTRN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 433.39, ALogP 3.33, HBA 7, HBD 0, PSA 75.59, QED 0.5
Compound (SMILES): N#CCC1(COc2cc(COc3ccc(F)c(F)c3F)nc(-c3ccccn3)n2)COC1
InChIKey: FFAFWXBFMSYLGR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 442.4, ALogP 3.84, HBA 7, HBD 0, PSA 90.15, QED 0.49
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)c(Cl)c1
InChIKey: IOTUGNVCWPZKFZ-KXBFYZLASA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 495.39, ALogP 2.7, HBA 5, HBD 2, PSA 133.36, QED 0.61
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1Cl
InChIKey: SJKJTQWHVGGMEM-WMZOPIPTSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 495.39, ALogP 2.7, HBA 5, HBD 2, PSA 133.36, QED 0.61
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIKey: KNDGFBYDAPJHDQ-HKUYNNGSSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 494.5, ALogP 2.41, HBA 5, HBD 2, PSA 133.36, QED 0.61
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: XGGDOOWMLSMUPQ-HKUYNNGSSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 494.5, ALogP 2.41, HBA 5, HBD 2, PSA 133.36, QED 0.61
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIKey: UROMPZIPIORZKO-PXNSSMCTSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 456.52, ALogP 1.4, HBA 6, HBD 2, PSA 142.59, QED 0.61
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIKey: DIWIZCVOPZTBFE-RXVVDRJESA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 470.55, ALogP 1.79, HBA 6, HBD 2, PSA 142.59, QED 0.57
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIKey: CYBDLOQXUKPVDK-UGKGYDQZSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 484.58, ALogP 2.18, HBA 6, HBD 2, PSA 142.59, QED 0.56
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: MJQKWNUDEXMQHP-LPHOPBHVSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.49, ALogP 2.29, HBA 6, HBD 2, PSA 142.59, QED 0.56
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIKey: OZOSJAQCGSRWMS-WMZOPIPTSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 470.51, ALogP 1.12, HBA 7, HBD 2, PSA 151.82, QED 0.61
Compound (SMILES): N#Cc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIKey: VNEBEDHBKMWOHB-ICSRJNTNSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 451.51, ALogP 1.26, HBA 6, HBD 2, PSA 157.15, QED 0.65
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIKey: XVTMIPZNSRCJHZ-ICSRJNTNSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 440.53, ALogP 1.7, HBA 5, HBD 2, PSA 133.36, QED 0.68
Compound (SMILES): CCc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIKey: GCZSKKIJYYMNIZ-FPOVZHCZSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 454.55, ALogP 1.95, HBA 5, HBD 2, PSA 133.36, QED 0.63
Compound (SMILES): CC(C)c1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIKey: DZTNGRRSUZQXOP-UNMCSNQZSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.58, ALogP 2.51, HBA 5, HBD 2, PSA 133.36, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIKey: ZWNFXBJAGVYQIA-UNMCSNQZSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA substrate measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 482.61, ALogP 2.69, HBA 5, HBD 2, PSA 133.36, QED 0.63
Compound (SMILES): CCOC(=O)c1cc(C)sc1NC(=O)CC1SC(=N)NC1=O
InChIKey: LLRJLZXHXLFWBZ-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 341.41, ALogP 1.73, HBA 7, HBD 3, PSA 108.35, QED 0.71
Compound (SMILES): CCc1c(C)sc(NC(=O)CC2SC(=N)NC2=O)c1C(=O)OC
InChIKey: NNZMFQKHLIFUGW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 355.44, ALogP 1.9, HBA 7, HBD 3, PSA 108.35, QED 0.7
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCC(CC)C2
InChIKey: SQMHSWLGXCBUMO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 409.53, ALogP 2.93, HBA 7, HBD 3, PSA 108.35, QED 0.63
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCC(C)(C)C2
InChIKey: ILKPCEUMMWYGGE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 409.53, ALogP 2.93, HBA 7, HBD 3, PSA 108.35, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCC(F)(F)C2
InChIKey: KCUPVQFZDAERQK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 417.46, ALogP 2.54, HBA 7, HBD 3, PSA 108.35, QED 0.64
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCSC2
InChIKey: NWUWNIDFNUNWCY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.52, ALogP 2.21, HBA 8, HBD 3, PSA 108.35, QED 0.66
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCOC2
InChIKey: LYVXTVPWBIAERU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 383.45, ALogP 1.49, HBA 8, HBD 3, PSA 117.58, QED 0.66
Compound (SMILES): CC(=O)N1CCN(c2ccc(N3C[C@H](CNO)OC3=O)cc2F)CC1.O=C(O)C(F)(F)F
InChIKey: BACHPLBZAYQZFS-ZOWNYOTGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate after 15 mins by UV/Vis spectrophotometer analysis
Measurement: IC50 = 46550 nM (pChEMBL 4.329999923706055)
Descriptors: MW 352.37, ALogP 0.8, HBA 6, HBD 2, PSA 85.35, QED 0.78
Compound (SMILES): O=C(C1CC1)N(O)C[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
InChIKey: RSBQLQARJNYZOR-CQSZACIVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate after 15 mins by UV/Vis spectrophotometer analysis
Measurement: IC50 = 90880 nM (pChEMBL 4.039999961853027)
Descriptors: MW 379.39, ALogP 1.62, HBA 6, HBD 1, PSA 82.55, QED 0.62
Compound (SMILES): CCC(=O)N(O)C[C@H]1CN(c2ccc(N3CCN(C(C)=O)CC3)c(F)c2)C(=O)O1
InChIKey: HMXJEVWCJBLRNV-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate after 15 mins by UV/Vis spectrophotometer analysis
Measurement: IC50 = 83060 nM (pChEMBL 4.079999923706055)
Descriptors: MW 408.43, ALogP 1.45, HBA 6, HBD 1, PSA 93.63, QED 0.59
Compound (SMILES): Fc1ccc(OCc2cc(OCC3(F)COC3)nc(-c3ccccn3)n2)c(F)c1F
InChIKey: WIDRMOABSDIADZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 421.35, ALogP 3.65, HBA 6, HBD 0, PSA 66.36, QED 0.43
Compound (SMILES): c1ccc(OCc2cc(N3CCOCC3)nc(-c3ccccn3)n2)cc1
InChIKey: USIXHXOJMBSZBK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 348.41, ALogP 2.95, HBA 6, HBD 0, PSA 60.37, QED 0.71
Compound (SMILES): Cc1cc(N/N=C/c2ccccc2)nc(-c2ccccc2)n1
InChIKey: UZINDJRGDDCHJW-CPNJWEJPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Antagonist activity against human GPR40 expressed in HEK293s FLPIN cells assessed as elaidic acid stimulated IP1 release after 2 hrs by TR-FRET analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 288.35, ALogP 3.9, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnn2cccnc12
InChIKey: CWVYCDYVMBHOAE-SWCQJQTBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.37, ALogP 1.4, HBA 5, HBD 2, PSA 79.52, QED 0.88
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc2cccnn12
InChIKey: FHDQSLRVOLOIEZ-ILOSIXHGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.37, ALogP 1.4, HBA 5, HBD 2, PSA 79.52, QED 0.88
Compound (SMILES): Cc1ccn2ncc(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)c2n1
InChIKey: TYIRLXRCNPIKAU-WDEOVPOPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 326.4, ALogP 1.71, HBA 5, HBD 2, PSA 79.52, QED 0.88
Compound (SMILES): Cc1cnc2c(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)cnn2c1
InChIKey: KQRJTKFFGJSHBR-WDEOVPOPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 326.4, ALogP 1.71, HBA 5, HBD 2, PSA 79.52, QED 0.88
Compound (SMILES): Cc1ccnc2c(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)cnn12
InChIKey: VDBZKNFSPIXKDD-WDEOVPOPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 326.4, ALogP 1.71, HBA 5, HBD 2, PSA 79.52, QED 0.88
Compound (SMILES): Cc1cc(C)n2ncc(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)c2n1
InChIKey: XAKHQMQFIBQWBI-BFTSUTFSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 340.43, ALogP 2.02, HBA 5, HBD 2, PSA 79.52, QED 0.88
Compound (SMILES): COCc1cc(C)nc2c(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)cnn12
InChIKey: IDTVXMDMIWWUSU-OQZFIPPTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 370.45, ALogP 1.85, HBA 6, HBD 2, PSA 88.75, QED 0.86
Compound (SMILES): Cc1cc(C(F)F)n2ncc(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)c2n1
InChIKey: SJGIFQNISKAKCL-WSOLPHJKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 376.41, ALogP 2.64, HBA 5, HBD 2, PSA 79.52, QED 0.86
Compound (SMILES): Cc1cc(C(F)(F)F)n2ncc(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)c2n1
InChIKey: PJQCRUNSDRNENO-QQZYBMLDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.4, ALogP 2.73, HBA 5, HBD 2, PSA 79.52, QED 0.82
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnn2c(C(F)(F)F)ccnc12
InChIKey: YVXQEBXXTFYPTB-OBLZXLFDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.37, ALogP 2.42, HBA 5, HBD 2, PSA 79.52, QED 0.84
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnn2c(C(F)F)cc(C3CC3)nc12
InChIKey: ILPRKVDPCRAMDF-PQJPHKDDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 402.45, ALogP 3.21, HBA 5, HBD 2, PSA 79.52, QED 0.82
Compound (SMILES): COCc1cc(C)n2ncc(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)c2n1
InChIKey: XNGOTUSMEGYVHP-OQZFIPPTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 370.45, ALogP 1.85, HBA 6, HBD 2, PSA 88.75, QED 0.86
Compound (SMILES): CCc1ccnc2c(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)cnn12
InChIKey: FHJUYUYSMVDNAA-VTPODZDGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 340.43, ALogP 1.96, HBA 5, HBD 2, PSA 79.52, QED 0.9
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnn2cc(Cl)cnc12
InChIKey: DGDQOORHICKNFV-OBLZXLFDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 346.82, ALogP 2.05, HBA 5, HBD 2, PSA 79.52, QED 0.87
Compound (SMILES): N#Cc1cnc2c(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)cnn2c1
InChIKey: DWMOKVFALZTBRM-QWSKGNLUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 337.38, ALogP 1.27, HBA 6, HBD 2, PSA 103.31, QED 0.86
Compound (SMILES): COc1cnc2c(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)cnn2c1
InChIKey: YESADRLYYATWOH-QQZYBMLDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 342.4, ALogP 1.41, HBA 6, HBD 2, PSA 88.75, QED 0.88
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnn2c(CCO)ccnc12
InChIKey: MUWLIKNEXGSVST-VTPODZDGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 356.43, ALogP 0.93, HBA 6, HBD 3, PSA 99.75, QED 0.76
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnn2ccccc12
InChIKey: FPDAPONBXOIQCN-HXZAFDFQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 311.39, ALogP 2, HBA 4, HBD 2, PSA 66.63, QED 0.89
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)c1cnn2cccnc12
InChIKey: QZFFAYREXADHGJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 296.37, ALogP 2.28, HBA 4, HBD 1, PSA 59.29, QED 0.92
Compound (SMILES): COCc1cc(C)n2ncc(C(=O)N[C@H]3C4CC5CC3C[C@](C#N)(C5)C4)c2n1
InChIKey: YZOQLGWRJMNOQU-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.46, ALogP 2.63, HBA 6, HBD 1, PSA 92.31, QED 0.88
Compound (SMILES): Cc1cnc2c(C(=O)N[C@H]3C4CC5CC3C[C@](C#N)(C5)C4)cnn2c1
InChIKey: VPQDQBKFNNLJTM-BFTSUTFSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 335.41, ALogP 2.49, HBA 5, HBD 1, PSA 83.08, QED 0.91
Compound (SMILES): CO[C@]12CC3CC(C1)[C@@H](NC(=O)c1cnn4cc(C)cnc14)C(C3)C2
InChIKey: LRGMMTLUJJEESC-BFTSUTFSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 340.43, ALogP 2.36, HBA 5, HBD 1, PSA 68.52, QED 0.93
Compound (SMILES): Cc1ccnc2c(C(=O)N[C@H]3C4CC5CC3C[C@](C#N)(C5)C4)cnn12
InChIKey: HFPWXYWWVQHMJI-BFTSUTFSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 335.41, ALogP 2.49, HBA 5, HBD 1, PSA 83.08, QED 0.91
Compound (SMILES): Cc1cc(C)n2ncc(C(=O)N[C@H]3C4CC5CC3C[C@](C#N)(C5)C4)c2n1
InChIKey: QXUVBTDTKWYRAZ-UMTQXKRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 349.44, ALogP 2.79, HBA 5, HBD 1, PSA 83.08, QED 0.9
Compound (SMILES): COCc1cc(C)nc2c(C(=O)N[C@H]3C4CC5CC3C[C@](C#N)(C5)C4)cnn12
InChIKey: XVBYFWOEQNABLG-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 379.46, ALogP 2.63, HBA 6, HBD 1, PSA 92.31, QED 0.88
Compound (SMILES): N#C[C@]12CC3CC(C1)[C@@H](NC(=O)c1cnn4cc(Cl)cnc14)C(C3)C2
InChIKey: NQLLXGHLEWXFGL-QQZYBMLDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 355.83, ALogP 2.83, HBA 5, HBD 1, PSA 83.08, QED 0.9
Compound (SMILES): N#C[C@]12CC3CC(C1)[C@@H](NC(=O)c1cnn4cc(CCO)cnc14)C(C3)C2
InChIKey: RHKYVIRASHBZCS-UMTQXKRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 365.44, ALogP 1.71, HBA 6, HBD 2, PSA 103.31, QED 0.86
Compound (SMILES): COc1ccc2c(=O)c(C)c(-c3cncc(-c4ccc(OC(F)(F)F)cc4)c3)[nH]c2c1
InChIKey: ZZCQNODHORIHJA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (fumarate) (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P28272
Assay: Inhibition of yeast DHODH/GFP expressed in plasmodium falciparum 3D7
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.39, ALogP 5.47, HBA 4, HBD 1, PSA 64.21, QED 0.47
Compound (SMILES): COc1ccc2c(=O)c(C)c(-c3ccnc(-c4ccc(OC(F)(F)F)cc4)c3)[nH]c2c1
InChIKey: GDNWFIQEVYBGSD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (fumarate) (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P28272
Assay: Inhibition of yeast DHODH/GFP expressed in plasmodium falciparum 3D7
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.39, ALogP 5.47, HBA 4, HBD 1, PSA 64.21, QED 0.47
Compound (SMILES): CCn1cc(C(=O)N2CCc3ccsc3C2Cc2ccc(OC)c(OC)c2)c2ccccc21
InChIKey: JOCIBZPBSCTMTE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 460.6, ALogP 5.72, HBA 5, HBD 0, PSA 43.7, QED 0.37
Compound (SMILES): CCn1cc(C(=O)N2CCCCC2Cc2ccc(OC)c(OC)c2)c2ccccc21
InChIKey: LETOFERGIVCZGO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 406.53, ALogP 4.92, HBA 4, HBD 0, PSA 43.7, QED 0.58
Compound (SMILES): COc1ccc(CC2c3sccc3CCN2C(=O)c2cc(C)ccc2-n2nccn2)cc1OC
InChIKey: NJYHNIZFNQPUOG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 474.59, ALogP 4.64, HBA 7, HBD 0, PSA 69.48, QED 0.41
Compound (SMILES): COc1ccc(CC2CCCCN2C(=O)c2cc(C)ccc2-n2nccn2)cc1OC
InChIKey: FWHHRBMLQOYRQF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 420.51, ALogP 3.83, HBA 6, HBD 0, PSA 69.48, QED 0.61
Compound (SMILES): COc1ccc(CCC2CCCCN2C(=O)c2cc(C)ccc2-n2nccn2)cc1OC
InChIKey: HNHDYWKKLRPPTA-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 434.54, ALogP 4.22, HBA 6, HBD 0, PSA 69.48, QED 0.56
Compound (SMILES): COc1cccc(CCC2CCCCN2C(=O)c2cc(C)ccc2-n2nccn2)c1
InChIKey: REOZYZIIPOJEAW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 404.51, ALogP 4.21, HBA 5, HBD 0, PSA 60.25, QED 0.62
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2cc(C)ccc2-n2nccn2)cc1OC
InChIKey: PAVMRWBHAJVYTO-SFHVURJKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 406.49, ALogP 3.44, HBA 6, HBD 0, PSA 69.48, QED 0.63
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2ccccc2-n2nccn2)cc1OC
InChIKey: RXFUFAWTDDTAMN-KRWDZBQOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 392.46, ALogP 3.13, HBA 6, HBD 0, PSA 69.48, QED 0.64
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2cc(C)ccc2-n2cccn2)cc1OC
InChIKey: UFKMMEFGMJOTTI-IBGZPJMESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 405.5, ALogP 4.05, HBA 5, HBD 0, PSA 56.59, QED 0.62
Compound (SMILES): O=Cc1cn(-c2nc(-c3cc4ccccc4oc3=O)cs2)nc1-c1ccccc1
InChIKey: BPTBYXXDOZTGMQ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human microsomal CYP2A6
Measurement: Ki = 12.96 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.43, ALogP 4.58, HBA 7, HBD 0, PSA 77.99, QED 0.33
Compound (SMILES): O=Cc1cn(-c2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)nc1-c1ccccc1
InChIKey: RZAGFWNPJAEPPL-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human microsomal CYP2A6
Measurement: Ki = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 433.88, ALogP 5.24, HBA 7, HBD 0, PSA 77.99, QED 0.29
Compound (SMILES): O=Cc1cn(-c2nc(-c3cc4cc(Cl)cc(Cl)c4oc3=O)cs2)nc1-c1ccccc1
InChIKey: MMZZSWVAXXCGTA-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human microsomal CYP2A6
Measurement: Ki = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 468.32, ALogP 5.89, HBA 7, HBD 0, PSA 77.99, QED 0.24
Compound (SMILES): O=Cc1cn(-c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)nc1-c1ccccc1
InChIKey: TZJHFLAZFVSYNA-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human microsomal CYP2A6
Measurement: Ki = 6.02 nM (pChEMBL 8.220000267028809)
Descriptors: MW 478.33, ALogP 5.34, HBA 7, HBD 0, PSA 77.99, QED 0.26
Compound (SMILES): O=Cc1cn(-c2nc(-c3cc4cc(Br)cc(Br)c4oc3=O)cs2)nc1-c1ccccc1
InChIKey: FONDRZKQMLLWBL-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human microsomal CYP2A6
Measurement: Ki = 3.41 nM (pChEMBL 8.470000267028809)
Descriptors: MW 557.22, ALogP 6.11, HBA 7, HBD 0, PSA 77.99, QED 0.2
Compound (SMILES): O=Cc1cn(-c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)nc1-c1ccccc1
InChIKey: KFSIRGRDADUFSL-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human microsomal CYP2A6
Measurement: Ki = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 449.49, ALogP 5.73, HBA 7, HBD 0, PSA 77.99, QED 0.19
Compound (SMILES): O=Cc1cn(-c2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)nc1-c1ccc(Cl)cc1
InChIKey: MRPAHBAKVGGNKL-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human microsomal CYP2A6
Measurement: Ki = 16.62 nM (pChEMBL 7.78000020980835)
Descriptors: MW 468.32, ALogP 5.89, HBA 7, HBD 0, PSA 77.99, QED 0.24
Compound (SMILES): O=Cc1cn(-c2nc(-c3cc4cc(Cl)cc(Cl)c4oc3=O)cs2)nc1-c1ccc(Cl)cc1
InChIKey: YOBMXFBNTOAJGA-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human microsomal CYP2A6
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 502.77, ALogP 6.54, HBA 7, HBD 0, PSA 77.99, QED 0.21
Compound (SMILES): O=Cc1cn(-c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)nc1-c1ccc(Cl)cc1
InChIKey: GVDSGSNQGKTQDV-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human microsomal CYP2A6
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 512.77, ALogP 6, HBA 7, HBD 0, PSA 77.99, QED 0.22
Compound (SMILES): COc1cccc2cc(-c3csc(-n4cc(C=O)c(-c5ccc(Cl)cc5)n4)n3)c(=O)oc12
InChIKey: AEBVRWZKJXXHFF-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human microsomal CYP2A6
Measurement: Ki = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 463.9, ALogP 5.24, HBA 8, HBD 0, PSA 87.22, QED 0.26
Compound (SMILES): Cc1ccc(-c2nn(-c3nc(-c4cc5ccccc5oc4=O)cs3)cc2C=O)cc1
InChIKey: UVTBPKJHHWCOGN-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human microsomal CYP2A6
Measurement: Ki = 10.97 nM (pChEMBL 7.960000038146973)
Descriptors: MW 413.46, ALogP 4.89, HBA 7, HBD 0, PSA 77.99, QED 0.31
Compound (SMILES): Cc1ccc(-c2nn(-c3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)cc2C=O)cc1
InChIKey: UXVZHQIRTKXTSI-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human microsomal CYP2A6
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 492.35, ALogP 5.65, HBA 7, HBD 0, PSA 77.99, QED 0.24
Compound (SMILES): Cc1ccc(-c2nn(-c3nc(-c4cc5cc(Cl)cc(Cl)c5oc4=O)cs3)cc2C=O)cc1
InChIKey: GTESRUPFPQENRF-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human microsomal CYP2A6
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 482.35, ALogP 6.2, HBA 7, HBD 0, PSA 77.99, QED 0.23
Compound (SMILES): Cc1ccc(-c2nn(-c3nc(-c4cc5cc(Br)cc(Br)c5oc4=O)cs3)cc2C=O)cc1
InChIKey: UFXNTBVZGPQZIK-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human microsomal CYP2A6
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 571.25, ALogP 6.42, HBA 7, HBD 0, PSA 77.99, QED 0.18
Compound (SMILES): COc1cccc2cc(-c3csc(-n4cc(C=O)c(-c5ccc(C)cc5)n4)n3)c(=O)oc12
InChIKey: WMFXWASMZFBXFT-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human microsomal CYP2A6
Measurement: Ki = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 443.48, ALogP 4.9, HBA 8, HBD 0, PSA 87.22, QED 0.28