lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1sc(O[C@@H]2CCCO2)nc1C1CC1
InChIKey: DQNBVBVCWVYYJO-YGLIMNFHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of N-terminal 6-His-tagged full-length mouse 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 404.53, ALogP 3.21, HBA 6, HBD 2, PSA 80.68, QED 0.79
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1sc(OC2CCOCC2)nc1C1CC1
InChIKey: RPLJDCCDRTXZTG-VNMKMBSPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of N-terminal 6-His-tagged full-length mouse 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 418.56, ALogP 3.25, HBA 6, HBD 2, PSA 80.68, QED 0.77
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1sc(OCC2CC2)nc1C1CC1
InChIKey: CWEPPYUBHMHVTJ-WSXVDWDSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of N-terminal 6-His-tagged full-length mouse 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 388.53, ALogP 3.48, HBA 5, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): N#CC1(COc2nc(C3CC3)c(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)s2)CC1
InChIKey: VITQRHMGQIAZJU-KIHWKNMKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 413.54, ALogP 3.37, HBA 6, HBD 2, PSA 95.24, QED 0.75
Compound (SMILES): CCCSc1nc(C)sc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: CDUSNQGFNPWPJQ-CBJHUEPOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 366.55, ALogP 3.62, HBA 5, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): Cc1nc(C(F)(F)F)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: LSQBAUUNIXTLLU-ULOMTCKWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 360.4, ALogP 3.14, HBA 4, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): Cc1nc(C2CC2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: NGFQYJPIYVMJOP-XCSINTQTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 332.47, ALogP 3, HBA 4, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): Cc1nc([C@@H]2CCCO2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: PWUMXBLOOZZPTL-MODKRLJLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 362.5, ALogP 2.97, HBA 5, HBD 2, PSA 71.45, QED 0.87
Compound (SMILES): Cc1nc([C@H]2CCCO2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: PWUMXBLOOZZPTL-RSLPGYNASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of N-terminal 6-His-tagged full-length mouse 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 362.5, ALogP 2.97, HBA 5, HBD 2, PSA 71.45, QED 0.87
Compound (SMILES): CCc1nc([C@H]2CCCO2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: VIJAQTISDPENBI-PLYQKJOVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 376.52, ALogP 3.23, HBA 5, HBD 2, PSA 71.45, QED 0.85
Compound (SMILES): O=C(NC1C2CC3CC1CC(O)(C3)C2)c1scnc1[C@H]1CCCO1
InChIKey: IBQLDOIGSGQFAW-UZUBDBMKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 348.47, ALogP 2.66, HBA 5, HBD 2, PSA 71.45, QED 0.88
Compound (SMILES): COCc1nc([C@H]2CCCO2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: ZYEQYALBYLQBMW-PLYQKJOVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 392.52, ALogP 2.81, HBA 6, HBD 2, PSA 80.68, QED 0.81
Compound (SMILES): COCCc1nc([C@H]2CCCO2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: OVVKSNLMLNTODV-PYEGBPRMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 406.55, ALogP 2.85, HBA 6, HBD 2, PSA 80.68, QED 0.76
Compound (SMILES): Nc1nc([C@H]2CCCO2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: GJWMGZNCWDOEBH-LKNGDYOVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 363.48, ALogP 2.25, HBA 6, HBD 3, PSA 97.47, QED 0.77
Compound (SMILES): CNc1nc([C@H]2CCCO2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: XMVZDHUKYXZOAV-MCMXVRIYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 377.51, ALogP 2.71, HBA 6, HBD 3, PSA 83.48, QED 0.75
Compound (SMILES): CN(C)c1nc([C@H]2CCCO2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: VOTXOQTXELYMHT-NSJODOIRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 391.54, ALogP 2.73, HBA 6, HBD 2, PSA 74.69, QED 0.83
Compound (SMILES): C[C@@H]1CN(c2ncc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c(C3CCCC3)n2)C[C@H](C)O1
InChIKey: LZSHNCJHTRPTNG-CNEIUDHCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 454.62, ALogP 3.42, HBA 6, HBD 2, PSA 87.58, QED 0.72
Compound (SMILES): C[C@@H]1CN(c2ncc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c([C@H]3CCCO3)n2)C[C@H](C)O1
InChIKey: NXWVVBLDHYPTTK-OSICZQAPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of N-terminal 6-His-tagged full-length mouse 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 456.59, ALogP 2.61, HBA 7, HBD 2, PSA 96.81, QED 0.72
Compound (SMILES): COc1c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)cnn1C
InChIKey: OZBHYLGYXXYEMV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 305.38, ALogP 1.1, HBA 5, HBD 2, PSA 76.38, QED 0.88
Compound (SMILES): COc1nc(C)sc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: RMXGPFJITJCYDV-CFKDSMASSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of N-terminal 6-His-tagged full-length mouse 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 322.43, ALogP 2.13, HBA 5, HBD 2, PSA 71.45, QED 0.89
Compound (SMILES): COc1ncsc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIKey: IRFKZSQGCLLMOQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 308.4, ALogP 1.82, HBA 5, HBD 2, PSA 71.45, QED 0.89
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cncs1
InChIKey: HABCYBHVRIUDAJ-MVBICSQHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 > 20500 nM (pChEMBL 4.688000202178955)
Descriptors: MW 278.38, ALogP 1.81, HBA 4, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): Cc1nc(C)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: RWNZLKBLEMOPPE-CZKQWTCLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 306.43, ALogP 2.43, HBA 4, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): CCOc1nc(C)sc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: KHGIOIMSFQRMHY-ANZCHXCGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 336.46, ALogP 2.52, HBA 5, HBD 2, PSA 71.45, QED 0.89
Compound (SMILES): Cc1nc(OCC(F)(F)F)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: VOEZOGVCCNLDHU-CFKDSMASSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of N-terminal 6-His-tagged full-length mouse 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.43, ALogP 3.06, HBA 5, HBD 2, PSA 71.45, QED 0.83
Compound (SMILES): Cc1nc(OC(C)C)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: OCEDENDWAWLMJA-CBJHUEPOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 350.48, ALogP 2.91, HBA 5, HBD 2, PSA 71.45, QED 0.88
Compound (SMILES): Cc1nc(OC2CCC2)c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)s1
InChIKey: ANGVJJZRHLEHBP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 362.5, ALogP 3.05, HBA 5, HBD 2, PSA 71.45, QED 0.86
Compound (SMILES): Cc1nc(OC2COC2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: LHJYYZLLJKRANE-WRBLBRPDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged full-length human 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 364.47, ALogP 1.9, HBA 6, HBD 2, PSA 80.68, QED 0.85
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(F)(F)F)C3=O)cn1
InChIKey: NSFZNVJVLSAVRN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.39, ALogP 3.04, HBA 6, HBD 0, PSA 69.36, QED 0.56
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(Cl)cc2C(F)(F)F)C3=O)cn1
InChIKey: PHNBVYLTLRRMHB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.85, ALogP 3.55, HBA 6, HBD 0, PSA 69.36, QED 0.58
Compound (SMILES): COc1cc2nc(-c3ccco3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC
InChIKey: BRWUKGGEWWXVMJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 436.86, ALogP 4.06, HBA 9, HBD 2, PSA 127.24, QED 0.43
Compound (SMILES): COc1cc2nc(-c3ccccn3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1OC
InChIKey: PQJCTIWOMJSEJF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH
Measurement: Ki = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 413.44, ALogP 3.21, HBA 9, HBD 2, PSA 126.99, QED 0.46
Compound (SMILES): Cc1cc2nc(-c3cccn3C)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
InChIKey: TVSICBFMIRPNRC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 383.46, ALogP 3.76, HBA 7, HBD 2, PSA 100.57, QED 0.48
Compound (SMILES): Cc1cc2nc(-c3ccccn3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
InChIKey: IRBPSRDQINBHFJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 381.44, ALogP 3.81, HBA 7, HBD 2, PSA 108.53, QED 0.48
Compound (SMILES): Cc1cc2nc(-c3cccnc3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
InChIKey: VYUVGAGZPVRELB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 381.44, ALogP 3.81, HBA 7, HBD 2, PSA 108.53, QED 0.48
Compound (SMILES): Cc1cc2nc(-c3ccncc3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
InChIKey: UHLOWIAOTVVNJB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 381.44, ALogP 3.81, HBA 7, HBD 2, PSA 108.53, QED 0.48
Compound (SMILES): COc1ccc(-c2nc3cc(C)c(C)cc3n2-c2ccc3c(N)nc(N)nc3c2)cc1
InChIKey: GIEXPBPEJBLVIC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 410.48, ALogP 4.43, HBA 7, HBD 2, PSA 104.87, QED 0.46
Compound (SMILES): Cc1cc2nc(C3CC3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
InChIKey: NLGVJNCEKIIFQO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH
Measurement: Ki = 1164 nM (pChEMBL 5.929999828338623)
Descriptors: MW 344.42, ALogP 3.63, HBA 6, HBD 2, PSA 95.64, QED 0.58
Compound (SMILES): Cc1cc2nc(N3CCOCC3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
InChIKey: UXCJAAPGWFJWPY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH
Measurement: Ki = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 389.46, ALogP 2.59, HBA 8, HBD 2, PSA 108.11, QED 0.54
Compound (SMILES): Cc1cc2nc(C3CCOC3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
InChIKey: ANHBUKWTOYLNKK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 374.45, ALogP 3.25, HBA 7, HBD 2, PSA 104.87, QED 0.56
Compound (SMILES): Cc1cc2nc(C3CCCO3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
InChIKey: YZUAKSJUXZOMNM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH
Measurement: Ki = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 374.45, ALogP 3.6, HBA 7, HBD 2, PSA 104.87, QED 0.56
Compound (SMILES): Cn1c(CN2CCOCC2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: GIMCXESHZUNKQO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by fluorometric assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 461.65, ALogP 5.08, HBA 5, HBD 0, PSA 29.87, QED 0.42
Compound (SMILES): C#CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: CTGSLKYRZVBABZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by fluorometric assay
Measurement: IC50 = 149.97 nM (pChEMBL 6.820000171661377)
Descriptors: MW 429.61, ALogP 4.97, HBA 4, HBD 1, PSA 29.43, QED 0.36
Compound (SMILES): C=CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: KVRTXVQQTAWRKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 139.96 nM (pChEMBL 6.849999904632568)
Descriptors: MW 431.62, ALogP 5.53, HBA 4, HBD 1, PSA 29.43, QED 0.32
Compound (SMILES): COc1ccc2c(c1)cc(C(=O)NCc1ccccc1)n2C
InChIKey: UDLRNLQUYOYAEF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 3.12, HBA 3, HBD 1, PSA 43.26, QED 0.8
Compound (SMILES): COc1ccc2c(c1)cc(CNCc1ccccc1)n2C
InChIKey: GJOALJLTIZLPNU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.37, ALogP 3.48, HBA 3, HBD 1, PSA 26.19, QED 0.77
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: IVEAMFQRMFQHLP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.58, ALogP 5.43, HBA 5, HBD 0, PSA 43.7, QED 0.33
Compound (SMILES): Cn1c(C(=O)O)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: VZEKRYBNAKTFQR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.53, ALogP 4.95, HBA 4, HBD 1, PSA 54.7, QED 0.54
Compound (SMILES): Cn1c(C(=O)NCc2ccccc2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: SQZHYASTMAIGQR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.67, ALogP 6.18, HBA 4, HBD 1, PSA 46.5, QED 0.27
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: YVYQMYCCBJDVCH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.64, ALogP 6.5, HBA 4, HBD 1, PSA 46.5, QED 0.28
Compound (SMILES): Cn1c(C(=O)N2CCOCC2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: OGDDOHQOIBQGBC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.63, ALogP 4.72, HBA 5, HBD 0, PSA 46.94, QED 0.44
Compound (SMILES): C#CCNC(=O)c1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: JSXLPXFQNZANLF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.59, ALogP 4.61, HBA 4, HBD 1, PSA 46.5, QED 0.39
Compound (SMILES): Cn1c(CO)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: GRSNPHJETKIVDS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.54, ALogP 4.74, HBA 4, HBD 1, PSA 37.63, QED 0.56
Compound (SMILES): Cn1c(CNCc2ccccc2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: HCEAUUMECSIZQJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.68, ALogP 6.54, HBA 4, HBD 1, PSA 29.43, QED 0.25
Compound (SMILES): Cn1c(CNc2ccccc2)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: BDELJWNINDTYLI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.66, ALogP 6.86, HBA 4, HBD 1, PSA 29.43, QED 0.26
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccsc1
InChIKey: RBFAXCGIKFUXBC-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant his6-tagged DPP8 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 55700 nM (pChEMBL 4.25)
Descriptors: MW 249.34, ALogP 1.13, HBA 4, HBD 1, PSA 70.12, QED 0.87
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1csc2ccccc12
InChIKey: RGOITLYLQBRTDW-JSGCOSHPSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant his6-tagged DPP9 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 299.4, ALogP 2.29, HBA 4, HBD 1, PSA 70.12, QED 0.94
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cscn1
InChIKey: YTHBWDPTLWFAHV-UWVGGRQHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant his6-tagged DPP8 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 250.33, ALogP 0.53, HBA 5, HBD 1, PSA 83.01, QED 0.85
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1cccs1
InChIKey: HXXYRIGBWCPOLL-QXEWZRGKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant his6-tagged DPP8 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 267.33, ALogP 1.08, HBA 4, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1csc2ccccc12
InChIKey: ZWHIWEVIFANTLT-OBJOEFQTSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant his6-tagged DPP9 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 317.39, ALogP 2.23, HBA 4, HBD 1, PSA 70.12, QED 0.94
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1cscn1
InChIKey: CUPCYUWUZVDHKW-HGNGGELXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant his6-tagged DPP9 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 268.32, ALogP 0.48, HBA 5, HBD 1, PSA 83.01, QED 0.86
Compound (SMILES): Cc1nc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cs1
InChIKey: KOBIEMDGJOBPDT-LSJOCFKGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant his6-tagged DPP8 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 282.34, ALogP 0.78, HBA 5, HBD 1, PSA 83.01, QED 0.89
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1csc(-c2ccccc2)n1
InChIKey: FXZKDUJFTODIHQ-QEJZJMRPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant his6-tagged DPP8 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 344.42, ALogP 2.14, HBA 5, HBD 1, PSA 83.01, QED 0.92
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1csc(-c2ccc(Cl)cc2)n1
InChIKey: GBIOGHVNJXDPTI-QEJZJMRPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant his6-tagged DPP8 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 378.86, ALogP 2.8, HBA 5, HBD 1, PSA 83.01, QED 0.89
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: QRKCVWGQETXBTO-QEJZJMRPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant his6-tagged DPP8 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 412.41, ALogP 3.16, HBA 5, HBD 1, PSA 83.01, QED 0.78
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1csc(-c2cccs2)n1
InChIKey: NTCVWJJBXJNPGK-DLOVCJGASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant his6-tagged DPP8 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 350.44, ALogP 2.2, HBA 6, HBD 1, PSA 83.01, QED 0.92
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1cc2c(cc1Br)OCO2
InChIKey: NELULMBEPVQNFL-NHCYSSNCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant his6-tagged DPP9 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 384.2, ALogP 1.51, HBA 5, HBD 1, PSA 88.58, QED 0.85
Compound (SMILES): Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3C)c2cc1C
InChIKey: ZSJCDAXDBJWWDN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 401.5, ALogP 4.18, HBA 8, HBD 2, PSA 108.53, QED 0.46
Compound (SMILES): Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C
InChIKey: WSVACSSBUCFLCD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.).
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 421.92, ALogP 4.53, HBA 8, HBD 2, PSA 108.53, QED 0.43
Compound (SMILES): Cc1cc2nc(-c3cccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C
InChIKey: QVSHWWXRWHNQBE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 420.93, ALogP 5.13, HBA 7, HBD 2, PSA 95.64, QED 0.41
Compound (SMILES): COc1cc2nc(-c3nccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1OC
InChIKey: WHHHBZDVDZWFFO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH
Measurement: Ki = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 419.47, ALogP 3.27, HBA 10, HBD 2, PSA 126.99, QED 0.45
Compound (SMILES): COc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3C)c2cc1OC
InChIKey: IPQFUDKAKIGJNN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 433.5, ALogP 3.58, HBA 10, HBD 2, PSA 126.99, QED 0.44
Compound (SMILES): COc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC
InChIKey: KXPADQKFKCAVSF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 453.92, ALogP 3.93, HBA 10, HBD 2, PSA 126.99, QED 0.42
Compound (SMILES): COc1cc2nc(-c3cccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC
InChIKey: FIEFELYFISMRLD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 452.93, ALogP 4.53, HBA 9, HBD 2, PSA 114.1, QED 0.41
Compound (SMILES): Cc1cc2ncn(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
InChIKey: VWSBJGRZGAULGR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 304.36, ALogP 2.75, HBA 6, HBD 2, PSA 95.64, QED 0.56
Compound (SMILES): Cc1cc2nc(-c3cscn3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
InChIKey: LTVJIDPPWFXVJV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH
Measurement: Ki = 0.096 nM (pChEMBL 10.020000457763672)
Descriptors: MW 387.47, ALogP 3.87, HBA 8, HBD 2, PSA 108.53, QED 0.48
Compound (SMILES): Cc1cc2nc(-c3ccsc3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
InChIKey: NWQMGGJACYQJSH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH
Measurement: Ki = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 386.48, ALogP 4.48, HBA 7, HBD 2, PSA 95.64, QED 0.47
Compound (SMILES): Cc1cc2nc(-c3cncn3C)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
InChIKey: PXFFJAMXUZLLAE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 384.45, ALogP 3.15, HBA 8, HBD 2, PSA 113.46, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc([C@H]3C[C@H]4CC[C@H]3N4)cnc2F)cc1
InChIKey: VYBKMQYOOUBJRG-XNRPHZJLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.33, ALogP 3.4, HBA 4, HBD 1, PSA 68.06, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc([C@H]3C[C@H]4CC[C@H]3N4)cnc2F)c1
InChIKey: IMNMXRIDDYENFD-XNRPHZJLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 313.33, ALogP 3.4, HBA 4, HBD 1, PSA 68.06, QED 0.54
Compound (SMILES): Fc1ncc([C@H]2C[C@H]3CC[C@H]2N3)cc1-c1ccncc1
InChIKey: CEWXULHLBUPCIU-UMVBOHGHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 269.32, ALogP 2.89, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): Fc1ncc([C@H]2C[C@H]3CC[C@H]2N3)cc1-c1ccnc(Cl)c1
InChIKey: LIGOAIBKNPZYHD-YRGRVCCFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 303.77, ALogP 3.54, HBA 3, HBD 1, PSA 37.81, QED 0.86
Compound (SMILES): Fc1ncc([C@H]2C[C@H]3CC[C@H]2N3)cc1-c1cccnc1
InChIKey: YNZDJAQJOUFZIH-UMVBOHGHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 269.32, ALogP 2.89, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): COCCNc1nc2ccc(C#CC(C)(C)O)cc2n1-c1ccnc(N)n1
InChIKey: ZGLIZEYZNJYHGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 366.43, ALogP 1.58, HBA 8, HBD 3, PSA 111.11, QED 0.46
Compound (SMILES): COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1
InChIKey: RZXMIHOUHYSGJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQU5
Assay: Inhibition of PAK6 (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 406.49, ALogP 2.5, HBA 8, HBD 3, PSA 111.11, QED 0.44
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: AYCPARAPKDAOEN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using Syntide2 peptide as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): Cc1nc2ccc(C#CC(C)(C)O)cc2n1-c1ncnc(N)n1
InChIKey: DWGBKURMOSNLJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 308.35, ALogP 1.22, HBA 7, HBD 2, PSA 102.74, QED 0.66
Compound (SMILES): Cc1nc2ccc(C#CC(C)(C)CO)cc2n1-c1ncnc(N)n1
InChIKey: NHHKXIKJWPOLLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 322.37, ALogP 1.47, HBA 7, HBD 2, PSA 102.74, QED 0.69
Compound (SMILES): Cc1nc2ccc(C#CC(C)(O)CO)cc2n1-c1ncnc(N)n1
InChIKey: XFZMSTKVAOPBGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 324.34, ALogP 0.2, HBA 8, HBD 3, PSA 122.97, QED 0.58
Compound (SMILES): Cc1nc2ccc(C#CC(C)(O)CC3CC3)cc2n1-c1ncnc(N)n1
InChIKey: QLGJIHXONUCKCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 348.41, ALogP 2, HBA 7, HBD 2, PSA 102.74, QED 0.7
Compound (SMILES): Cc1nc2ccc(C#CC3(O)COC3)cc2n1-c1ncnc(N)n1
InChIKey: UMBMEFUZZGMMFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 322.33, ALogP 0.21, HBA 8, HBD 2, PSA 111.97, QED 0.62
Compound (SMILES): Cc1nc2ccc(C#CC3(O)CCCOC3)cc2n1-c1ncnc(N)n1
InChIKey: FOCCTOACHHXXEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 350.38, ALogP 0.99, HBA 8, HBD 2, PSA 111.97, QED 0.63
Compound (SMILES): Cc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ncnc(N)n1
InChIKey: RSIUBEYNBJJYTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 348.41, ALogP 2.15, HBA 7, HBD 2, PSA 102.74, QED 0.65
Compound (SMILES): Cc1nc2ccc(C#C[C@@]3(O)C[C@@H]4CC[C@H]3C4)cc2n1-c1ncnc(N)n1
InChIKey: QSRKSZPCUAAIHM-QEEYODRMSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 360.42, ALogP 2, HBA 7, HBD 2, PSA 102.74, QED 0.64
Compound (SMILES): Cc1cc([C@](C)(O)C#Cc2ccc3nc(C)n(-c4ncnc(N)n4)c3c2)no1
InChIKey: ZFRQNWZAAWONFN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 375.39, ALogP 1.66, HBA 9, HBD 2, PSA 128.77, QED 0.51
Compound (SMILES): Cc1nc2ccc(C#C[C@@](C)(O)c3nccs3)cc2n1-c1ncnc(N)n1
InChIKey: WEYHPOGMCAKDPJ-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 377.43, ALogP 1.82, HBA 9, HBD 2, PSA 115.63, QED 0.51
Compound (SMILES): Cc1nc2ccc(C#CC(C)(O)c3ncccn3)cc2n1-c1ncnc(N)n1
InChIKey: VCIGLTHIUVBNRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 372.39, ALogP 1.15, HBA 9, HBD 2, PSA 128.52, QED 0.5
Compound (SMILES): CCNc1nc2ccc(C#CC(C)(C)O)cc2n1-c1ncnc(N)n1
InChIKey: NDZPPXQOOUNQTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 337.39, ALogP 1.35, HBA 8, HBD 3, PSA 114.77, QED 0.62