lovingscience/chembl-v37-raw-activities huggingface dataset:
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), 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 = 395 nM (pChEMBL 6.400000095367432)
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), 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 = 11600 nM (pChEMBL 4.940000057220459)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
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), 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 = 668 nM (pChEMBL 6.170000076293945)
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), 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 = 360 nM (pChEMBL 6.440000057220459)
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), 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 = 3260 nM (pChEMBL 5.489999771118164)
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), 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 = 553 nM (pChEMBL 6.260000228881836)
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), 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 = 964 nM (pChEMBL 6.019999980926514)
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), 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 = 1210 nM (pChEMBL 5.920000076293945)
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), 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 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.54, ALogP 2.73, HBA 6, HBD 2, PSA 74.69, QED 0.83
Compound (SMILES): O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(N[C@H]2CCOC2)nc1C1CCCC1
InChIKey: VMTZDIHMLVWUQZ-ROHHVLADSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 426.56, ALogP 3, HBA 6, HBD 3, PSA 96.37, QED 0.67
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), 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 = 412 nM (pChEMBL 6.380000114440918)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
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), 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 = 552 nM (pChEMBL 6.260000228881836)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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), 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 = 304 nM (pChEMBL 6.519999980926514)
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), 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 > 24400 nM (pChEMBL 4.61299991607666)
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), 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 = 6910 nM (pChEMBL 5.159999847412109)
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), 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 = 179 nM (pChEMBL 6.75)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
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), 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 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), 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 = 125 nM (pChEMBL 6.900000095367432)
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), 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 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 364.47, ALogP 1.9, HBA 6, HBD 2, PSA 80.68, QED 0.85
Compound (SMILES): COc1cc2c(=O)n(CCc3cccc(Cl)c3)ccc2cc1-n1cnc(C)c1
InChIKey: KTZKXUJQVIJUTR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 > 15800 nM (pChEMBL 4.801000118255615)
Descriptors: MW 393.87, ALogP 4.4, HBA 5, HBD 0, PSA 49.05, QED 0.5
Compound (SMILES): COc1c(-n2cnc(C)c2)ccc2c(=O)n(CCc3cccc(Cl)c3)ccc12
InChIKey: ZOFFXRMCWNHNJZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 393.87, ALogP 4.4, HBA 5, HBD 0, PSA 49.05, QED 0.5
Compound (SMILES): Cc1cn(-c2ccc3c(=O)n(Cc4cccc(C(F)(F)F)c4)ccc3c2O)cn1
InChIKey: BAFZDGGODDOWMV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 399.37, ALogP 4.27, HBA 5, HBD 1, PSA 60.05, QED 0.56
Compound (SMILES): Cc1cn(-c2ccc3c(c2O)CCN(Cc2cccc(C(F)(F)F)c2)C3=O)cn1
InChIKey: VBGHXRDKKCVQKD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.39, ALogP 4.1, HBA 4, HBD 1, PSA 58.36, QED 0.72
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc(C(F)(F)F)c2)C3=O)cn1
InChIKey: DVLHRVTYZXQIFL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 1635 nM (pChEMBL 5.789999961853027)
Descriptors: MW 402.38, ALogP 3.02, HBA 5, HBD 0, PSA 60.13, QED 0.68
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CC2(c4ccc(Cl)cc4)CC2)C3=O)cn1
InChIKey: GTJLNXXRAGOAKD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 408.89, ALogP 3.18, HBA 5, HBD 0, PSA 60.13, QED 0.67
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2C(F)(F)F)C3=O)cn1
InChIKey: OGHJXOTVUXFYPG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 432.4, ALogP 2.9, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2Cl)C3=O)cn1
InChIKey: OMLMKKKGMTYKBO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 1498 nM (pChEMBL 5.820000171661377)
Descriptors: MW 398.85, ALogP 2.53, HBA 6, HBD 0, PSA 69.36, QED 0.66
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2cccc(C(F)(F)F)c2)C3=O)cn1
InChIKey: PVQOWOXVZFGCMX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 432.4, ALogP 2.9, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(C(F)(F)F)cc2)C3=O)cn1
InChIKey: SIXQXJYSEYZYKS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 432.4, ALogP 2.9, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(F)(F)F)C3=O)cn1
InChIKey: NSFZNVJVLSAVRN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in HEK293 NdeltaE cells assessed as inhibition of notch signalling
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in HEK293 NdeltaE cells assessed as inhibition of notch signalling
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.85, ALogP 3.55, HBA 6, HBD 0, PSA 69.36, QED 0.58
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2cccc4ccc(F)cc24)C3=O)cn1
InChIKey: JKYPDGRYYKKADH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 432.46, ALogP 3.17, HBA 6, HBD 0, PSA 69.36, QED 0.49
Compound (SMILES): C#CCCCOc1ccc(C(=O)c2cccc(OCCN3CCn4c(ccc(-n5cnc(C)c5)c4=O)C3=O)c2)cc1
InChIKey: LMHCSROINXGOON-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as reduction of amyloid beta 42 level preincubated for 30 mins measured after 1.5 hrs by Western blotting analysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 550.62, ALogP 3.9, HBA 8, HBD 0, PSA 95.66, QED 0.16
Compound (SMILES): COc1cc2nc(-c3ccco3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC
InChIKey: BRWUKGGEWWXVMJ-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 = 0.024 nM (pChEMBL 10.619999885559082)
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), 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 = 0.36 nM (pChEMBL 9.4399995803833)
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), 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 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), 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 = 572 nM (pChEMBL 6.239999771118164)
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), 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 = 1564 nM (pChEMBL 5.809999942779541)
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), 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 = 437 nM (pChEMBL 6.360000133514404)
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), 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 = 2299 nM (pChEMBL 5.639999866485596)
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), 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 = 0.14 nM (pChEMBL 9.850000381469727)
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), 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 = 0.6 nM (pChEMBL 9.220000267028809)
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), 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 = 4.2 nM (pChEMBL 8.380000114440918)
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), 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 = 0.2 nM (pChEMBL 9.699999809265137)
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] 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 > 100000 nM (pChEMBL 4)
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] 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 = 5.495 nM (pChEMBL 8.260000228881836)
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: 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 = 15300 nM (pChEMBL 4.820000171661377)
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] 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 > 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] 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 > 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: 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 > 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] 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 > 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] 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 > 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] 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 > 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] 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 > 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] 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 > 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: 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 > 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] 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 > 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] 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 > 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 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 = 72400 nM (pChEMBL 4.139999866485596)
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 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 = 12300 nM (pChEMBL 4.909999847412109)
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 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 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 250.33, ALogP 0.53, HBA 5, HBD 1, PSA 83.01, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccn1
InChIKey: CIMKPGAWTHODDN-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant his6-tagged DPP4 (unknown origin) expressed in baculovirus expression system using Ala-pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 244.3, ALogP 0.47, HBA 4, HBD 1, PSA 83.01, QED 0.84
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1cccs1
InChIKey: HXXYRIGBWCPOLL-QXEWZRGKSA-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 = 2600 nM (pChEMBL 5.579999923706055)
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 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 = 3400 nM (pChEMBL 5.46999979019165)
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 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 = 1800 nM (pChEMBL 5.75)
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 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 = 6800 nM (pChEMBL 5.170000076293945)
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 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 = 5400 nM (pChEMBL 5.269999980926514)
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 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 = 2000 nM (pChEMBL 5.699999809265137)
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 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 = 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 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 = 2700 nM (pChEMBL 5.570000171661377)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-ZG cells after 20 mins by FluxOR thallium assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
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), 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 = 0.03 nM (pChEMBL 10.520000457763672)
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), Staphylococcus aureus
UniProt: P0A017
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 = 0.016 nM (pChEMBL 10.800000190734863)
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), 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 = 0.01 nM (pChEMBL 11)
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), 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 = 0.16 nM (pChEMBL 9.800000190734863)
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), 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 = 0.019 nM (pChEMBL 10.720000267028809)
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), 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 = 0.011 nM (pChEMBL 10.960000038146973)
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), 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 = 0.048 nM (pChEMBL 10.319999694824219)
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), 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 = 1607 nM (pChEMBL 5.789999961853027)
Descriptors: MW 304.36, ALogP 2.75, HBA 6, HBD 2, PSA 95.64, QED 0.56
Compound (SMILES): Cc1cc2nc(-c3nccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
InChIKey: RLRIWYVVMLSWOC-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 387.47, ALogP 3.87, HBA 8, HBD 2, PSA 108.53, QED 0.48
Compound (SMILES): Cc1cc2nc(-c3cscn3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
InChIKey: LTVJIDPPWFXVJV-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 = 1101 nM (pChEMBL 5.960000038146973)
Descriptors: MW 387.47, ALogP 3.87, HBA 8, HBD 2, PSA 108.53, QED 0.48
Compound (SMILES): Cc1cc2nc(-c3ccco3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
InChIKey: QSAANSVYWZHQKA-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 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 370.42, ALogP 4.01, HBA 7, HBD 2, PSA 108.78, QED 0.49
Compound (SMILES): Cc1cc2nc(-c3ccoc3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
InChIKey: KAWYXCRRDRVXKM-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 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 370.42, ALogP 4.01, HBA 7, HBD 2, PSA 108.78, QED 0.49
Compound (SMILES): Cc1cc2nc(-c3cccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
InChIKey: SVQAULWAXASJJB-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 = 1026 nM (pChEMBL 5.989999771118164)
Descriptors: MW 386.48, ALogP 4.48, HBA 7, HBD 2, PSA 95.64, QED 0.47
Compound (SMILES): Cc1cc2nc(-c3ccsc3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
InChIKey: NWQMGGJACYQJSH-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 = 663 nM (pChEMBL 6.179999828338623)
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), 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 = 2922 nM (pChEMBL 5.53000020980835)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 99000 nM (pChEMBL 4)
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 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 = 140 nM (pChEMBL 6.849999904632568)
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 N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of human recombinant PAK1 using KKRNRRLSVA as substrate assessed as inhibition constant preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P286
Assay: Inhibition of PAK5 (unknown origin) using peptide 7 as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
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 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 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 308.35, ALogP 1.22, HBA 7, HBD 2, PSA 102.74, QED 0.66