lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=[N+]=[N-])NC(=O)[C@H](CCCC)NC(C)=O)C(N)=O
InChIKey: XSZXAQQQODZNFG-PMHRFVFWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 3.66 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1052.26
Compound (SMILES): CCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCN=[N+]=[N-])NC(=O)[C@H](CCCC)NC(C)=O)C(N)=O
InChIKey: IEQKKCKIIGHHAM-PMHRFVFWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 1052.26
Compound (SMILES): CCCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CN=[N+]=[N-])NC(=O)[C@H](CCCC)NC(C)=O)C(N)=O
InChIKey: NQOHSNNZYWQEMU-ZRBRQIMBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 1052.26
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCN=[N+]=[N-])C(N)=O
InChIKey: FAONKRMCZFSASU-PCYFNTAWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 1038.23
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCN=[N+]=[N-])NC(=O)[C@H](CCCC)NC(C)=O)C(N)=O
InChIKey: NMYXFCWJVYVJBL-PCYFNTAWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 1038.23
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(N)=O
InChIKey: VYNGHUMPDYNLGJ-ZRBRQIMBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity at mouse MC1R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1083.27
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1Cc2cn(nn2)CCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: KXPGBMNMTKVKHX-ZRBRQIMBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cn(nn2)CCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: KRBJCNKRJSCANK-PMHRFVFWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCCc2cn(nn2)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: OGFCDQWHBMDEHB-PMHRFVFWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCCCc2cn(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: YMFIKOFGKXEQLT-ZRBRQIMBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: PIOLFYWBAQKAOU-PMHRFVFWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCCn2cc(nn2)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: QILKOMANHAGCIP-PMHRFVFWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCn2cc(nn2)CCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: OKIOWNSFKRZTEZ-PMHRFVFWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1Cn2cc(nn2)CCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: PEHRFDFLAZQRNT-ZRBRQIMBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cn(nn2)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: WHCCJAAINZRHAM-PCYFNTAWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1034.2
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCn2cc(nn2)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: XUYPJACQMZDKJH-PCYFNTAWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1034.2
Compound (SMILES): CC(C)(C)c1cc(CN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)c(O)c2)cc(C(C)(C)C)c1
InChIKey: AMYVQFXKGYPZLQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
Measurement: Ki = 145.8 nM (pChEMBL 6.840000152587891)
Descriptors: MW 767.21, ALogP 8.46, HBA 5, HBD 2, PSA 115.22, QED 0.1
Compound (SMILES): O=C(CC(Sc1ccc(Cl)cc1)C(=O)O)c1ccc(C2CCCCC2)cc1
InChIKey: UTDWHKHTQVYLAL-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversible inhibition of human recombinant N-terminal His-tagged Bcl-xL (1 to 209) expressed in Escherichia coli BL21(DE3) after 30 to 120 mins by TR-FRET assay in presence of F-bid
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 402.94, ALogP 6.21, HBA 3, HBD 1, PSA 54.37, QED 0.44
Compound (SMILES): C[C@@H]1CN([C@@H](C)C(=O)O)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: XAEPMFMCFFIZDH-FUMQJTLXSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 666.65, ALogP 5.12, HBA 6, HBD 3, PSA 145.35, QED 0.28
Compound (SMILES): O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: MVGWUTBTXDYMND-QGZVFWFLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 457.49, ALogP 6.93, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1[nH]c2cnccc2c1C)C(F)(F)F
InChIKey: JTNNQTQMGYMRGO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.44, ALogP 5.52, HBA 2, HBD 2, PSA 48.91, QED 0.55
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(C)cncc2[nH]1)C(F)(F)F
InChIKey: WPHQTOKGVMHYCJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 408.44, ALogP 5.52, HBA 2, HBD 2, PSA 48.91, QED 0.55
Compound (SMILES): Cc1cc2cc(CC(O)(CC(C)(C)c3cc(F)ccc3C)C(F)(F)F)[nH]c2cn1
InChIKey: AFQIBZSGVWHLSI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 408.44, ALogP 5.52, HBA 2, HBD 2, PSA 48.91, QED 0.55
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C)nc(C)c2[nH]1)C(F)(F)F
InChIKey: CXXWEXDTTVWKSJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 438.47, ALogP 5.53, HBA 3, HBD 2, PSA 58.14, QED 0.5
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(-c3ccccc3)ncc2[nH]1)C(F)(F)F
InChIKey: COSBNJYEIDBEST-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 470.51, ALogP 6.88, HBA 2, HBD 2, PSA 48.91, QED 0.3
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(N)ncc2[nH]1)C(F)(F)F
InChIKey: VVCVRVUPFSJFRH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 409.43, ALogP 4.8, HBA 3, HBD 3, PSA 74.93, QED 0.53
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(N(C)C)ncc2[nH]1)C(F)(F)F
InChIKey: GJXAQWRUPWTIBX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 437.48, ALogP 5.28, HBA 3, HBD 2, PSA 52.15, QED 0.52
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(OC(C)C)ncc2[nH]1)C(F)(F)F
InChIKey: PHUOGFXDMSBGIK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.49, ALogP 6, HBA 3, HBD 2, PSA 58.14, QED 0.43
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F
InChIKey: CVNFMOXXWTZVDU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 479.52, ALogP 5.05, HBA 4, HBD 2, PSA 61.38, QED 0.49
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C(N)=O)ncc2[nH]1)C(F)(F)F
InChIKey: TYOOOSONZFYFLZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 437.44, ALogP 4.31, HBA 3, HBD 3, PSA 92, QED 0.5
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F
InChIKey: OVDGYTOZNODCOE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 488.5, ALogP 4.32, HBA 5, HBD 2, PSA 92.28, QED 0.48
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1
InChIKey: QDMKBJCCHCGTOQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 447.5, ALogP 4.6, HBA 4, HBD 2, PSA 61.38, QED 0.58
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(F)c1
InChIKey: JNJSRSUVKCYZLN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 465.49, ALogP 4.74, HBA 4, HBD 2, PSA 61.38, QED 0.52
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccc(F)cc1
InChIKey: KAEZOVLEAHIZGN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 465.49, ALogP 4.74, HBA 4, HBD 2, PSA 61.38, QED 0.52
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F
InChIKey: QGPHIACZTUTSAR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.52, ALogP 4.75, HBA 5, HBD 2, PSA 70.61, QED 0.46
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(O)c1
InChIKey: ZDRXNMVEXXVGIO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 463.5, ALogP 4.31, HBA 5, HBD 3, PSA 81.61, QED 0.51
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1C(N)=O
InChIKey: KXMQLNZZFBQWDK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.53, ALogP 3.7, HBA 5, HBD 3, PSA 104.47, QED 0.47
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1S(C)(=O)=O
InChIKey: VDSMZEJGVOMCGQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 525.59, ALogP 4.01, HBA 6, HBD 2, PSA 95.52, QED 0.48
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1S(N)(=O)=O
InChIKey: BAOUXBDVAPNGRU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 526.58, ALogP 3.25, HBA 6, HBD 3, PSA 121.54, QED 0.43
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(C(N)=O)c1
InChIKey: CTEXWUFIJCMWCX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 490.53, ALogP 3.7, HBA 5, HBD 3, PSA 104.47, QED 0.47
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(S(C)(=O)=O)c1
InChIKey: ZDCRSQSGCDAAAC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 525.59, ALogP 4.01, HBA 6, HBD 2, PSA 95.52, QED 0.48
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(S(N)(=O)=O)c1
InChIKey: WGPUIGWWPPLBBA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 526.58, ALogP 3.25, HBA 6, HBD 3, PSA 121.54, QED 0.43
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccccc1C(N)=O
InChIKey: IWTKLSNKJDHVML-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 483.51, ALogP 3.27, HBA 5, HBD 3, PSA 126.14, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1C(C)(C)CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F
InChIKey: KFKJRDMWSDTAFQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of RU-486 from MR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 497.54, ALogP 3.53, HBA 5, HBD 3, PSA 112.15, QED 0.46
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccccc1S(C)(=O)=O
InChIKey: ZHDQJPLHDTXEKR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 518.58, ALogP 3.57, HBA 6, HBD 2, PSA 117.19, QED 0.49
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccccc1S(N)(=O)=O
InChIKey: NHDBZQPHSRUJIZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 519.57, ALogP 2.82, HBA 6, HBD 3, PSA 143.21, QED 0.44
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccc(F)cc1C(N)=O
InChIKey: OXRSLCFSOLYHEH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 501.5, ALogP 3.41, HBA 5, HBD 3, PSA 126.14, QED 0.43
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccc(Cl)cc1C(N)=O
InChIKey: UAYXTLWPZTYJEV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 517.96, ALogP 3.92, HBA 5, HBD 3, PSA 126.14, QED 0.44
Compound (SMILES): Cc1ccc(C(C)(C)CC(O)(Cc2cc3cc(S(C)(=O)=O)ncc3[nH]2)C(F)(F)F)c(C(N)=O)c1
InChIKey: KBCDLIHQEVOPOI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 497.54, ALogP 3.58, HBA 5, HBD 3, PSA 126.14, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccccc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: HYFZBJIDQLQGIG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.54, ALogP 3.66, HBA 5, HBD 3, PSA 126.14, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: AUIFRJWXYUNPPV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 515.53, ALogP 3.8, HBA 5, HBD 3, PSA 126.14, QED 0.39
Compound (SMILES): CC(C)S(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: XDLANRATEHYNAI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 529.56, ALogP 4.19, HBA 5, HBD 3, PSA 126.14, QED 0.38
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1cccc2c1S(=O)(=O)CC2
InChIKey: OXLAICHJWSSTJE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 530.59, ALogP 3.5, HBA 6, HBD 2, PSA 117.19, QED 0.5
Compound (SMILES): CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccccc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: HYFZBJIDQLQGIG-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 497.54, ALogP 3.66, HBA 5, HBD 3, PSA 126.14, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: AUIFRJWXYUNPPV-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 515.53, ALogP 3.8, HBA 5, HBD 3, PSA 126.14, QED 0.39
Compound (SMILES): O=C(O)CC1CCn2c1cc1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12
InChIKey: PESLCTHINYVCSC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 457.49, ALogP 6.86, HBA 3, HBD 1, PSA 51.46, QED 0.44
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: CGXHFSJDSWAEMT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant SRC using poly(Glu,Tyr) substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 3.61, HBA 5, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): COc1cc(-c2nc(-c3c[nH]c4ccc(O)cc34)c[nH]c2=O)cc(OC)c1OC
InChIKey: ILINNDGNZFNSHG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-KiT
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 393.4, ALogP 3.32, HBA 6, HBD 3, PSA 109.46, QED 0.48
Compound (SMILES): COc1cccc(-c2c[nH]c(=O)c(-c3cc(OC)c(OC)c(OC)c3)n2)c1
InChIKey: OEQWBDUPGNATTH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-KiT
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 368.39, ALogP 3.14, HBA 6, HBD 1, PSA 82.67, QED 0.72
Compound (SMILES): COc1cc(-c2nc(-c3cccc(Cl)c3)c[nH]c2=O)cc(OC)c1OC
InChIKey: TVHBNAVDYMOCTJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-KiT
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 372.81, ALogP 3.78, HBA 5, HBD 1, PSA 73.44, QED 0.74
Compound (SMILES): COc1cc(-c2nc(-c3ccc(O)cc3)c[nH]c2=O)cc(OC)c1OC
InChIKey: HKJTXJSNNOJDKA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-KiT
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 354.36, ALogP 2.84, HBA 6, HBD 2, PSA 93.67, QED 0.73
Compound (SMILES): COc1cc(-c2c[nH]c(=O)c(-c3cc(OC)c(OC)c(OC)c3)n2)ccc1O
InChIKey: XRMSZZGPKBSNTA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-KiT
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.39, ALogP 2.84, HBA 7, HBD 2, PSA 102.9, QED 0.67
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: ZZZMLSGWZAFWHA-QKDCVEJESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 418.42, ALogP 5.06, HBA 2, HBD 2, PSA 69.64, QED 0.73
Compound (SMILES): O=C(O)c1cc(F)ccc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: JLVUZSRCFYVLQG-ZSOGYDGISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 436.4, ALogP 5.2, HBA 2, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)c1
InChIKey: ACIYUYIAZNHVED-QKDCVEJESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 448.44, ALogP 5.07, HBA 3, HBD 2, PSA 78.87, QED 0.68
Compound (SMILES): O=C(O)c1cc(Cl)ccc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: ZURQJVZWXQJVGJ-ZSOGYDGISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 452.86, ALogP 5.71, HBA 2, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)c1
InChIKey: QTEQNMQSANNRQL-QKDCVEJESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 496.51, ALogP 4.46, HBA 4, HBD 2, PSA 103.78, QED 0.65
Compound (SMILES): O=C(O)c1cccnc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: MDWUZADCYVCQNO-ZSOGYDGISA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 419.4, ALogP 4.46, HBA 3, HBD 2, PSA 82.53, QED 0.77
Compound (SMILES): O=C(O)c1cnccc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: JZWRBLGQVCTHKC-ZSOGYDGISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 419.4, ALogP 4.46, HBA 3, HBD 2, PSA 82.53, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)cn1
InChIKey: KGAYRJHUIIQQLX-QKDCVEJESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 433.43, ALogP 4.76, HBA 3, HBD 2, PSA 82.53, QED 0.73
Compound (SMILES): O=C(O)c1cnncc1NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: OAIRCWVKNKXXQY-XYYAHUGASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 420.39, ALogP 3.85, HBA 4, HBD 2, PSA 95.42, QED 0.79
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: YNHGVYGMFAREOF-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of human recombinant MMP10 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 491.48, ALogP 3.32, HBA 6, HBD 3, PSA 130.61, QED 0.33
Compound (SMILES): COc1ccc(C/N=C2\N[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: BUJSHVIRKFEOPO-MROQNXINSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 296.32, ALogP -1.36, HBA 6, HBD 5, PSA 114.54, QED 0.47
Compound (SMILES): OC[C@H]1N/C(=N\Cc2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: CBPPUIKZPUOBHJ-NOOOWODRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-nitrophenyl-beta-D-galactopyranoside substrate before enzyme addition measured over 45 mins at 27 secs intervals by UV/Vis based spectroscopy
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 334.29, ALogP -0.35, HBA 5, HBD 5, PSA 105.31, QED 0.52
Compound (SMILES): OC[C@H]1N/C(=N\Cc2ccc(F)cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: VUYADKKPDCVOMC-NOOOWODRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 284.29, ALogP -1.23, HBA 5, HBD 5, PSA 105.31, QED 0.48
Compound (SMILES): C#CCOC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2C2(C(F)(F)F)N=N2)c1
InChIKey: SZNITYDUDLYKRD-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Competitive inhibition of MDH2 (unknown origin) using varying NADH level by oxaloacetate-dependent NADH oxidation based Lineweaver-Burk plot
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 567.56, ALogP 5.85, HBA 7, HBD 2, PSA 109.58, QED 0.24
Compound (SMILES): Nc1nc2[nH]c(SCC(=O)c3ccc(-c4ccccc4)cc3)nc2c(=O)[nH]1
InChIKey: JPQMPGXXKRYOGX-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacteria
UniProt: P0AC13
Assay: Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis
Measurement: Kd = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 377.43, ALogP 2.87, HBA 6, HBD 3, PSA 117.52, QED 0.36
Compound (SMILES): COc1ccc(CCSc2nc3c(=O)[nH]c(N)nc3[nH]2)cc1
InChIKey: ISZMICRPVFDXDP-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacteria
UniProt: P0AC13
Assay: Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis
Measurement: Kd = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.37, ALogP 1.57, HBA 6, HBD 3, PSA 109.68, QED 0.62
Compound (SMILES): CC(=O)CSc1nc2c(=O)[nH]c(N)nc2[nH]1
InChIKey: CPDNFQMNPGNUMF-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacteria
UniProt: P0AC13
Assay: Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis
Measurement: Kd = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 239.26, ALogP -0.09, HBA 6, HBD 3, PSA 117.52, QED 0.64
Compound (SMILES): Nc1nc2[nH]c(SCc3ccccc3)nc2c(=O)[nH]1
InChIKey: RHAPVHANDLLSAI-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacteria
UniProt: P0AC13
Assay: Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis
Measurement: Kd = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 273.32, ALogP 1.52, HBA 5, HBD 3, PSA 100.45, QED 0.63
Compound (SMILES): Nc1nc2[nH]c(SCc3ccccc3F)nc2c(=O)[nH]1
InChIKey: DBXBVKPIQPXRBY-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 291.31, ALogP 1.66, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Nc1nc2[nH]c(SCc3ccccc3C(F)(F)F)nc2c(=O)[nH]1
InChIKey: USLXLGBNYPWUAW-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacteria
UniProt: P0AC13
Assay: Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis
Measurement: Kd = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 341.32, ALogP 2.54, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)NCCOc1ccc(S(N)(=O)=O)cc1
InChIKey: YZORVHQTGOBYRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 by stopped flow CO2 hydrase assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 316.38, ALogP 1.24, HBA 5, HBD 2, PSA 107.72, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)NCCCOc1ccc(S(N)(=O)=O)cc1
InChIKey: IKUSUCOSTUIEBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 by stopped flow CO2 hydrase assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 330.41, ALogP 1.63, HBA 5, HBD 2, PSA 107.72, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)NCCCCOc1ccc(S(N)(=O)=O)cc1
InChIKey: ULDQAZFJSXNRJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 by stopped flow CO2 hydrase assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 344.43, ALogP 2.02, HBA 5, HBD 2, PSA 107.72, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCOc1ccc(S(N)(=O)=O)cc1
InChIKey: XYFXZMDXSWPTDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 by stopped flow CO2 hydrase assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 358.46, ALogP 2.41, HBA 5, HBD 2, PSA 107.72, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCOc1ccc(S(N)(=O)=O)cc1
InChIKey: BRGLSNPXZWXVDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 by stopped flow CO2 hydrase assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 372.49, ALogP 2.8, HBA 5, HBD 2, PSA 107.72, QED 0.65
Compound (SMILES): NCCOc1ccc(S(N)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIKey: XXALYERTSXEAKY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 by stopped flow CO2 hydrase assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 216.26, ALogP -0.33, HBA 4, HBD 2, PSA 95.41, QED 0.72
Compound (SMILES): NCCCOc1ccc(S(N)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIKey: CPTHBKOGGUIFMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 by stopped flow CO2 hydrase assay
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 230.29, ALogP 0.06, HBA 4, HBD 2, PSA 95.41, QED 0.7
Compound (SMILES): NCCCCOc1ccc(S(N)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIKey: SILMZNASKNUVMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 by stopped flow CO2 hydrase assay
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 244.32, ALogP 0.45, HBA 4, HBD 2, PSA 95.41, QED 0.71
Compound (SMILES): NCCCCCOc1ccc(S(N)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIKey: ABDWJQPCIDIIEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 by stopped flow CO2 hydrase assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 258.34, ALogP 0.84, HBA 4, HBD 2, PSA 95.41, QED 0.71
Compound (SMILES): NCCCCCCOc1ccc(S(N)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIKey: GUCJWHVYQFGMAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 by stopped flow CO2 hydrase assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 272.37, ALogP 1.23, HBA 4, HBD 2, PSA 95.41, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(OCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIKey: ZLTMXEAUQWLLGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 by stopped flow CO2 hydrase assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 605.65, ALogP 3.98, HBA 8, HBD 5, PSA 181.19, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIKey: XQAPUQZYDLXTHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 by stopped flow CO2 hydrase assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 619.68, ALogP 4.37, HBA 8, HBD 5, PSA 181.19, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIKey: GBKWJKOEXMBMQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 by stopped flow CO2 hydrase assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 633.7, ALogP 4.76, HBA 8, HBD 5, PSA 181.19, QED 0.08
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(NC(=S)NCCOc4ccc(S(N)(=O)=O)cc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.[Cl-]
InChIKey: CBAVVYBXHCIFRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 by stopped flow CO2 hydrase assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 660.8, ALogP 4.01, HBA 7, HBD 4, PSA 150.14, QED 0.08
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(NC(=S)NCCCOc4ccc(S(N)(=O)=O)cc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.[Cl-]
InChIKey: XQXSZMUUSXRRJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 by stopped flow CO2 hydrase assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 674.83, ALogP 4.4, HBA 7, HBD 4, PSA 150.14, QED 0.07
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCc2ccccc2)c(F)c1NC1CCCCCCCCCCC1
InChIKey: VWMDRRXNOPHEJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 528.71, ALogP 7.17, HBA 4, HBD 2, PSA 72.19, QED 0.3
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1cc(I)c2c(c1)C(=O)C(=O)N2CCCF
InChIKey: XFDDCMWVWGKTPZ-NSHDSACASA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 510.33, ALogP 1.98, HBA 5, HBD 0, PSA 83.99, QED 0.41
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)c2c(c1)C(=O)C(=O)N2CCCF
InChIKey: AEYFPXLRNOQPNR-NSHDSACASA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 418.87, ALogP 2.03, HBA 5, HBD 0, PSA 83.99, QED 0.63
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(F)c21
InChIKey: DOVOIZGMETXBAW-LBPRGKRZSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 using Ac-VEID-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 78900 nM (pChEMBL 4.099999904632568)
Descriptors: MW 398.46, ALogP 1.95, HBA 5, HBD 0, PSA 83.99, QED 0.66
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1cc(F)c2c(c1)C(=O)C(=O)N2CCCF
InChIKey: ACIRQJGPTIFUPJ-NSHDSACASA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 using Ac-VEID-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 402.42, ALogP 1.51, HBA 5, HBD 0, PSA 83.99, QED 0.65
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)nc(OCCCN2CCCCC2)c1Cl
InChIKey: MSFUOAXHQLXDAO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG channel in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 380.32, ALogP 5.01, HBA 4, HBD 0, PSA 38.25, QED 0.66
Compound (SMILES): CC1C(=O)c2nn(C(C)(C)C)cc2OC12CCN(C(=O)c1ccc3[nH]ncc3c1)CC2
InChIKey: HQXMPEWGFMBNRN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 after 1 hr by transcreener assay
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 421.5, ALogP 3.4, HBA 6, HBD 1, PSA 93.11, QED 0.65
Compound (SMILES): CC(C)(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C2
InChIKey: FHBBPFODBREWBF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 after 1 hr by transcreener assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 405.5, ALogP 3.57, HBA 5, HBD 1, PSA 83.88, QED 0.67
Compound (SMILES): CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C2
InChIKey: BJMKYJZZEBEMKH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 after 1 hr by transcreener assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 391.48, ALogP 3.39, HBA 5, HBD 1, PSA 83.88, QED 0.73
Compound (SMILES): CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3cnc4cc[nH]c4c3)CC1)C2
InChIKey: QOPWTEZWCHPGGC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 after 1 hr by transcreener assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 391.48, ALogP 3.39, HBA 5, HBD 1, PSA 83.88, QED 0.73
Compound (SMILES): Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1
InChIKey: BDXXSFOJPYSYOC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat recombinant ACC1 assessed as incorporation of [14C]bicarbonate into [14C]malonyl-CoA by radiometric assay
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 405.5, ALogP 3.7, HBA 5, HBD 1, PSA 83.88, QED 0.7
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: DVWXXJHSHNVODR-SFHVURJKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.56, ALogP 3.82, HBA 5, HBD 1, PSA 59.27, QED 0.68
Compound (SMILES): CC(C)N1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: OEYYOVRNPJSWTO-IBGZPJMESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulation of human recombinant GLP1 receptor expressed in 9-3-H cells by calcium mobilization assay in presence of EC20 of exenatide
Measurement: EC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 434.58, ALogP 4.21, HBA 5, HBD 1, PSA 59.27, QED 0.65
Compound (SMILES): CCC(C)NCC(O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: CRSBMRJNJIXPFW-UHFFFAOYSA-N
Target: Plasma membrane ATPase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P05030
Assay: Allosteric inhibition of H+ ATPase pma1 isoform by measuring NADP-coupled ATPase activity in presence of 10 mM ATP by spectrophotometry method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.3, ALogP 4.85, HBA 3, HBD 2, PSA 37.19, QED 0.66
Compound (SMILES): O=c1c2ncn3nc(-c4ccccc4)cc3c2c(C2CCCC2)nn1Cc1ccccc1
InChIKey: ZEWYSXWXUBWGAG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 421.5, ALogP 4.81, HBA 6, HBD 0, PSA 65.08, QED 0.42