lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIKey: SUXYGJZMCWKJJI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FMS using poly[Glu:Tyr] by Hotspot assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
Compound (SMILES): CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIKey: SUXYGJZMCWKJJI-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human IR using poly[Glu:Tyr] by Hotspot assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
Compound (SMILES): CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIKey: SUXYGJZMCWKJJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using poly[Glu:Tyr] by Hotspot assay
Measurement: IC50 = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
Compound (SMILES): CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIKey: SUXYGJZMCWKJJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] by Hotspot assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
Compound (SMILES): CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIKey: SUXYGJZMCWKJJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using GEEEEYFELVKKKK peptide substrate by Hotspot assay
Measurement: IC50 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
Compound (SMILES): CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIKey: SUXYGJZMCWKJJI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK peptide substrate by Hotspot assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
Compound (SMILES): CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIKey: SUXYGJZMCWKJJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human LYN using poly[Glu:Tyr] by Hotspot assay
Measurement: IC50 < 0.15 nM (pChEMBL 9.824000358581543)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
Compound (SMILES): CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIKey: SUXYGJZMCWKJJI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha using poly[Glu:Tyr] by Hotspot assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
Compound (SMILES): CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIKey: SUXYGJZMCWKJJI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta using poly[Glu:Tyr] by Hotspot assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
Compound (SMILES): CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIKey: SUXYGJZMCWKJJI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using KKKSPGEYVNIEFG by Hotspot assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
Compound (SMILES): CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIKey: SUXYGJZMCWKJJI-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human Tie2/TEK using poly[Glu:Tyr] by Hotspot assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
Compound (SMILES): CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIKey: SUXYGJZMCWKJJI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src using poly[Glu:Tyr] by Hotspot assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
Compound (SMILES): CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIKey: SUXYGJZMCWKJJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate by Hotspot assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
Compound (SMILES): CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIKey: SUXYGJZMCWKJJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate by Hotspot assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
Compound (SMILES): CC(C)NCC(Cc1ccc(Cl)c(F)c1)C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1
InChIKey: ZONXJTCZULSZOX-ATNAJCNCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.06, ALogP 4.08, HBA 6, HBD 1, PSA 61.36, QED 0.63
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2CSC3)CC1
InChIKey: OBTIKMLDJKQPKL-MRXNPFEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 403.94, ALogP 2.1, HBA 6, HBD 1, PSA 75.35, QED 0.84
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2CS(=O)(=O)C3)CC1
InChIKey: SGWVDWXKEWMGSE-MRXNPFEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 435.94, ALogP 0.78, HBA 7, HBD 1, PSA 109.49, QED 0.76
Compound (SMILES): CC1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c21
InChIKey: UDCLTQDGBYLTCA-FQNRMIAFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.97, ALogP 2.66, HBA 6, HBD 1, PSA 75.35, QED 0.82
Compound (SMILES): CCC1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c21
InChIKey: ANUUSLSUVOFECW-PYUWXLGESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 431.99, ALogP 3.05, HBA 6, HBD 1, PSA 75.35, QED 0.78
Compound (SMILES): C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c21
InChIKey: UDCLTQDGBYLTCA-XJKSGUPXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 417.97, ALogP 2.66, HBA 6, HBD 1, PSA 75.35, QED 0.82
Compound (SMILES): C[C@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c21
InChIKey: UDCLTQDGBYLTCA-CZUORRHYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 417.97, ALogP 2.66, HBA 6, HBD 1, PSA 75.35, QED 0.82
Compound (SMILES): C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)c(F)c4)CC3)c21
InChIKey: MGUZARQONFVYEN-BLLLJJGKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.96, ALogP 2.8, HBA 6, HBD 1, PSA 75.35, QED 0.8
Compound (SMILES): C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(F)cc4)CC3)c21
InChIKey: BXFVCKWLQHOSTC-XJKSGUPXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 401.51, ALogP 2.14, HBA 6, HBD 1, PSA 75.35, QED 0.85
Compound (SMILES): C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(F)c(F)c4)CC3)c21
InChIKey: DJVNBIYWLMRTEL-BLLLJJGKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 419.5, ALogP 2.28, HBA 6, HBD 1, PSA 75.35, QED 0.82
Compound (SMILES): C[C@@H]1OCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c21
InChIKey: MSGDINAGVZKNRI-XJKSGUPXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 401.9, ALogP 1.94, HBA 6, HBD 1, PSA 84.58, QED 0.84
Compound (SMILES): C[C@@H]1SCc2ncnc(N3CCN(C(=O)C(Cc4ccc(Cl)cc4)C4(N)CC4)CC3)c21
InChIKey: RRVNJKCGFWBUAU-BUSXIPJBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 458.03, ALogP 3.44, HBA 6, HBD 1, PSA 75.35, QED 0.74
Compound (SMILES): CC(C)NCC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1
InChIKey: KTOSTKQYNJBYHF-KKFHFHRHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.07, ALogP 3.94, HBA 6, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): C[C@@H]1SCc2ncnc(N3CCN(C(=O)C(Cc4ccc(Cl)cc4)CN4CCCC4)CC3)c21
InChIKey: GNCYYLVUGXSYJS-LROBGIAVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.09, ALogP 4.04, HBA 6, HBD 0, PSA 52.57, QED 0.62
Compound (SMILES): Cc1ccc(CC(CNC(C)C)C(=O)N2CCN(c3ncnc4c3[C@H](C)SC4)CC2)cc1
InChIKey: FPCQIAFSAOSSKP-ZQRQZVKFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.66, ALogP 3.6, HBA 6, HBD 1, PSA 61.36, QED 0.69
Compound (SMILES): CC(C)NCC(Cc1ccc(F)c(F)c1)C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1
InChIKey: FJSOOWAXPRYKKH-ATNAJCNCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 475.61, ALogP 3.57, HBA 6, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): CC(C)NC[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1
InChIKey: KTOSTKQYNJBYHF-HKUYNNGSSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 474.07, ALogP 3.94, HBA 6, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): CC(C)NC[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1
InChIKey: KTOSTKQYNJBYHF-PKOBYXMFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 474.07, ALogP 3.94, HBA 6, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): C[C@@H]1SCc2ncnc(N3CCN(C(=O)C(Cc4ccc(Cl)c(F)c4)CC4(N)CC4)CC3)c21
InChIKey: WDUQEQSHKQERBV-MYJWUSKBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 490.05, ALogP 3.97, HBA 6, HBD 1, PSA 75.35, QED 0.66
Compound (SMILES): C[C@@H]1SCc2ncnc(N3CCN(C(=O)C(Cc4ccc(Cl)cc4)CC(C)(C)N)CC3)c21
InChIKey: IBHZHALPFRCFPT-ATNAJCNCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 474.07, ALogP 4.07, HBA 6, HBD 1, PSA 75.35, QED 0.68
Compound (SMILES): C[C@@H]1SCc2ncnc(N3CCN(C(=O)C(Cc4ccc(Cl)c(F)c4)CC(C)(C)N)CC3)c21
InChIKey: VJUHWZYINXKQFS-MYJWUSKBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 492.06, ALogP 4.21, HBA 6, HBD 1, PSA 75.35, QED 0.65
Compound (SMILES): Cc1ccc(CC(CNC(C)C)C(=O)N2CCN(c3ncnc4c3[C@H](C)OC4)CC2)cc1
InChIKey: WKFVBJAKYYNAAM-ZQRQZVKFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.59, ALogP 2.88, HBA 6, HBD 1, PSA 70.59, QED 0.72
Compound (SMILES): CC(C)NCC(Cc1ccc(Cl)c(F)c1)C(=O)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1
InChIKey: IWMNDKWFBRVRRR-ATNAJCNCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476, ALogP 3.37, HBA 6, HBD 1, PSA 70.59, QED 0.66
Compound (SMILES): CC(C)NC[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1
InChIKey: AWTRAMMHFMCVHF-HKUYNNGSSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.01, ALogP 3.23, HBA 6, HBD 1, PSA 70.59, QED 0.69
Compound (SMILES): C[C@@H]1OCc2ncnc(N3CCN(C(=O)C(Cc4ccc(Cl)c(F)c4)CC(C)(C)N)CC3)c21
InChIKey: ZBWCOXQCLNTPRG-MYJWUSKBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 476, ALogP 3.5, HBA 6, HBD 1, PSA 84.58, QED 0.69
Compound (SMILES): CC(=O)N1N=C(c2ccc(S(C)(=O)=O)cc2)CC1c1ccc(Cl)cc1
InChIKey: QNSIXESSHMSQMT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in baculovirus infected SF21 cell
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 376.87, ALogP 3.44, HBA 4, HBD 0, PSA 66.81, QED 0.82
Compound (SMILES): CC(=O)N1N=C(c2ccc(S(C)(=O)=O)cc2)CC1c1ccc(F)cc1
InChIKey: DQHFFFCZUKEEDS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in baculovirus infected SF21 cell
Measurement: IC50 = 19630 nM (pChEMBL 4.710000038146973)
Descriptors: MW 360.41, ALogP 2.93, HBA 4, HBD 0, PSA 66.81, QED 0.85
Compound (SMILES): CC(=O)N1N=C(c2ccc(S(C)(=O)=O)cc2)CC1c1ccc(C)cc1
InChIKey: JJYNQBZWIROMLA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in baculovirus infected SF21 cell
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 356.45, ALogP 3.1, HBA 4, HBD 0, PSA 66.81, QED 0.85
Compound (SMILES): CC(=O)N1N=C(c2ccc(S(C)(=O)=O)cc2)CC1c1ccc(C(F)(F)F)cc1
InChIKey: JASZFHGWCOIQKG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in baculovirus infected SF21 cell
Measurement: IC50 = 19830 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.42, ALogP 3.81, HBA 4, HBD 0, PSA 66.81, QED 0.77
Compound (SMILES): COc1ccc(C2CC(c3ccc(S(C)(=O)=O)cc3)=NN2C(C)=O)cc1
InChIKey: UYIIURKRIHGLNP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in baculovirus infected SF21 cell
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 372.45, ALogP 2.8, HBA 5, HBD 0, PSA 76.04, QED 0.83
Compound (SMILES): CC(=O)N1N=C(c2ccc(S(C)(=O)=O)cc2)CC1c1ccccc1OCc1ccccc1
InChIKey: PXDPKTWBVRXJGD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in baculovirus infected SF21 cell
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 448.54, ALogP 4.37, HBA 5, HBD 0, PSA 76.04, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(C2=NN(C(N)=S)C(c3ccccc3)C2)cc1
InChIKey: QCLMXDMMJFZLEK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in baculovirus infected SF21 cell
Measurement: IC50 = 50310 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.48, ALogP 2.48, HBA 4, HBD 1, PSA 75.76, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C2=NN(C(N)=S)C(c3ccc(Cl)cc3)C2)cc1
InChIKey: BZNFRRPUMXAVHO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in baculovirus infected SF21 cell
Measurement: IC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 393.92, ALogP 3.14, HBA 4, HBD 1, PSA 75.76, QED 0.81
Compound (SMILES): Cc1ccc(C2CC(c3ccc(S(C)(=O)=O)cc3)=NN2C(N)=S)cc1
InChIKey: UISAGCHZHVJOQK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in baculovirus infected SF21 cell
Measurement: IC50 = 31850 nM (pChEMBL 4.5)
Descriptors: MW 373.5, ALogP 2.79, HBA 4, HBD 1, PSA 75.76, QED 0.84
Compound (SMILES): Cc1nc(N)[se]c1CCN
InChIKey: PKGAPIBVLGICCE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 204.13
Compound (SMILES): N=C(NCc1ccc(Cl)cc1)SCCCCc1c[nH]cn1
InChIKey: PLYSQHFCSVNUMZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 322.87, ALogP 3.84, HBA 3, HBD 3, PSA 64.56, QED 0.41
Compound (SMILES): c1ccc(COC[C@H]2CC[C@@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-HIFRSBDPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H3 receptor
Measurement: EC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): CN1CCC(/C(=N/O)c2cc3ccccc3[nH]2)CC1
InChIKey: MQAUVLYNYCPXHD-ICFOKQHNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human recombinant histamine H3 receptor expressed in human SK-N-MC cells by radioligand displacement assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 257.34, ALogP 2.69, HBA 3, HBD 2, PSA 51.62, QED 0.49
Compound (SMILES): Cc1ccc2[nH]c(/C(=N\O)C3CCN(C)CC3)cc2c1
InChIKey: VOIJIMTXMUBFDD-VLGSPTGOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human recombinant histamine H3 receptor expressed in human SK-N-MC cells by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.36, ALogP 3, HBA 3, HBD 2, PSA 51.62, QED 0.5
Compound (SMILES): CN1CCN(/C(=N\O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: YSEFYTJOKARSSH-VKAVYKQESA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human recombinant histamine H2 receptor expressed in human SK-N-MC cells by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 292.77, ALogP 2.2, HBA 3, HBD 2, PSA 54.86, QED 0.37
Compound (SMILES): CN1CCC(/C(=N/O)c2nc3cc(Cl)ccc3[nH]2)CC1
InChIKey: ZKDRIYJOVIMHFC-AQTBWJFISA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human recombinant histamine H2 receptor expressed in human SK-N-MC cells by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 292.77, ALogP 2.74, HBA 4, HBD 2, PSA 64.51, QED 0.51
Compound (SMILES): C=CCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NNVYSHDLBCUSIS-JJJYEQFUSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2737.2
Compound (SMILES): C=CCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PJNATUPSLHCJOC-JJJYEQFUSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2737.2
Compound (SMILES): C=CCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JQBUVKIMDQFXQA-JJJYEQFUSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2737.2
Compound (SMILES): C=CCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OLFWSKXYLVRUQU-JJJYEQFUSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2737.2
Compound (SMILES): C=CCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KFBLJUGDYMYFIP-VAELECMKSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 2721.24
Compound (SMILES): C=CCCCC[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NDMBUFLQTKAVAG-CLBLCNNTSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2751.23
Compound (SMILES): C=CCCCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JJPPLQLWFJVQNB-FMZRHORPSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2737.2
Compound (SMILES): C=CCCCC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QOJSHLKQPDCKKD-UPQSIKRCSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2703.18
Compound (SMILES): C=CCCCC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UFFHVSSSJFVUBE-PVWNYXJCSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2722.18
Compound (SMILES): C=CCCCC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OLFWSKXYLVRUQU-PVWNYXJCSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2737.2
Compound (SMILES): C=CCCCC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KFBLJUGDYMYFIP-NOYWJGESSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 2721.24
Compound (SMILES): C=CCCCC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NNVYSHDLBCUSIS-PVWNYXJCSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2737.2
Compound (SMILES): C=CCCCC[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PJNATUPSLHCJOC-PVWNYXJCSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2737.2
Compound (SMILES): C=CCCCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RYIPNMSKEFPHGN-PVWNYXJCSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2722.18
Compound (SMILES): C=CCCCC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JQBUVKIMDQFXQA-PVWNYXJCSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2737.2
Compound (SMILES): C=CCCC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VZRFLOPMQMKYSY-WZAMYSHASA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2689.15
Compound (SMILES): C=CCCC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: XNPIPGGUXUCJTN-DTGAGAKDSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2707.22
Compound (SMILES): C=CCCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ATOFTLUWJFXIPU-FHVDRHNCSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2717.21
Compound (SMILES): C=CCCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AYBQVENUQBUQCL-NRJIIXGOSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2736.21
Compound (SMILES): C=CCCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MXWAUOAUKQOOQH-NRJIIXGOSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2751.23
Compound (SMILES): C=CCCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: BVQAOGONPRCREY-RCWCRCCRSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 2735.27
Compound (SMILES): C=CCCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JWEBQJNXISLXJU-NRJIIXGOSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2751.23
Compound (SMILES): CN1CCN(CCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIKey: YGTSSIFMDDURBD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 426.61, ALogP 3.79, HBA 4, HBD 2, PSA 56.84, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1OCCCN1CCNCC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: FYYSPJJWQUGIDA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 97460 nM (pChEMBL 4.010000228881836)
Descriptors: MW 412.58, ALogP 3.45, HBA 4, HBD 3, PSA 65.63, QED 0.6
Compound (SMILES): CN1CCN(CCCOc2ccccc2NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: RDJXLMVDPTVJNE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 426.61, ALogP 3.79, HBA 4, HBD 2, PSA 56.84, QED 0.65
Compound (SMILES): CC(=O)N1CCN(CCCOc2ccccc2NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: NBVXMBZMOONKHL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 994 nM (pChEMBL 6)
Descriptors: MW 454.62, ALogP 3.71, HBA 4, HBD 2, PSA 73.91, QED 0.62
Compound (SMILES): O=C(Nc1cccc(OCCCN2CCNCC2)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: TZYSVSIIMXKTKR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 412.58, ALogP 3.45, HBA 4, HBD 3, PSA 65.63, QED 0.6
Compound (SMILES): CC(=O)N1CCN(CCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIKey: ZYLPJPQCCOPICV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 454.62, ALogP 3.71, HBA 4, HBD 2, PSA 73.91, QED 0.62
Compound (SMILES): O=C(Nc1ccc(OCCCN2CCNCC2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: CANBDBWGVROSBI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 412.58, ALogP 3.45, HBA 4, HBD 3, PSA 65.63, QED 0.6
Compound (SMILES): CN1CCN(CCCOc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIKey: CGVMHMLUSBATQT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 426.61, ALogP 3.79, HBA 4, HBD 2, PSA 56.84, QED 0.65
Compound (SMILES): CC(=O)N1CCN(CCCOc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIKey: WTFBSDULDVLQPB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 454.62, ALogP 3.71, HBA 4, HBD 2, PSA 73.91, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1OCCCCN1CCNCC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: OKOMMTKYOOAWDL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 72770 nM (pChEMBL 4.139999866485596)
Descriptors: MW 426.61, ALogP 3.84, HBA 4, HBD 3, PSA 65.63, QED 0.55
Compound (SMILES): CN1CCN(CCCCOc2ccccc2NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: ZKCNIXIETHVZQO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 440.63, ALogP 4.18, HBA 4, HBD 2, PSA 56.84, QED 0.6
Compound (SMILES): CC(=O)N1CCN(CCCCOc2ccccc2NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: ATMGSQRGXRVFJP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 468.64, ALogP 4.1, HBA 4, HBD 2, PSA 73.91, QED 0.56
Compound (SMILES): O=C(Nc1cccc(OCCCCN2CCNCC2)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: JCWUXIBHRNZIGS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 426.61, ALogP 3.84, HBA 4, HBD 3, PSA 65.63, QED 0.55
Compound (SMILES): CN1CCN(CCCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIKey: YXNWUIMVGAQDHL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 440.63, ALogP 4.18, HBA 4, HBD 2, PSA 56.84, QED 0.6
Compound (SMILES): CC(=O)N1CCN(CCCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIKey: YYUMPAGOCYJVSZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 468.64, ALogP 4.1, HBA 4, HBD 2, PSA 73.91, QED 0.56
Compound (SMILES): O=C(Nc1ccc(OCCCCN2CCNCC2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: IYQNEESZSOXDHM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 426.61, ALogP 3.84, HBA 4, HBD 3, PSA 65.63, QED 0.55
Compound (SMILES): CN1CCN(CCCCOc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIKey: INODXWLZQOPUDX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 440.63, ALogP 4.18, HBA 4, HBD 2, PSA 56.84, QED 0.6
Compound (SMILES): CC(=O)N1CCN(CCCCOc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIKey: VDQRJGIQZYNMBA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 468.64, ALogP 4.1, HBA 4, HBD 2, PSA 73.91, QED 0.56
Compound (SMILES): O=C(Nc1cccc(OCCCC(=O)N2CCNCC2)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: YWGKWAROKSZASK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 440.59, ALogP 3.37, HBA 4, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CCCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIKey: ACVBHAXUSHPNLT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 526.72, ALogP 5.49, HBA 5, HBD 2, PSA 83.14, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)CCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIKey: XKQBJJLETMUTHO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 540.71, ALogP 5.02, HBA 5, HBD 2, PSA 100.21, QED 0.47
Compound (SMILES): CC(=O)N1CCN(C(=O)CCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIKey: UADQBFUWVXASIR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 482.63, ALogP 3.63, HBA 4, HBD 2, PSA 90.98, QED 0.58
Compound (SMILES): O=C(Nc1cccc(OCCN2CCNCC2)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: CVAPSLYNVNEBSW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus expression system by fluorimetric assay
Measurement: IC50 = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 398.55, ALogP 3.06, HBA 4, HBD 3, PSA 65.63, QED 0.69