Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1819479

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCC/C(=C\c1cc(OCc2ccc(C(F)(F)F)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1819479
Phase Preclinical
Structure Type MOL
InChI Key KGYQXMLYIWZACL-RCCKNPSSSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

552.5
MW (Da)
8.54
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H26F6O4
MW 552.51
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.20

Activity Summary

IC50 5 meas. best 6.7
EC50 2 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 6.7 6.2533 200.0 3
Presenilin-1
CHEMBL2473
 EC50 5.96 5.96 1100.0 1
Unchecked
CHEMBL612545
 EC50 5.96 5.96 1100.0 1
Presenilin-1
CHEMBL2473
 IC50 5.92 5.92 1200.0 1
Unchecked
CHEMBL612545
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 200.0 nM 6.7 Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated ... 21591611
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 200.0 nM 6.7 Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product for... 25575659
Unchecked EC50 = 1100.0 nM 5.96 Modulation of gamma-secretase expressed in CHO cells co-expressing human APP and... 21873070
Presenilin-1 EC50 = 1100.0 nM 5.96 Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-... 25575659
Unchecked IC50 = 1200.0 nM 5.92 Modulation of gamma-secretase expressed in CHO cells co-expressing human APP and... 21873070
Presenilin-1 IC50 = 1200.0 nM 5.92 Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-... 25575659
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 4400.0 nM 5.36 Inhibition of human recombinant 5-lipoxygenase-mediated product formation from a... 21591611

Literature References

PubMed DOI Target Context # Activities
25575659 10.1016/j.bmcl.2014.12.073 Prostaglandin G/H synthase 2 2
25575659 10.1016/j.bmcl.2014.12.073 Prostaglandin G/H synthase 1 2
21873070 10.1016/j.bmc.2011.08.003 Unchecked 2
25575659 10.1016/j.bmcl.2014.12.073 Prostaglandin E synthase 2
25575659 10.1016/j.bmcl.2014.12.073 Presenilin-1 2
21591611 10.1021/jm200092b Polyunsaturated fatty acid 5-lipoxygenase 2
21591611 10.1021/jm200092b Prostaglandin E synthase 2
25575659 10.1016/j.bmcl.2014.12.073 Peroxisome proliferator-activated receptor gamma 1
21873070 10.1016/j.bmc.2011.08.003 CHO 1
25575659 10.1016/j.bmcl.2014.12.073 Polyunsaturated fatty acid 5-lipoxygenase 1
21591611 10.1021/jm200092b ADMET 1
21591611 10.1021/jm200092b Cytochrome c oxidase subunit 1 1
21591611 10.1021/jm200092b Cytochrome c oxidase subunit 2 1
21873070 10.1016/j.bmc.2011.08.003 Prostaglandin G/H synthase 2 1
21873070 10.1016/j.bmc.2011.08.003 Prostaglandin G/H synthase 1 1
21873070 10.1016/j.bmc.2011.08.003 Peroxisome proliferator-activated receptor gamma 1
21873070 10.1016/j.bmc.2011.08.003 Peroxisome proliferator-activated receptor delta 1
21873070 10.1016/j.bmc.2011.08.003 Peroxisome proliferator-activated receptor alpha 1

Data from ChEMBL 36 via Core Engine