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

CHEMBL595118

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
Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(CO)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL595118
Phase Preclinical
Structure Type MOL
InChI Key CQEKMSRTDPXHST-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
6.51
ALogP
3
HBA
1
HBD
42.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18F3NO2
MW 409.41
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.51

Activity Summary

EC50 4 meas. best 6.63
IC50 4 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 8.68 8.3 2.1 2
Oxysterols receptor LXR-alpha
CHEMBL2808
 IC50 8.52 8.255 3.0 2
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 6.63 6.63 233.0 1
Oxysterols receptor LXR-beta
CHEMBL2417346
 EC50 6.26 6.26 555.0 1
J774.A1
CHEMBL614040
 EC50 6.26 6.26 555.0 1
Liver X receptor
CHEMBL3706564
 EC50 5.82 5.82 1510.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta IC50 = 2.1 nM 8.68 Displacement of [3H]T0901317 from human recombinant LXRbeta ligand binding domai... 19853462
Oxysterols receptor LXR-alpha IC50 = 3.0 nM 8.52 Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD 19932617
Oxysterols receptor LXR-alpha IC50 = 10.2 nM 7.99 Displacement of [3H]T0901317 from human recombinant LXRalpha ligand binding doma... 19853462
Oxysterols receptor LXR-beta IC50 = 12.0 nM 7.92 Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD 19932617
Oxysterols receptor LXR-beta EC50 = 233.0 nM 6.63 Agonist activity at human recombinant LXRbeta expressed in CHO cells assessed as... 19853462
Oxysterols receptor LXR-beta EC50 = 555.0 nM 6.26 Agonist activity at LXRbeta in mouse J774 cells assessed as upregulation of ABCA... 19853462
J774.A1 EC50 = 555.0 nM 6.26 Induction of ABCA1 mRNA expression in mouse J774A1 cells 19932617
Liver X receptor EC50 = 1510.0 nM 5.82 Agonist activity at human recombinant LXR-LBD by Gal4beta transactivation assay 19932617

Literature References

PubMed DOI Target Context # Activities
19853462 10.1016/j.bmc.2009.10.001 Oxysterols receptor LXR-beta 5
19932617 10.1016/j.bmcl.2009.10.132 J774.A1 2
19932617 10.1016/j.bmcl.2009.10.132 Liver X receptor 2
19853462 10.1016/j.bmc.2009.10.001 Oxysterols receptor LXR-alpha 1
19853462 10.1016/j.bmc.2009.10.001 Unchecked 1
19932617 10.1016/j.bmcl.2009.10.132 Liver microsomes 1
19932617 10.1016/j.bmcl.2009.10.132 Oxysterols receptor LXR-beta 1
19932617 10.1016/j.bmcl.2009.10.132 Oxysterols receptor LXR-alpha 1

Data from ChEMBL 36 via Core Engine