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

CHEMBL3953927

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
CC(C)(O)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2cccc(F)c2Cl)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3953927
Phase Preclinical
Structure Type MOL
InChI Key IQFPWMNABYUYJC-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

575.1
MW (Da)
5.92
ALogP
6
HBA
2
HBD
92.4
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29ClF2N2O4S
MW 575.08
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -0.89

Activity Summary

EC50 6 meas. best 8.1
Ki 2 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 8.1 7.4533 8.0 3
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta
CHEMBL3430878
 Ki 7.85 7.85 14.0 1
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha
CHEMBL3430879
 Ki 7.28 7.28 53.0 1
Unchecked
CHEMBL612545
 EC50 7.28 7.28 52.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 7.14 7.14 72.0 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 5.52 5.52 3000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 10.0 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta EC50 = 8.0 nM 8.1 Agonist activity at LXR-beta in human HeLa cells assessed as induction of ABCA1 ... 27994765
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta Ki = 14.0 nM 7.85 Displacement of [3H]-24,25-epoxycholesterol from human LXRbeta/RXRalpha expresse... 27994765
Unchecked EC50 = 52.0 nM 7.28 Agonist activity at LXR-beta in cynomolgus monkey whole blood assessed as ABCA1 ... 27994765
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha Ki = 53.0 nM 7.28 Displacement of [3H]-24,25-epoxycholesterol from human LXRalpha/RXRalpha express... 27994765
Oxysterols receptor LXR-beta EC50 = 72.0 nM 7.14 Agonist activity at human LXR-beta expressed in African green monkey CV1 cells m... 27994765
Oxysterols receptor LXR-alpha EC50 = 72.0 nM 7.14 Agonist activity at human LXR-alpha expressed in African green monkey CV1 cells ... 27994765
Oxysterols receptor LXR-beta EC50 = 76.0 nM 7.12 Agonist activity at LXR-beta in human whole blood assessed as ABCA1 gene inducti... 27994765
Nuclear receptor subfamily 1 group I member 2 EC50 = 3000.0 nM 5.52 Agonist activity at human PXR expressed in human HepG2 cells assessed as inducti... 27994765

Literature References

PubMed DOI Target Context # Activities
27994765 10.1021/acsmedchemlett.6b00234 Oxysterols receptor LXR-beta 6
27994765 10.1021/acsmedchemlett.6b00234 NON-PROTEIN TARGET 3
27994765 10.1021/acsmedchemlett.6b00234 Oxysterols receptor LXR-alpha 2
27994765 10.1021/acsmedchemlett.6b00234 Nuclear receptor subfamily 1 group I member 2 2
27994765 10.1021/acsmedchemlett.6b00234 Unchecked 2
27994765 10.1021/acsmedchemlett.6b00234 Cynomolgus monkey 2
27994765 10.1021/acsmedchemlett.6b00234 ADMET 2
27994765 10.1021/acsmedchemlett.6b00234 Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta 1
27994765 10.1021/acsmedchemlett.6b00234 Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha 1
27994765 10.1021/acsmedchemlett.6b00234 Alpha-1-acid glycoprotein 1 1
27994765 10.1021/acsmedchemlett.6b00234 Albumin 1

Data from ChEMBL 36 via Core Engine