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

CHEMBL1209173

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
CN(Cc1ccc(C(=O)O)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1209173
Phase Preclinical
Structure Type MOL
InChI Key KNWXWQGSCZVUGX-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

592.4
MW (Da)
7.85
ALogP
6
HBA
1
HBD
88.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H22Cl2F3N3O4
MW 592.40
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.13

Activity Summary

EC50 4 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bile acid receptor
CHEMBL2047
 EC50 8.22 7.8867 6.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 67.92 mL.min-1.kg-1 Mus musculus
CL 11.95 mL.min-1.kg-1 Mus musculus
F 16.1 % Mus musculus
Vd 5.2 L.kg-1 Mus musculus
Vd 1243.0 ml/hr.kg Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bile acid receptor EC50 = 6.0 nM 8.22 Agonist activity at human full length FXR transfected in HEK293 cells coexpressi... 20638278
Bile acid receptor EC50 = 12.0 nM 7.92 Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interac... 20638278
Bile acid receptor EC50 = 30.0 nM 7.52 Agonist activity at human GST-fused FXR LBD expressed in HEK293 cells coexpressi... 20638278

Literature References

PubMed DOI Target Context # Activities
20638278 10.1016/j.bmcl.2010.06.084 Mus musculus 18
20638278 10.1016/j.bmcl.2010.06.084 Liver 8
20638278 10.1016/j.bmcl.2010.06.084 ADMET 6
20638278 10.1016/j.bmcl.2010.06.084 Bile acid receptor 6
20638278 10.1016/j.bmcl.2010.06.084 Thyroid hormone receptor alpha 2
20638278 10.1016/j.bmcl.2010.06.084 Retinoic acid receptor gamma 2
20638278 10.1016/j.bmcl.2010.06.084 Retinoic acid receptor beta 2
20638278 10.1016/j.bmcl.2010.06.084 Retinoic acid receptor alpha 2
20638278 10.1016/j.bmcl.2010.06.084 Oxysterols receptor LXR-beta 2
20638278 10.1016/j.bmcl.2010.06.084 Oxysterols receptor LXR-alpha 2
20638278 10.1016/j.bmcl.2010.06.084 Retinoic acid receptor RXR-alpha 2
20638278 10.1016/j.bmcl.2010.06.084 Peroxisome proliferator-activated receptor gamma 2
20638278 10.1016/j.bmcl.2010.06.084 Peroxisome proliferator-activated receptor delta 2
20638278 10.1016/j.bmcl.2010.06.084 Peroxisome proliferator-activated receptor alpha 2
20638278 10.1016/j.bmcl.2010.06.084 Progesterone receptor 2
20638278 10.1016/j.bmcl.2010.06.084 Androgen receptor 2
20638278 10.1016/j.bmcl.2010.06.084 Mineralocorticoid receptor 2
20638278 10.1016/j.bmcl.2010.06.084 Glucocorticoid receptor 2
20638278 10.1016/j.bmcl.2010.06.084 Estrogen receptor beta 2
20638278 10.1016/j.bmcl.2010.06.084 Estrogen receptor 2

Data from ChEMBL 36 via Core Engine