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Compound Detail

CHEMBL1209170

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CN(Cc1cccc(C(=O)O)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1209170
Phase Preclinical
Structure Type MOL
InChI Key ZXYUQEKGVUJPEO-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
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 -1.17

Activity Summary

EC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bile acid receptor
CHEMBL2047
 EC50 8.7 8.4233 2.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bile acid receptor EC50 = 2.0 nM 8.7 Agonist activity at human full length FXR transfected in HEK293 cells coexpressi... 20638278
Bile acid receptor EC50 = 3.0 nM 8.52 Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interac... 20638278
Bile acid receptor EC50 = 9.0 nM 8.05 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 Bile acid receptor 6
20638278 10.1016/j.bmcl.2010.06.084 Nuclear receptor subfamily 1 group I member 2 2
20638278 10.1016/j.bmcl.2010.06.084 Thyroid hormone receptor alpha 2
20638278 10.1016/j.bmcl.2010.06.084 Vitamin D3 receptor 2
20638278 10.1016/j.bmcl.2010.06.084 Nuclear receptor subfamily 1 group I member 3 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