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Compound Detail

CHEMBL1209109

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CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2ccc(C(=O)O)cc2)c(C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1209109
Phase Preclinical
Structure Type MOL
InChI Key LLIRGSLYYCOZDJ-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

594.4
MW (Da)
8.10
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 C28H24Cl2F3N3O4
MW 594.42
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.24

Activity Summary

EC50 3 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bile acid receptor
CHEMBL2047
 EC50 7.82 7.51 15.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 104.22 mL.min-1.kg-1 Mus musculus
CL 16.83 mL.min-1.kg-1 Mus musculus
F 16.2 % Mus musculus
Vd 5.26 L.kg-1 Mus musculus
Vd 931.0 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 = 15.0 nM 7.82 Agonist activity at human full length FXR transfected in HEK293 cells coexpressi... 20638278
Bile acid receptor EC50 = 22.0 nM 7.66 Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interac... 20638278
Bile acid receptor EC50 = 90.0 nM 7.05 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 Mus musculus 17
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 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 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