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Compound Detail

CHEMBL485563

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O=C1NN(C(=O)c2ccco2)C(=O)/C1=C/c1ccc(OCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485563
Phase Preclinical
Structure Type MOL
InChI Key YNOPKDJCJJYTDG-QGOAFFKASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
2.96
ALogP
5
HBA
1
HBD
88.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16N2O5
MW 388.38
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.90

Activity Summary

EC50 1 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bile acid receptor
CHEMBL2047
 EC50 5.48 5.48 3310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bile acid receptor EC50 = 3310.0 nM 5.48 Agonist activity at FXR assessed as activation by cell based luciferase transact... 18815030

Literature References

PubMed DOI Target Context # Activities
18815030 10.1016/j.bmcl.2008.09.027 Bile acid receptor 2

Data from ChEMBL 36 via Core Engine