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Compound Detail

CHEMBL108402

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C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108402
Phase Preclinical
Structure Type MOL
InChI Key XNAPXGWQBFMCAZ-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
5.37
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.83
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24O2
MW 320.43
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.70

Activity Summary

EC50 6 meas. best 6.22
Kd 3 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-gamma
CHEMBL2004
 EC50 6.22 6.22 600.0 1
Retinoic acid receptor RXR-gamma
CHEMBL4402
 EC50 6.22 6.22 600.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 EC50 6.11 6.11 770.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 EC50 6.11 6.11 770.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 Kd 6.07 6.07 853.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Kd 5.94 5.94 1159.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 5.92 5.92 1200.0 2
Retinoic acid receptor RXR-gamma
CHEMBL4402
 Kd 5.76 5.76 1736.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-gamma EC50 = 600.0 nM 6.22 Ability to activate gene expression at Retinoic acid receptor RXR-gamma was eval... 7636877
Retinoic acid receptor RXR-gamma EC50 = 600.0 nM 6.22 Agonist activity at RXRgamma (unknown origin) 28850227
Retinoic acid receptor RXR-beta EC50 = 770.0 nM 6.11 Ability to activate gene expression at Retinoic acid receptor RXR-beta was evalu... 7636877
Retinoic acid receptor RXR-beta EC50 = 770.0 nM 6.11 Agonist activity at RXRbeta (unknown origin) 28850227
Retinoic acid receptor RXR-beta Kd = 853.0 nM 6.07 Binding affinity to Retinoic acid receptor RXR-beta was determined in a competit... 7636877
Retinoic acid receptor RXR-alpha Kd = 1159.0 nM 5.94 Ability to bind directly to Retinoic acid receptor RXR-alpha was evaluated in a ... 7636877
Retinoic acid receptor RXR-alpha EC50 = 1200.0 nM 5.92 Ability to activate gene expression at Retinoic acid receptor RXR-alpha was eval... 7636877
Retinoic acid receptor RXR-alpha EC50 = 1200.0 nM 5.92 Agonist activity at RXRaplha (unknown origin) 28850227
Retinoic acid receptor RXR-gamma Kd = 1736.0 nM 5.76 Binding affinity to Retinoic acid receptor RXR-gamma was evaluated in a competit... 7636877

Literature References

PubMed DOI Target Context # Activities
7636877 10.1021/jm00016a018 Retinoic acid receptor RXR-alpha 2
7636877 10.1021/jm00016a018 Retinoic acid receptor RXR-beta 2
7636877 10.1021/jm00016a018 Retinoic acid receptor RXR-gamma 2
28850227 10.1021/acs.jmedchem.7b00315 Retinoic acid receptor RXR-gamma 1
28850227 10.1021/acs.jmedchem.7b00315 Retinoic acid receptor RXR-beta 1
28850227 10.1021/acs.jmedchem.7b00315 Retinoic acid receptor RXR-alpha 1
28850227 10.1021/acs.jmedchem.7b00315 Retinoic acid receptor alpha 1
28850227 10.1021/acs.jmedchem.7b00315 Retinoic acid receptor beta 1
28850227 10.1021/acs.jmedchem.7b00315 Retinoic acid receptor gamma 1

Data from ChEMBL 36 via Core Engine