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Compound Detail

CHEMBL308377

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CC(/C=C/[C@H]1C[C@@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL308377
Phase Preclinical
Structure Type MOL
InChI Key BOOOLEGQBVUTKC-DHPCXDHDSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
5.90
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.54
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H32O2
MW 352.52
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 1.35

Activity Summary

Kd 6 meas. best 7.22
EC50 3 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 8.4 8.4 4.0 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 EC50 8.22 8.22 6.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 EC50 7.6 7.6 25.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Kd 7.22 7.22 60.0 2
Retinoic acid receptor RXR-gamma
CHEMBL2004
 Kd 6.75 6.75 180.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 Kd 6.68 6.68 210.0 1
Retinoic acid receptor alpha
CHEMBL2055
 Kd 5.24 5.24 5750.0 1
Retinoic acid receptor beta
CHEMBL2008
 Kd 5.21 5.21 6200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha EC50 = 4.0 nM 8.4 Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR alph... 11428923
Retinoic acid receptor RXR-gamma EC50 = 6.0 nM 8.22 Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR gamm... 11428923
Retinoic acid receptor RXR-beta EC50 = 25.0 nM 7.6 Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR beta 11428923
Retinoic acid receptor RXR-alpha Kd = 60.0 nM 7.22 Inhibition of [3H]9-cis-retinoic acid binding to baculovirus expressed retinoic ... 11428923
Retinoic acid receptor RXR-alpha Kd = 60.0 nM 7.22 Dissociation constant for Retinoid X receptor alpha 16190748
Retinoic acid receptor RXR-gamma Kd = 180.0 nM 6.75 Inhibition of [3H]9-cis-retinoic acid binding to baculovirus expressed retinoic ... 11428923
Retinoic acid receptor RXR-beta Kd = 210.0 nM 6.68 Inhibition of [3H]9-cis-retinoic acid binding to baculovirus expressed retinoic ... 11428923
Retinoic acid receptor alpha Kd = 5750.0 nM 5.24 Inhibition of [3H]ATRA binding to baculovirus expressed retinoic acid receptor R... 11428923
Retinoic acid receptor beta Kd = 6200.0 nM 5.21 Inhibition of [3H]ATRA binding to baculovirus expressed retinoic acid receptor R... 11428923

Literature References

PubMed DOI Target Context # Activities
11428923 10.1021/jm0100584 Mus musculus 4
11428923 10.1021/jm0100584 Retinoic acid receptor alpha 2
11428923 10.1021/jm0100584 Retinoic acid receptor beta 2
11428923 10.1021/jm0100584 Retinoic acid receptor gamma 2
11428923 10.1021/jm0100584 Retinoic acid receptor RXR-alpha 2
11428923 10.1021/jm0100584 Retinoic acid receptor RXR-beta 2
11428923 10.1021/jm0100584 Retinoic acid receptor RXR-gamma 2
16190748 10.1021/jm050285w Retinoic acid receptor RXR-alpha 1
16190748 10.1021/jm050285w Retinoic acid receptor gamma 1

Data from ChEMBL 36 via Core Engine