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Compound Detail

CHEMBL165843

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CC1(C)CCC(C)(C)c2cc(C/C=C/c3ccc(C(=O)O)cc3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL165843
Phase Preclinical
Structure Type MOL
InChI Key PGOLJNQIMGAPBE-AATRIKPKSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

348.5
MW (Da)
5.99
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.74
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28O2
MW 348.49
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.72

Activity Summary

EC50 3 meas. best 8.4
Kd 3 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor gamma
CHEMBL2003
 EC50 8.4 8.4 4.0 1
Retinoic acid receptor beta
CHEMBL2008
 Kd 8.3 8.3 5.0 1
Retinoic acid receptor beta
CHEMBL2008
 EC50 8.1 8.1 8.0 1
Retinoic acid receptor gamma
CHEMBL2003
 Kd 7.58 7.58 26.0 1
Retinoic acid receptor alpha
CHEMBL2055
 EC50 7.52 7.52 30.0 1
Retinoic acid receptor alpha
CHEMBL2055
 Kd 7.44 7.44 36.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor gamma EC50 = 4.0 nM 8.4 Ability to inhibit TTNPB-induced transactivation at retinoic acid receptor gamma 11277515
Retinoic acid receptor beta Kd = 5.0 nM 8.3 Binding affinity towards retinoic acid receptor beta was determined using [3H]AT... 11277515
Retinoic acid receptor beta EC50 = 8.0 nM 8.1 Ability to inhibit TTNPB-induced transactivation at retinoic acid receptor beta 11277515
Retinoic acid receptor gamma Kd = 26.0 nM 7.58 Binding affinity towards retinoic acid receptor gamma was determined using [3H]A... 11277515
Retinoic acid receptor alpha EC50 = 30.0 nM 7.52 Ability to inhibit TTNPB-induced transactivation at retinoic acid receptor alpha 11277515
Retinoic acid receptor alpha Kd = 36.0 nM 7.44 Binding affinity towards retinoic acid receptor alpha was determined using [3H]A... 11277515

Literature References

PubMed DOI Target Context # Activities
11277515 10.1016/s0960-894x(01)00058-0 Retinoic acid receptor alpha 2
11277515 10.1016/s0960-894x(01)00058-0 Retinoic acid receptor beta 2
11277515 10.1016/s0960-894x(01)00058-0 Retinoic acid receptor gamma 2

Data from ChEMBL 36 via Core Engine