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Compound Detail

CHEMBL32505

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

Basic Information

ChEMBL ID CHEMBL32505
Phase Preclinical
Structure Type MOL
InChI Key AJYSMFOKGBZPCF-DTQAZKPQSA-N
8
Targets
29
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
6.60
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.62
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 C25H30O2
MW 362.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.27

Activity Summary

EC50 21 meas. best 8.0
IC50 6 meas. best 8.1
Kd 2 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
 IC50 8.1 8.1 8.0 1
HL-60
CHEMBL383
 EC50 8.0 8.0 10.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 IC50 7.5 7.5 32.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Kd 7.5 7.5 32.0 1
Retinoic acid receptor beta
CHEMBL2008
 EC50 7.13 6.885 74.0 4
Retinoic acid receptor RXR-gamma
CHEMBL2004
 IC50 7.0 7.0 100.0 1
Retinoic acid receptor gamma
CHEMBL2003
 EC50 6.82 6.785 152.0 4
Retinoic acid receptor alpha
CHEMBL2055
 EC50 6.47 5.905 340.0 4
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 6.42 6.17 385.0 4
Retinoic acid receptor alpha
CHEMBL2055
 IC50 6.2 6.2 638.0 1
Retinoic acid receptor gamma
CHEMBL2003
 IC50 6.19 6.19 645.0 1
Retinoic acid receptor gamma
CHEMBL2003
 Kd 6.19 6.19 645.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 EC50 5.93 5.93 1175.0 2
Retinoic acid receptor beta
CHEMBL2008
 IC50 5.93 5.93 1169.0 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 EC50 5.82 5.82 1500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus IC50 = 8.0 nM 8.1 In vitro inhibition of chondrogenesis in mouse embryo limb bud cells 7636843
HL-60 EC50 = 10.0 nM 8.0 Transglutaminase activity in HL-60 cdm-1 cells 7636843
Retinoic acid receptor RXR-alpha IC50 = 32.0 nM 7.5 Binding affinity against retinoic Acid X alpha receptor using [3H]- -9-cis-Retin... 8308867
Retinoic acid receptor RXR-alpha Kd = 32.0 nM 7.5 Dissociation constant for Retinoid X receptor alpha 16190748
Retinoic acid receptor beta EC50 = 74.0 nM 7.13 Transcriptional activation of Retinoic acid receptor RAR beta 7636843
Retinoic acid receptor beta EC50 = 74.0 nM 7.13 Transcriptional activation for RAR beta receptor -
Retinoic acid receptor RXR-gamma IC50 = 100.0 nM 7.0 Binding affinity against retinoic Acid X gamma receptor using [3H]- -9-cis-Retin... 8308867
Retinoic acid receptor gamma EC50 = 152.0 nM 6.82 Transcriptional activation for RAR gamma receptor -
Retinoic acid receptor gamma EC50 = 152.0 nM 6.82 Transcriptional activation of Retinoic acid receptor RAR gamma 7636843
Retinoic acid receptor gamma EC50 = 180.0 nM 6.75 Binding affinity against retinoic Acid gamma receptors co-transfected into CV-1 ... 8308867
Retinoic acid receptor gamma EC50 = 180.0 nM 6.75 Agonist activity for retinoic acid receptor RAR gamma in transcriptional activat... -
Retinoic acid receptor beta EC50 = 230.0 nM 6.64 Binding affinity against retinoic Acid beta receptors co-transfected into CV-1 c... 8308867
Retinoic acid receptor beta EC50 = 230.0 nM 6.64 Agonist activity for retinoic acid receptor RAR beta in transcriptional activati... -
Retinoic acid receptor alpha EC50 = 340.0 nM 6.47 Binding affinity against retinoic Acid alpha receptors co-transfected into CV-1 ... 8308867
Retinoic acid receptor alpha EC50 = 340.0 nM 6.47 Agonist activity for retinoic acid receptor RAR alpha in transcriptional activat... -
Retinoic acid receptor RXR-alpha EC50 = 385.0 nM 6.42 Transcriptional activation of Retinoid X receptor RXR alpha 7636843
Retinoic acid receptor RXR-alpha EC50 = 385.0 nM 6.42 Transcriptional activation for RXR alpha receptor -
Retinoic acid receptor alpha IC50 = 638.0 nM 6.2 Binding affinity against retinoic Acid alpha receptor using [3H]- -9-cis-Retinoi... 8308867
Retinoic acid receptor gamma IC50 = 645.0 nM 6.19 Binding affinity against retinoic Acid gamma receptor using [3H]- -9-cis-Retinoi... 8308867
Retinoic acid receptor gamma Kd = 645.0 nM 6.19 Dissociation constant for Retinoic acid receptor gamma 16190748

Literature References

PubMed DOI Target Context # Activities
7636843 10.1021/jm00015a004 Mus musculus 2
8308867 10.1021/jm00029a013 Retinoic acid receptor RXR-gamma 2
8308867 10.1021/jm00029a013 Retinoic acid receptor RXR-beta 2
8308867 10.1021/jm00029a013 Retinoic acid receptor RXR-alpha 2
8308867 10.1021/jm00029a013 Retinoic acid receptor alpha 2
8308867 10.1021/jm00029a013 Retinoic acid receptor beta 2
8308867 10.1021/jm00029a013 Retinoic acid receptor gamma 2
16190748 10.1021/jm050285w Retinoic acid receptor gamma 1
7636843 10.1021/jm00015a004 Retinoic acid receptor alpha 1
- 10.1016/0960-894X(95)00455-3 Retinoic acid receptor RXR-alpha 1
- 10.1016/0960-894X(95)00455-3 Retinoic acid receptor gamma 1
- 10.1016/0960-894X(95)00455-3 Retinoic acid receptor beta 1
- 10.1016/0960-894X(95)00455-3 Retinoic acid receptor alpha 1
- 10.1016/S0960-894X(01)80511-4 Retinoic acid receptor RXR-alpha 1
- 10.1016/S0960-894X(01)80511-4 Retinoic acid receptor gamma 1
- 10.1016/S0960-894X(01)80511-4 Retinoic acid receptor beta 1
- 10.1016/S0960-894X(01)80511-4 Retinoic acid receptor alpha 1
7636843 10.1021/jm00015a004 HL-60 1
7636843 10.1021/jm00015a004 Retinoic acid receptor RXR-alpha 1
7636843 10.1021/jm00015a004 Retinoic acid receptor gamma 1

Data from ChEMBL 36 via Core Engine