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Compound Detail

CHEMBL106896

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Cc1cc2c(cc1C1(c3ccc(C(=O)O)cc3)CC1)C(C)(C)CCC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL106896
Phase Preclinical
Structure Type MOL
InChI Key IQIDRTFMVGFIEL-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
6.12
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.71
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 0.46

Activity Summary

EC50 3 meas. best 7.77
Kd 3 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-gamma
CHEMBL4402
 EC50 7.77 7.77 17.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 EC50 7.66 7.66 22.0 1
Retinoic acid receptor RXR-gamma
CHEMBL4402
 Kd 7.6 7.6 25.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 7.58 7.58 26.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Kd 7.34 7.34 46.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 Kd 7.16 7.16 70.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-gamma EC50 = 17.0 nM 7.77 Ability to activate gene expression at Retinoic acid receptor RXR-gamma was eval... 7636877
Retinoic acid receptor RXR-beta EC50 = 22.0 nM 7.66 Ability to activate gene expression at Retinoic acid receptor RXR-beta was evalu... 7636877
Retinoic acid receptor RXR-gamma Kd = 25.0 nM 7.6 Binding affinity to Retinoic acid receptor RXR-gamma was evaluated in a competit... 7636877
Retinoic acid receptor RXR-alpha EC50 = 26.0 nM 7.58 Ability to activate gene expression at Retinoic acid receptor RXR-alpha was eval... 7636877
Retinoic acid receptor RXR-alpha Kd = 46.0 nM 7.34 Ability to bind directly to Retinoic acid receptor RXR-alpha was evaluated in a ... 7636877
Retinoic acid receptor RXR-beta Kd = 70.0 nM 7.16 Binding affinity to Retinoic acid receptor RXR-beta was determined 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

Data from ChEMBL 36 via Core Engine