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Compound Detail

CHEMBL109117

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C=C(c1ccc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109117
Phase Preclinical
Structure Type MOL
InChI Key ALRYLNXZUBATMZ-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

349.5
MW (Da)
5.50
ALogP
2
HBA
1
HBD
50.2
PSA (Ų)
0.80
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 C23H27NO2
MW 349.47
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.16

Activity Summary

EC50 3 meas. best 8.3
Kd 3 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-gamma
CHEMBL4402
 EC50 8.3 8.3 5.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 8.22 8.22 6.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 EC50 8.05 8.05 9.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Kd 7.66 7.66 22.0 1
Retinoic acid receptor RXR-gamma
CHEMBL4402
 Kd 7.41 7.41 39.0 1
Retinoic acid receptor RXR-beta
CHEMBL4047
 Kd 7.21 7.21 61.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-gamma EC50 = 5.0 nM 8.3 Ability to activate gene expression at Retinoic acid receptor RXR-gamma was eval... 7636877
Retinoic acid receptor RXR-alpha EC50 = 6.0 nM 8.22 Ability to activate gene expression at Retinoic acid receptor RXR-alpha was eval... 7636877
Retinoic acid receptor RXR-beta EC50 = 9.0 nM 8.05 Ability to activate gene expression at Retinoic acid receptor RXR-beta was evalu... 7636877
Retinoic acid receptor RXR-alpha Kd = 22.0 nM 7.66 Ability to bind directly to Retinoic acid receptor RXR-alpha was evaluated in a ... 7636877
Retinoic acid receptor RXR-gamma Kd = 39.0 nM 7.41 Binding affinity to Retinoic acid receptor RXR-gamma was evaluated in a competit... 7636877
Retinoic acid receptor RXR-beta Kd = 61.0 nM 7.21 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