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Compound Detail

CHEMBL308967

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CCCCCCCN1CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21

Basic Information

ChEMBL ID CHEMBL308967
Phase Preclinical
Structure Type MOL
InChI Key OGWVDDMVJFIRKE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

403.6
MW (Da)
6.24
ALogP
2
HBA
1
HBD
40.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33NO2
MW 403.57
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.16

Activity Summary

EC50 2 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor gamma
CHEMBL2003
EC50 6.58 6.58 260.0 1
Retinoic acid receptor beta
CHEMBL2008
EC50 6.55 6.55 280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)00435-6 Retinoic acid receptor alpha 2
- 10.1016/S0960-894X(97)00435-6 Retinoic acid receptor beta 2
- 10.1016/S0960-894X(97)00435-6 Retinoic acid receptor gamma 2

Data from ChEMBL 36 via Core Engine