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Compound Detail

CHEMBL306999

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CC1(C)CC(=O)Nc2cc(C#Cc3ccc(C(=O)O)cc3)ccc21

Basic Information

ChEMBL ID CHEMBL306999
Phase Preclinical
Structure Type MOL
InChI Key FRCJKSNXURVRRW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
3.40
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17NO3
MW 319.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.19

Activity Summary

EC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor gamma
CHEMBL2003
EC50 6.7 6.7 200.0 1
Retinoic acid receptor beta
CHEMBL2008
EC50 6.0 6.0 1000.0 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