Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1545045

VALERENIC ACID
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC1=C2[C@H](/C=C(\C)C(=O)O)CC[C@@H](C)[C@H]2CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1545045
Name VALERENIC ACID
Phase Preclinical
Structure Type MOL
InChI Key FEBNTWHYQKGEIQ-SUKRRCERSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

234.3
MW (Da)
3.79
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H22O2
MW 234.34
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 2.55

Activity Summary

EC50 11 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-beta
CHEMBL1870
 EC50 5.3 5.2867 5000.0 3
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095172
 EC50 4.9 4.9 12600.0 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 EC50 4.72 4.72 19000.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 4.57 4.57 27000.0 3
Retinoic acid receptor RXR-gamma
CHEMBL2004
 EC50 4.37 4.37 43000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-beta EC50 = 5000.0 nM 5.3 Agonist activity at human GAL4-fused RXRbeta LBD expressed in human HEK293T cell... 36533416
Retinoic acid receptor RXR-beta EC50 = 5200.0 nM 5.28 Transactivation of human Gal4-fused RXRbeta LBD expressed in HEK293T cells after... 29901398
Retinoic acid receptor RXR-beta EC50 = 5200.0 nM 5.28 Agonist activity at RXRbeta (unknown origin) 34251209
GABA-A receptor; alpha-1/beta-2/gamma-2 EC50 = 12600.0 nM 4.9 Positive allosteric modulation of GABAA alpha1beta2gamma2 receptor (unknown orig... 35475609
GABA-A receptor; alpha-1/beta-3/gamma-2 EC50 = 19000.0 nM 4.72 Positive allosteric modulation of GABA-A alpha1beta3gamma2S receptor (unknown or... 30289721
Retinoic acid receptor RXR-alpha EC50 = 27000.0 nM 4.57 Transactivation of human Gal4-fused RXRalpha LBD expressed in HEK293T cells afte... 29901398
Retinoic acid receptor RXR-alpha EC50 = 27000.0 nM 4.57 Agonist activity at RXRalpha (unknown origin) 34251209
Retinoic acid receptor RXR-alpha EC50 = 27000.0 nM 4.57 Agonist activity at human GAL4-fused RXRalpha LBD expressed in human HEK293T cel... 36533416
Retinoic acid receptor RXR-gamma EC50 = 43000.0 nM 4.37 Transactivation of human Gal4-fused RXRgamma LBD expressed in HEK293T cells afte... 29901398
Retinoic acid receptor RXR-gamma EC50 = 43000.0 nM 4.37 Agonist activity at RXRgamma (unknown origin) 34251209
Retinoic acid receptor RXR-gamma EC50 = 43000.0 nM 4.37 Agonist activity at human GAL4-fused RXRgamma LBD expressed in human HEK293T cel... 36533416

Literature References

PubMed DOI Target Context # Activities
28558967 10.1016/j.bmcl.2017.05.021 Keratinocyte 4
30289721 10.1021/acs.jmedchem.8b00859 GABA-A receptor; alpha-1/beta-3/gamma-2 4
29901398 10.1021/acs.jmedchem.8b00494 Retinoic acid receptor RXR-alpha 3
29901398 10.1021/acs.jmedchem.8b00494 Retinoic acid receptor RXR-beta 3
29901398 10.1021/acs.jmedchem.8b00494 Retinoid X receptor 2
34251209 10.1021/acs.jmedchem.1c00186 Retinoic acid receptor RXR-alpha 2
34251209 10.1021/acs.jmedchem.1c00186 Retinoic acid receptor RXR-beta 2
34251209 10.1021/acs.jmedchem.1c00186 Retinoic acid receptor RXR-gamma 2
29901398 10.1021/acs.jmedchem.8b00494 Retinoic acid receptor RXR-gamma 2
28485933 10.1021/acs.jnatprod.7b00081 Danio rerio 2
29901398 10.1021/acs.jmedchem.8b00494 Retinoic acid receptor beta 1
29901398 10.1021/acs.jmedchem.8b00494 Retinoic acid receptor alpha 1
29901398 10.1021/acs.jmedchem.8b00494 Peroxisome proliferator-activated receptor alpha 1
29901398 10.1021/acs.jmedchem.8b00494 Peroxisome proliferator-activated receptor gamma 1
29901398 10.1021/acs.jmedchem.8b00494 Peroxisome proliferator-activated receptor delta 1
29901398 10.1021/acs.jmedchem.8b00494 Oxysterols receptor LXR-alpha 1
29901398 10.1021/acs.jmedchem.8b00494 Oxysterols receptor LXR-beta 1
29901398 10.1021/acs.jmedchem.8b00494 Bile acid receptor 1
29901398 10.1021/acs.jmedchem.8b00494 Vitamin D3 receptor 1
36533416 10.1021/acs.jmedchem.2c01266 Retinoic acid receptor RXR-gamma 1

Data from ChEMBL 36 via Core Engine