Compound Detail
CHEMBL512164
ISOPIMARIC ACID Enter ChEMBL ID:
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C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1
Basic Information
| ChEMBL ID | CHEMBL512164 |
| Name | ISOPIMARIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXYATHGRPJZBNA-KRFUXDQASA-N |
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
302.5
MW (Da)
5.21
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.71
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 9 meas. best 4.58
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 4.58 | 4.58 | 26000.0 | 1 |
| Retinoic acid receptor RXR-beta CHEMBL1870 | EC50 | 4.5 | 4.5 | 32000.0 | 1 |
| Retinoic acid receptor RXR-gamma CHEMBL2004 | EC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | EC50 | = | 26000.0 | nM | 4.58 | Transactivation of human Gal4-fused RXRalpha LBD expressed in HEK293T cells afte... | 29901398 |
| Retinoic acid receptor RXR-beta | EC50 | = | 32000.0 | nM | 4.5 | Transactivation of human Gal4-fused RXRbeta LBD expressed in HEK293T cells after... | 29901398 |
| Retinoic acid receptor RXR-gamma | EC50 | = | 33000.0 | nM | 4.48 | Transactivation of human Gal4-fused RXRgamma LBD expressed in HEK293T cells afte... | 29901398 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21793559 | 10.1021/np200317p | Unchecked | 26 |
| 29901398 | 10.1021/acs.jmedchem.8b00494 | Retinoic acid receptor RXR-alpha | 3 |
| 20934345 | 10.1016/j.bmc.2010.09.035 | Replicase polyprotein 1ab | 2 |
| 21793559 | 10.1021/np200317p | GABA-A receptor; GABA-A site (alpha1/beta2 interface) | 2 |
| 29901398 | 10.1021/acs.jmedchem.8b00494 | Retinoic acid receptor RXR-beta | 2 |
| 29901398 | 10.1021/acs.jmedchem.8b00494 | Retinoic acid receptor RXR-gamma | 2 |
| 29901398 | 10.1021/acs.jmedchem.8b00494 | Retinoid X receptor | 2 |
| 11000026 | 10.1021/np0001575 | Unchecked | 1 |
| 11000026 | 10.1021/np0001575 | Ornithine decarboxylase | 1 |
| 11000026 | 10.1021/np0001575 | NON-PROTEIN TARGET | 1 |
| 11000026 | 10.1021/np0001575 | KB | 1 |
| 29901398 | 10.1021/acs.jmedchem.8b00494 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine