Compound Detail
CHEMBL513597
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
C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCOC(=O)c1cccc2c1OC(C)(C(C)(C)C)O2
Basic Information
| ChEMBL ID | CHEMBL513597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAAJQVMPSOBCJC-JJGXFYADSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
553.7
MW (Da)
6.83
ALogP
6
HBA
2
HBD
94.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | Ki | 5.99 | 5.99 | 1020.0 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 1020.0 | nM | 5.99 | Displacement of [3H]CP-55-940 from human recombinant CB2 receptor expressed in C... | 19161308 |
| Cannabinoid receptor 1 | Ki | = | 2800.0 | nM | 5.55 | Displacement of [3H]CP-55-940 from human recombinant CB1 receptor expressed in C... | 19161308 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19161308 | 10.1021/jm8011382 | 72 kDa type IV collagenase | 7 |
| 19161308 | 10.1021/jm8011382 | Matrix metalloproteinase-9 | 7 |
| 19161308 | 10.1021/jm8011382 | HUVEC | 5 |
| 19161308 | 10.1021/jm8011382 | Cannabinoid receptor 1 | 1 |
| 19161308 | 10.1021/jm8011382 | Cannabinoid receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine