Compound Detail
CHEMBL4517991
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Basic Information
| ChEMBL ID | CHEMBL4517991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVWRSISOVDYQPJ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
383.6
MW (Da)
5.65
ALogP
4
HBA
0
HBD
39.1
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.87
EC50 1 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | Ki | 7.87 | 7.87 | 13.5 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 7.38 | 7.38 | 41.9 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 6.2 | 6.2 | 627.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 145.6 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.8 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 13.5 | nM | 7.87 | Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cell memb... | 30583970 |
| Cannabinoid receptor 2 | EC50 | = | 41.9 | nM | 7.38 | Agonist activity at human CB2 receptor expressed in CHO cell membranes assessed ... | 30583970 |
| Cannabinoid receptor 1 | Ki | = | 627.0 | nM | 6.2 | Displacement of [3H]-CP-55940 from human CB1 receptor expressed in CHO cell memb... | 30583970 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30583970 | 10.1016/j.ejmech.2018.12.008 | ADMET | 8 |
| 30583970 | 10.1016/j.ejmech.2018.12.008 | Mus musculus | 5 |
| 30583970 | 10.1016/j.ejmech.2018.12.008 | Cannabinoid receptor 2 | 4 |
| 30583970 | 10.1016/j.ejmech.2018.12.008 | No relevant target | 3 |
| 30583970 | 10.1016/j.ejmech.2018.12.008 | Cannabinoid receptor 1 | 1 |
| 30583970 | 10.1016/j.ejmech.2018.12.008 | Unchecked | 1 |
| 30583970 | 10.1016/j.ejmech.2018.12.008 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine