Compound Detail
CHEMBL68641
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Basic Information
| ChEMBL ID | CHEMBL68641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URKVBEKZCMUTQC-UHFFFAOYSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
382.5
MW (Da)
5.51
ALogP
3
HBA
0
HBD
25.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.12
IC50 2 meas. best 9.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 9.33 | 9.33 | 0.5 | 1 |
| Cannabinoid receptor 1 CHEMBL3571 | Ki | 9.12 | 9.085 | 0.8 | 2 |
| Cannabinoid receptor CHEMBL2111385 | IC50 | 8.91 | 8.91 | 1.2 | 1 |
| Cannabinoid receptor 2 CHEMBL5373 | Ki | 8.72 | 8.72 | 1.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 0.47 | nM | 9.33 | In vitro inhibition of electrically induced contractions in isolated mouse vas d... | - |
| Cannabinoid receptor 1 | Ki | = | 0.75 | nM | 9.12 | Binding affinity towards rat forebrain cannabinoid receptor 1 using [3H]CP-55940 | 16190764 |
| Cannabinoid receptor 1 | Ki | = | 0.9 | nM | 9.05 | In vitro binding affinity against rat cannabinoid receptor 1 using 0.5 nM [3H]CP... | 16134948 |
| Cannabinoid receptor | IC50 | = | 1.22 | nM | 8.91 | Compound was evaluated for the inhibition of [3H]WIN-55212-2 binding in rat cere... | - |
| Cannabinoid receptor 2 | Ki | = | 1.91 | nM | 8.72 | Binding affinity towards mouse spleen cannabinoid receptor 2 using [3H]CP-55940 | 16190764 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9804691 | 10.1021/jm980305c | Cannabinoid receptor 1 | 2 |
| - | 10.1016/0960-894X(95)00560-G | Cannabinoid receptor | 1 |
| - | 10.1016/0960-894X(95)00560-G | Mus musculus | 1 |
| 11448223 | 10.1021/jm010858e | Cannabinoid receptor 1 | 1 |
| 16134948 | 10.1021/jm0502743 | Cannabinoid receptor 1 | 1 |
| 16134948 | 10.1021/jm0502743 | No relevant target | 1 |
| 16190764 | 10.1021/jm050135l | Cannabinoid receptor 1 | 1 |
| 16190764 | 10.1021/jm050135l | Cannabinoid receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine