Compound Detail
CHEMBL585736
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
O=S1(=O)CCN(/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1
Basic Information
| ChEMBL ID | CHEMBL585736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVXDCPUMAMKFNC-URGPHPNLSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
591.5
MW (Da)
4.27
ALogP
5
HBA
0
HBD
99.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.51
Kd 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | Kd | 8.6 | 8.6 | 2.5 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 7.51 | 7.51 | 31.0 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 6.24 | 6.24 | 571.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | Kd | = | 2.512 | nM | 8.6 | Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inh... | 20047331 |
| Cannabinoid receptor 1 | Ki | = | 31.0 | nM | 7.51 | Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells | 20047331 |
| Cannabinoid receptor 2 | Ki | = | 571.0 | nM | 6.24 | Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells | 20047331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20047331 | 10.1021/jm901614b | Cannabinoid receptor 1 | 2 |
| 20047331 | 10.1021/jm901614b | No relevant target | 2 |
| 20047331 | 10.1021/jm901614b | Cannabinoid receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine