Compound Detail
CHEMBL349513
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Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL349513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCVCLOUEFLONHJ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
474.4
MW (Da)
5.19
ALogP
6
HBA
1
HBD
93.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.22
Ki 2 meas. best 6.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | Kd | 8.22 | 8.22 | 6.0 | 1 |
| Mus musculus CHEMBL375 | Kd | 7.59 | 7.59 | 25.4 | 1 |
| Cannabinoid receptor 1 CHEMBL3571 | Ki | 6.59 | 6.59 | 255.0 | 1 |
| Cannabinoid receptor 2 CHEMBL5373 | Ki | 6.16 | 6.16 | 691.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | Kd | = | 5.96 | nM | 8.22 | Dissociation constant [1000(nM)] in myenteric plexus-longitudinal muscle of guin... | 10052983 |
| Mus musculus | Kd | = | 25.4 | nM | 7.59 | Dissociation constant [316(nM)] in mouse isolated vas deferens using the cannabi... | 10052983 |
| Cannabinoid receptor 1 | Ki | = | 255.0 | nM | 6.59 | Binding affinity against Cannabinoid receptor 1 in rat forebrain | 10052983 |
| Cannabinoid receptor 2 | Ki | = | 691.0 | nM | 6.16 | Binding affinity against Cannabinoid receptor 2 in mouse spleen | 10052983 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10052983 | 10.1021/jm980363y | Cannabinoid receptor 1 | 1 |
| 10052983 | 10.1021/jm980363y | Cannabinoid receptor 2 | 1 |
| 10052983 | 10.1021/jm980363y | Cavia porcellus | 1 |
| 10052983 | 10.1021/jm980363y | Mus musculus | 1 |
| 10052983 | 10.1021/jm980363y | Cannabinoid receptor | 1 |
Data from ChEMBL 36 via Core Engine