Compound Detail
CHEMBL567532
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CCc1c(C(=O)NCCCCCCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL567532 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBNHPFJFQUFNTI-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
654.7
MW (Da)
9.63
ALogP
5
HBA
2
HBD
71.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.9
Kd 1 meas. best 8.2
Ki 1 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | Kd | 8.2 | 8.2 | 6.3 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 7.06 | 7.06 | 88.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.9 | 5.9 | 1258.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | Kd | = | 6.31 | nM | 8.2 | Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inh... | 20047331 |
| Cannabinoid receptor 1 | Ki | = | 88.0 | nM | 7.06 | Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells | 20047331 |
| Acetylcholinesterase | IC50 | = | 1258.93 | nM | 5.9 | Inhibition of human recombinant AChE expressed in HEK293 cells by photometry | 20047331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20047331 | 10.1021/jm901614b | Cannabinoid receptor 1 | 2 |
| 20047331 | 10.1021/jm901614b | Cannabinoid receptor 2 | 1 |
| 20047331 | 10.1021/jm901614b | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine