Compound Detail
CHEMBL571730
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O=S(=O)(/N=C(\NCCCCNc1c2c(nc3ccccc13)CCCC2)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL571730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFQGASIMGBFSOR-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
725.8
MW (Da)
8.45
ALogP
5
HBA
2
HBD
99.0
PSA (Ų)
0.09
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.6
Kd 1 meas. best 8.1
Ki 1 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | Kd | 8.1 | 8.1 | 7.9 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 7.38 | 7.38 | 42.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.6 | 5.6 | 2511.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | Kd | = | 7.943 | nM | 8.1 | Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inh... | 20047331 |
| Cannabinoid receptor 1 | Ki | = | 42.0 | nM | 7.38 | Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells | 20047331 |
| Acetylcholinesterase | IC50 | = | 2511.89 | nM | 5.6 | 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