Compound Detail
CHEMBL3216788
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Cl.Cl.c1ccc2c3c([nH]c2c1)[C@H]1[C@H]2CC[C@H]([C@@H]4CCCN[C@@H]42)N1CC3
Basic Information
| ChEMBL ID | CHEMBL3216788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJFJKGLXKPEJMU-WJSUCZTPSA-N |
| Parent Compound | CHEMBL2219846 |
| Active Moiety | CHEMBL2219846 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
307.4
MW (Da)
3.23
ALogP
2
HBA
2
HBD
31.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.04 | 5.04 | 9010.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.97 | 4.97 | 10630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 9010.0 | nM | 5.04 | Inhibition of human BChE by Ellman's method | 23062825 |
| Cholinesterase | IC50 | = | 10630.0 | nM | 4.97 | Inhibition of horse BChE by Ellman's method | 23062825 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23062825 | 10.1016/j.bmc.2012.09.040 | Cholinesterase | 3 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Acetylcholinesterase | 2 |
Data from ChEMBL 36 via Core Engine