Compound Detail
CHEMBL3289720
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COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.Cl
Basic Information
| ChEMBL ID | CHEMBL3289720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDJKXSGBEBFEPL-RSEOUFHTSA-N |
| Parent Compound | CHEMBL3304675 |
| Active Moiety | CHEMBL3304675 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
599.8
MW (Da)
5.85
ALogP
7
HBA
2
HBD
133.0
PSA (Ų)
0.38
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 4.79 | 4.79 | 16230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 16230.0 | nM | 4.79 | Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... | 24853320 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24853320 | 10.1016/j.bmc.2014.04.046 | Acetylcholinesterase | 1 |
| 24853320 | 10.1016/j.bmc.2014.04.046 | Cholinesterase | 1 |
| 24853320 | 10.1016/j.bmc.2014.04.046 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine