Compound Detail
CHEMBL5206401
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O=C1N(CCCCCN2C(=O)C(O)(c3c[nH]c4ccccc34)c3ccccc32)c2ccccc2C1(O)c1c[nH]c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL5206401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMBVCRHQFUEMEM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
596.7
MW (Da)
5.68
ALogP
4
HBA
4
HBD
112.7
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 5.35 | 5.35 | 4490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 4490.0 | nM | 5.35 | Inhibition of equine serum BuChE by Ellman's method | 36307033 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36307033 | 10.1016/j.bmcl.2022.129037 | Cholinesterase | 2 |
| 36307033 | 10.1016/j.bmcl.2022.129037 | Acetylcholinesterase | 1 |
| 36307033 | 10.1016/j.bmcl.2022.129037 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine