Compound Detail
CHEMBL1161929
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Cc1cn([C@H]2C=C[C@@H](COP(=O)(O)OCc3cccc(-c4cccc5c4OP(=O)(OC[C@@H]4C=C[C@H](n6cc(C)c(=O)[nH]c6=O)O4)OC5)c3O)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL1161929 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VIBKWVOFDJOAKW-STSCUEONSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
800.6
MW (Da)
3.35
ALogP
16
HBA
4
HBD
248.9
PSA (Ų)
0.12
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of human serum BChE | 17328534 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17328534 | 10.1021/jm0611713 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine