Compound Detail
CHEMBL3144208
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CSSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL3144208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFKBJBIVDRSJLG-BWGWEBPHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
813.6
MW (Da)
-0.58
ALogP
19
HBA
9
HBD
346.6
PSA (Ų)
0.05
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Choline O-acetyltransferase CHEMBL4039 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Choline O-acetyltransferase | Ki | = | 2300.0 | nM | 5.64 | Inhibition of choline acetyltransferase isolated from squid head ganglia | 7310833 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7310833 | 10.1021/jm00144a035 | Choline O-acetyltransferase | 1 |
Data from ChEMBL 36 via Core Engine