Compound Detail
CHEMBL4853492
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Nc1nc(CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(-c2cccc(OCc3ccccc3)c2)s1
Basic Information
| ChEMBL ID | CHEMBL4853492 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJVDCOOTWYMFRR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
580.4
MW (Da)
3.90
ALogP
10
HBA
5
HBD
208.0
PSA (Ų)
0.14
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.72 | 6.72 | 192.0 | 1 |
| Calmodulin-sensitive adenylate cyclase CHEMBL5396 | IC50 | 6.63 | 6.63 | 235.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 192.0 | nM | 6.72 | Inhibition of Bordetella pertussis ACT by cell free assay | 34102377 |
| Calmodulin-sensitive adenylate cyclase | IC50 | = | 235.0 | nM | 6.63 | Inhibition of Bacillus anthracis edema factor by cell free assay | 34102377 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34102377 | 10.1016/j.ejmech.2021.113581 | Calmodulin-sensitive adenylate cyclase | 1 |
| 34102377 | 10.1016/j.ejmech.2021.113581 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine