Compound Detail
CHEMBL5415520
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Nc1ncnc2c1c(-c1ccccn1)cn2CCOCP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O.[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL5415520 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLLVWVZSCYUBML-UHFFFAOYSA-K |
| Parent Compound | CHEMBL5499277 |
| Active Moiety | CHEMBL5499277 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
509.2
MW (Da)
1.46
ALogP
11
HBA
5
HBD
229.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calmodulin-sensitive adenylate cyclase CHEMBL5396 | IC50 | 7.29 | 7.29 | 50.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.97 | 6.97 | 108.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calmodulin-sensitive adenylate cyclase | IC50 | = | 50.8 | nM | 7.29 | Inhibition of Bacillus anthracis Edema factor | 37931521 |
| Unchecked | IC50 | = | 108.0 | nM | 6.97 | Inhibition of Bordetella pertussis Adenylate cyclase toxin in mouse J774.A1 cell... | 37931521 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37931521 | 10.1016/j.bmc.2023.117508 | Unchecked | 1 |
| 37931521 | 10.1016/j.bmc.2023.117508 | Calmodulin-sensitive adenylate cyclase | 1 |
Data from ChEMBL 36 via Core Engine