Compound Detail
CHEMBL4217380
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Basic Information
| ChEMBL ID | CHEMBL4217380 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKZZVXRTBVBUTI-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
404.4
MW (Da)
1.54
ALogP
8
HBA
1
HBD
124.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.62
Ki 1 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lethal factor CHEMBL4372 | EC50 | 7.62 | 7.62 | 23.7 | 1 |
| Calmodulin-sensitive adenylate cyclase CHEMBL5396 | Ki | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lethal factor | EC50 | = | 23.7 | nM | 7.62 | Inactivation of Bacillus anthracis edema factor in mouse RAW264.7 cells assessed... | 29198864 |
| Calmodulin-sensitive adenylate cyclase | Ki | = | 3700.0 | nM | 5.43 | Inactivation of Bacillus anthracis edema factor in presence of CaM incubated for... | 29198864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29198864 | 10.1016/j.bmcl.2017.11.040 | Calmodulin-sensitive adenylate cyclase | 4 |
| 29198864 | 10.1016/j.bmcl.2017.11.040 | RAW264.7 | 2 |
| 29198864 | 10.1016/j.bmcl.2017.11.040 | Lethal factor | 2 |
| 29198864 | 10.1016/j.bmcl.2017.11.040 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine