Compound Detail
CHEMBL406852
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Basic Information
| ChEMBL ID | CHEMBL406852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXOXBSCIXZEQEQ-KQYNXXCUSA-N |
1
Targets
2
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
297.3
MW (Da)
-1.97
ALogP
10
HBA
4
HBD
148.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas.
Ki 1 meas. best 4.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bacillus anthracis CHEMBL613904 | Ki | 4.47 | 4.47 | 34000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.47 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 42.66 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bacillus anthracis | Ki | = | 34000.0 | nM | 4.47 | Inhibition of inosine and alanine-induced germination of Bacillus anthracis Ster... | 17296608 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17296608 | 10.1074/jbc.m611432200 | Bacillus anthracis | 2 |
| 20921305 | 10.1128/aac.01029-10 | Bacillus anthracis | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 20921305 | 10.1128/aac.01029-10 | J774.A1 | 1 |
| 21755941 | 10.1021/jm200650j | Adenosine deaminase-like protein | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine