Compound Detail
CHEMBL561169
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Basic Information
| ChEMBL ID | CHEMBL561169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLTJAIDCLNBPHP-CXUHLZMHSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
296.3
MW (Da)
1.42
ALogP
6
HBA
2
HBD
101.0
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.42
Ki 1 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA polymerase CHEMBL3988586 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Lethal factor CHEMBL4372 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Lethal factor CHEMBL4372 | Ki | 5.23 | 5.23 | 5900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA polymerase | IC50 | = | 3800.0 | nM | 5.42 | Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimize... | - |
| Lethal factor | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by ... | 19359184 |
| Lethal factor | Ki | = | 5900.0 | nM | 5.23 | Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by ... | 19359184 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19359184 | 10.1016/j.bmc.2009.03.040 | Lethal factor | 2 |
| 19359184 | 10.1016/j.bmc.2009.03.040 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine