Compound Detail
CHEMBL4177445
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Basic Information
| ChEMBL ID | CHEMBL4177445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQXLABPJDAZJCK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
390.9
MW (Da)
2.79
ALogP
6
HBA
3
HBD
126.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PknB CHEMBL1908385 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Serine/threonine-protein kinase PknA CHEMBL4295585 | Ki | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PknB | Ki | = | 13.0 | nM | 7.89 | Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in... | 29259738 |
| Serine/threonine-protein kinase PknA | Ki | = | 2900.0 | nM | 5.54 | Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in... | 29259738 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29259738 | 10.1021/acsmedchemlett.7b00239 | Serine/threonine-protein kinase PknA | 1 |
| 29259738 | 10.1021/acsmedchemlett.7b00239 | Serine/threonine-protein kinase PknB | 1 |
| 29259738 | 10.1021/acsmedchemlett.7b00239 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine