Compound Detail
CHEMBL5277737
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Basic Information
| ChEMBL ID | CHEMBL5277737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZVZIIULURBNHC-UHFFFAOYSA-N |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
4.53
ALogP
6
HBA
1
HBD
68.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.29
Kd 1 meas. best 6.16
Ki 1 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PknB CHEMBL1908385 | Kd | 6.16 | 6.16 | 700.0 | 1 |
| Serine/threonine-protein kinase PknB CHEMBL1908385 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
| Serine/threonine-protein kinase PknB CHEMBL1908385 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| Cyclin-dependent kinase 2/cyclin A CHEMBL2094128 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PknB | Kd | = | 700.0 | nM | 6.16 | Binding affinity to Mycobacterium tuberculosis recombinant N-terminal His-tagged... | 35035774 |
| Serine/threonine-protein kinase PknB | Ki | = | 1500.0 | nM | 5.82 | Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) ex... | 35035774 |
| Serine/threonine-protein kinase PknB | IC50 | = | 5100.0 | nM | 5.29 | Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) ex... | 35035774 |
| Cyclin-dependent kinase 2/cyclin A | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP... | 35035774 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35035774 | 10.1021/acsmedchemlett.0c00580 | Serine/threonine-protein kinase PknB | 3 |
| 35035774 | 10.1021/acsmedchemlett.0c00580 | Cyclin-dependent kinase 2/cyclin A | 1 |
Data from ChEMBL 36 via Core Engine