Compound Detail
CHEMBL5266831
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Basic Information
| ChEMBL ID | CHEMBL5266831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWOVGKOVFZNPSO-UHFFFAOYSA-N |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
414.4
MW (Da)
4.05
ALogP
6
HBA
1
HBD
57.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.77
Kd 1 meas. best 7.21
Ki 1 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PknB CHEMBL1908385 | Kd | 7.21 | 7.21 | 61.0 | 1 |
| Serine/threonine-protein kinase PknB CHEMBL1908385 | Ki | 6.33 | 6.33 | 470.0 | 1 |
| Serine/threonine-protein kinase PknB CHEMBL1908385 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Cyclin-dependent kinase 2/cyclin A CHEMBL2094128 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PknB | Kd | = | 61.0 | nM | 7.21 | Binding affinity to Mycobacterium tuberculosis recombinant N-terminal His-tagged... | 35035774 |
| Serine/threonine-protein kinase PknB | Ki | = | 470.0 | nM | 6.33 | Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) ex... | 35035774 |
| Serine/threonine-protein kinase PknB | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) ex... | 35035774 |
| Cyclin-dependent kinase 2/cyclin A | IC50 | = | 9300.0 | nM | 5.03 | 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 | Mycobacterium tuberculosis | 2 |
| 35035774 | 10.1021/acsmedchemlett.0c00580 | Cyclin-dependent kinase 2/cyclin A | 1 |
| 35035774 | 10.1021/acsmedchemlett.0c00580 | No relevant target | 1 |
| 35035774 | 10.1021/acsmedchemlett.0c00580 | THP-1 | 1 |
| 35035774 | 10.1021/acsmedchemlett.0c00580 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine