Compound Detail
CHEMBL5283041
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Basic Information
| ChEMBL ID | CHEMBL5283041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSIMBPGKVWPGTE-UHFFFAOYSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
447.9
MW (Da)
5.31
ALogP
5
HBA
1
HBD
44.3
PSA (Ų)
0.59
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 6.75
IC50 1 meas. best 5.37
Ki 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PknB CHEMBL1908385 | Kd | 6.75 | 6.61 | 180.0 | 2 |
| Serine/threonine-protein kinase PknB CHEMBL1908385 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| CDK4/Cyclin D3 CHEMBL3038472 | Kd | 5.52 | 5.52 | 3000.0 | 1 |
| Serine/threonine-protein kinase PknB CHEMBL1908385 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | Kd | 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 | = | 180.0 | nM | 6.75 | Binding affinity to Mycobacterium tuberculosis partial length PknB (M1 to G279 r... | 35035774 |
| Serine/threonine-protein kinase PknB | Kd | = | 340.0 | nM | 6.47 | Binding affinity to Mycobacterium tuberculosis recombinant N-terminal His-tagged... | 35035774 |
| Serine/threonine-protein kinase PknB | Ki | = | 1200.0 | nM | 5.92 | Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) ex... | 35035774 |
| CDK4/Cyclin D3 | Kd | = | 3000.0 | nM | 5.52 | Binding affinity to human full length CDK4 (M1 to E303 residues) expressed in ma... | 35035774 |
| Serine/threonine-protein kinase PknB | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) ex... | 35035774 |
| Glycogen synthase kinase-3 beta | Kd | = | 9300.0 | nM | 5.03 | Binding affinity to human full length GSK-3 beta (M1 to T433 residues) expressed... | 35035774 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35035774 | 10.1021/acsmedchemlett.0c00580 | Serine/threonine-protein kinase PknB | 4 |
| 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 | CDK4/Cyclin D3 | 1 |
| 35035774 | 10.1021/acsmedchemlett.0c00580 | Glycogen synthase kinase-3 beta | 1 |
| 35035774 | 10.1021/acsmedchemlett.0c00580 | Serine/threonine-protein kinase mTOR | 1 |
| 35035774 | 10.1021/acsmedchemlett.0c00580 | Serine/threonine-protein kinase pim-1 | 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