Compound Detail
CHEMBL4174082
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Basic Information
| ChEMBL ID | CHEMBL4174082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKVJIBAADPVALB-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
352.4
MW (Da)
4.51
ALogP
5
HBA
2
HBD
90.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Serine/threonine-protein kinase PknB CHEMBL1908385 | Ki | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | Ki | = | 9.0 | nM | 8.05 | Inhibition of recombinant GSK3beta (unknown origin) using HSSPHQ(Sp)EDEEE as sub... | 29259738 |
| CDK2/Cyclin A2 | Ki | = | 11.0 | nM | 7.96 | Inhibition of recombinant CDK2/cyclin A (unknown origin) using MAHHRSPRKRAKKK as... | 29259738 |
| Proto-oncogene tyrosine-protein kinase Src | Ki | = | 22.0 | nM | 7.66 | Inhibition of recombinant SRC (unknown origin) using polyE4Y as substrate by pyr... | 29259738 |
| Serine/threonine-protein kinase PknB | Ki | = | 40.0 | nM | 7.4 | Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in... | 29259738 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29259738 | 10.1021/acsmedchemlett.7b00239 | Serine/threonine-protein kinase PknB | 1 |
| 29259738 | 10.1021/acsmedchemlett.7b00239 | Glycogen synthase kinase-3 beta | 1 |
| 29259738 | 10.1021/acsmedchemlett.7b00239 | CDK2/Cyclin A2 | 1 |
| 29259738 | 10.1021/acsmedchemlett.7b00239 | Proto-oncogene tyrosine-protein kinase Src | 1 |
Data from ChEMBL 36 via Core Engine