Compound Detail
CHEMBL4080236
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Basic Information
| ChEMBL ID | CHEMBL4080236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBQONCXEWJGAOC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
3.55
ALogP
8
HBA
3
HBD
108.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK2/Cyclin A1 CHEMBL3038470 | IC50 | 8.97 | 8.97 | 1.1 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 8.86 | 8.86 | 1.4 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK2/Cyclin A1 | IC50 | = | 1.08 | nM | 8.97 | Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated fo... | 29357250 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 1.37 | nM | 8.86 | Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 min... | 29357250 |
| MV4-11 | IC50 | = | 11.0 | nM | 7.96 | Growth inhibition of human MV4-11 cells after 72 hrs by CellTiter-Glo assay | 29357250 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29357250 | 10.1021/acs.jmedchem.7b01261 | MV4-11 | 1 |
| 29357250 | 10.1021/acs.jmedchem.7b01261 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 29357250 | 10.1021/acs.jmedchem.7b01261 | CDK2/Cyclin A1 | 1 |
Data from ChEMBL 36 via Core Engine