Compound Detail
CHEMBL4799738
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Basic Information
| ChEMBL ID | CHEMBL4799738 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGDYRZUPKPBLND-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
5.56
ALogP
6
HBA
3
HBD
96.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase B CHEMBL2185 | IC50 | 9.5 | 9.5 | 0.3 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | IC50 | 5.88 | 5.88 | 1307.6 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 5.83 | 5.83 | 1475.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase B | IC50 | = | 0.316 | nM | 9.5 | Inhibition of recombinant human full-length His-tagged Aurora B expressed in bac... | 32717530 |
| Aurora kinase A | IC50 | = | 18.98 | nM | 7.72 | Inhibition of Aurora A (unknown origin) | 32717530 |
| Mast/stem cell growth factor receptor Kit | IC50 | = | 1307.6 | nM | 5.88 | Inhibition of KIT (unknown origin) | 32717530 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 1475.6 | nM | 5.83 | Inhibition of FLT3 (unknown origin) | 32717530 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32717530 | 10.1016/j.ejmech.2020.112589 | Aurora kinase B | 3 |
| 32717530 | 10.1016/j.ejmech.2020.112589 | Unchecked | 3 |
| 32717530 | 10.1016/j.ejmech.2020.112589 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 32717530 | 10.1016/j.ejmech.2020.112589 | Mast/stem cell growth factor receptor Kit | 1 |
| 32717530 | 10.1016/j.ejmech.2020.112589 | Epidermal growth factor receptor | 1 |
| 32717530 | 10.1016/j.ejmech.2020.112589 | Proto-oncogene tyrosine-protein kinase receptor Ret | 1 |
| 32717530 | 10.1016/j.ejmech.2020.112589 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 32717530 | 10.1016/j.ejmech.2020.112589 | Aurora kinase A | 1 |
| 32717530 | 10.1016/j.ejmech.2020.112589 | MDA-MB-468 | 1 |
| 32717530 | 10.1016/j.ejmech.2020.112589 | CCRF-CEM | 1 |
| 32717530 | 10.1016/j.ejmech.2020.112589 | COLO 205 | 1 |
| 32717530 | 10.1016/j.ejmech.2020.112589 | A498 | 1 |
Data from ChEMBL 36 via Core Engine