Compound Detail
CHEMBL3824279
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Basic Information
| ChEMBL ID | CHEMBL3824279 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTVNACFXAFFJQX-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
3.54
ALogP
10
HBA
2
HBD
129.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.26
EC50 1 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-tyrosine kinase 6 CHEMBL4601 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 5.71 | 5.71 | 1960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-tyrosine kinase 6 | IC50 | = | 55.0 | nM | 7.26 | Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 550.0 | nM | 6.26 | Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... | - |
| MDA-MB-231 | EC50 | = | 1960.0 | nM | 5.71 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 27115835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27115835 | 10.1021/acs.jmedchem.6b00065 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine