Compound Detail
CHEMBL4250674
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CC(C)n1nc(C#Cc2cccc3cc(-c4ccc(Cl)c(C(F)(F)F)c4)ncc23)c2c(N)ncnc21
Basic Information
| ChEMBL ID | CHEMBL4250674 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMHHKAPVIOBKKS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
506.9
MW (Da)
6.28
ALogP
6
HBA
1
HBD
82.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of ABL (unknown origin) by phosphocellulose paper disk assay | 29407977 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 87.0 | nM | 7.06 | Inhibition of BRAF V600E mutant (unknown origin) after 20 mins by immunoblotting... | 29407977 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29407977 | 10.1016/j.ejmech.2018.01.053 | Tyrosine-protein kinase ABL1 | 2 |
| 29407977 | 10.1016/j.ejmech.2018.01.053 | Serine/threonine-protein kinase B-raf | 2 |
| 29407977 | 10.1016/j.ejmech.2018.01.053 | Bcr/Abl fusion protein | 1 |
Data from ChEMBL 36 via Core Engine