Compound Detail
CHEMBL4242050
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Cc1ccc2cc(-c3cccc(C(F)(F)F)c3)ncc2c1C#Cc1nn(C(C)C)c2ncnc(N)c12
Basic Information
| ChEMBL ID | CHEMBL4242050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCQMLQGCVHMBRI-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
486.5
MW (Da)
5.93
ALogP
6
HBA
1
HBD
82.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.36 | 6.5 | 44.0 | 2 |
| Bcr/Abl fusion protein CHEMBL2096618 | IC50 | 6.36 | 6.36 | 435.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of ABL (unknown origin) by phosphocellulose paper disk assay | 29407977 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 44.0 | nM | 7.36 | Inhibition of BRAF V600E mutant (unknown origin) after 20 mins by immunoblotting... | 29407977 |
| Bcr/Abl fusion protein | IC50 | = | 435.0 | nM | 6.36 | Inhibition of BCR-ABL (unknown origin) expressed in mouse BA/F3 cells assessed a... | 29407977 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of BRAF V600E mutant in human A375 cells assessed as reduction in cel... | 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