Compound Detail
CHEMBL4247506
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CC(C)n1nc(C#Cc2cccc3cc(-c4cccc(C(F)(F)F)c4)ncc23)c2c(N)ncnc21
Basic Information
| ChEMBL ID | CHEMBL4247506 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFBWCZMTFNTSHE-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
472.5
MW (Da)
5.62
ALogP
6
HBA
1
HBD
82.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.85 | 7.52 | 14.0 | 2 |
| Bcr/Abl fusion protein CHEMBL2096618 | IC50 | 6.03 | 6.03 | 942.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of ABL (unknown origin) by phosphocellulose paper disk assay | 29407977 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 14.0 | nM | 7.85 | Inhibition of full length FLAG-tagged BRAF V600E mutant (unknown origin) express... | 29407977 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 65.0 | nM | 7.19 | Inhibition of BRAF V600E mutant (unknown origin) after 20 mins by immunoblotting... | 29407977 |
| Bcr/Abl fusion protein | IC50 | = | 942.0 | nM | 6.03 | Inhibition of BCR-ABL (unknown origin) expressed in mouse BA/F3 cells assessed a... | 29407977 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29407977 | 10.1016/j.ejmech.2018.01.053 | Serine/threonine-protein kinase B-raf | 5 |
| 29407977 | 10.1016/j.ejmech.2018.01.053 | ADMET | 4 |
| 29407977 | 10.1016/j.ejmech.2018.01.053 | Unchecked | 3 |
| 29407977 | 10.1016/j.ejmech.2018.01.053 | Tyrosine-protein kinase ABL1 | 3 |
| 29407977 | 10.1016/j.ejmech.2018.01.053 | Caco-2 | 2 |
| 29407977 | 10.1016/j.ejmech.2018.01.053 | Protein kinase C beta type | 2 |
| 29407977 | 10.1016/j.ejmech.2018.01.053 | Tyrosine-protein kinase Lyn | 2 |
| 29407977 | 10.1016/j.ejmech.2018.01.053 | Tyrosine-protein kinase ZAP-70 | 1 |
| 29407977 | 10.1016/j.ejmech.2018.01.053 | Tyrosine-protein kinase Yes | 1 |
| 29407977 | 10.1016/j.ejmech.2018.01.053 | Bcr/Abl fusion protein | 1 |
| 29407977 | 10.1016/j.ejmech.2018.01.053 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 29407977 | 10.1016/j.ejmech.2018.01.053 | Tyrosine-protein kinase TXK | 1 |
| 29407977 | 10.1016/j.ejmech.2018.01.053 | Dual specificity protein kinase TTK | 1 |
| 29407977 | 10.1016/j.ejmech.2018.01.053 | Testis-specific serine/threonine-protein kinase 2 | 1 |
| 29407977 | 10.1016/j.ejmech.2018.01.053 | Testis-specific serine/threonine-protein kinase 1 | 1 |
| 29407977 | 10.1016/j.ejmech.2018.01.053 | NT-3 growth factor receptor | 1 |
| 29407977 | 10.1016/j.ejmech.2018.01.053 | Serine/threonine-protein kinase PLK1 | 1 |
| 29407977 | 10.1016/j.ejmech.2018.01.053 | High affinity nerve growth factor receptor | 1 |
| 29407977 | 10.1016/j.ejmech.2018.01.053 | Activated CDC42 kinase 1 | 1 |
| 29407977 | 10.1016/j.ejmech.2018.01.053 | Serine/threonine-protein kinase PLK3 | 1 |
Data from ChEMBL 36 via Core Engine