Compound Detail
CHEMBL384213
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c1ccc(CNc2ccc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3c2)cc1
Basic Information
| ChEMBL ID | CHEMBL384213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJPQSHDXMIHCLK-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
505.7
MW (Da)
6.17
ALogP
5
HBA
3
HBD
75.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.75
IC50 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Bcr/Abl fusion protein CHEMBL2096618 | EC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of c-ABL | 16678414 |
| Bcr/Abl fusion protein | EC50 | = | 1800.0 | nM | 5.75 | Antiproliferative activity against K562 cells expressing Bcr-Abl | 16678414 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16678414 | 10.1016/j.bmcl.2006.04.043 | Bcr/Abl fusion protein | 1 |
| 16678414 | 10.1016/j.bmcl.2006.04.043 | Tyrosine-protein kinase ABL1 | 1 |
Data from ChEMBL 36 via Core Engine