Compound Detail
CHEMBL377463
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O=C(Nc1ccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2c1)c1ccco1
Basic Information
| ChEMBL ID | CHEMBL377463 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USCJBUZPUNRXEU-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
5.41
ALogP
6
HBA
3
HBD
106.1
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.25
IC50 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Bcr/Abl fusion protein CHEMBL2096618 | EC50 | 6.25 | 6.25 | 560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of c-ABL | 16678414 |
| Bcr/Abl fusion protein | EC50 | = | 560.0 | nM | 6.25 | 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