Compound Detail
CHEMBL379987
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COc1cccc(Oc2ccc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3c2)c1
Basic Information
| ChEMBL ID | CHEMBL379987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDUZSEINLGHJTH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
6.36
ALogP
6
HBA
2
HBD
82.3
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of c-ABL | 16678414 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16678414 | 10.1016/j.bmcl.2006.04.043 | Tyrosine-protein kinase ABL1 | 1 |
Data from ChEMBL 36 via Core Engine