Compound Detail
CHEMBL209753
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c1ccc(CN2CCC(Nc3ccc4[nH]nc(-c5nc6cc(N7CCC(N8CCCCC8)CC7)ccc6[nH]5)c4c3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL209753 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGFQIKFJFWLNNJ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
588.8
MW (Da)
6.64
ALogP
6
HBA
3
HBD
79.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.16
IC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Bcr/Abl fusion protein CHEMBL2096618 | EC50 | 7.16 | 7.16 | 70.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of c-ABL | 16678414 |
| Bcr/Abl fusion protein | EC50 | = | 70.0 | nM | 7.16 | Antiproliferative activity against K562 cells expressing Bcr-Abl | 16678414 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16678414 | 10.1016/j.bmcl.2006.04.043 | Tyrosine-protein kinase ABL1 | 1 |
| 16678414 | 10.1016/j.bmcl.2006.04.043 | Bcr/Abl fusion protein | 1 |
Data from ChEMBL 36 via Core Engine