Compound Detail
CHEMBL2324927
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CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5ccccn45)n(C)n3)cc2C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL2324927 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZLFFPLKFGJQDT-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
3.88
ALogP
7
HBA
2
HBD
82.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL2 CHEMBL4014 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 7.52 | 6.52 | 30.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL2 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of Abl2 kinase (unknown origin) using Tyr 6 peptide as substrate asse... | 23441572 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of Abl1 kinase (unknown origin) using Tyr 6 peptide as substrate asse... | 23441572 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of Abl1 kinase (unknown origin) using Tyr 6 peptide as substrate asse... | 23441572 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23441572 | 10.1021/jm400099d | Tyrosine-protein kinase ABL2 | 2 |
| 23441572 | 10.1021/jm400099d | Tyrosine-protein kinase ABL1 | 2 |
Data from ChEMBL 36 via Core Engine