Compound Detail
CHEMBL536073
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Cc1ccc(NC(=O)c2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl
Basic Information
| ChEMBL ID | CHEMBL536073 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDOTVQIWRKJMIG-GJFSDDNBSA-N |
| Parent Compound | CHEMBL206034 |
| Active Moiety | CHEMBL206034 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
576.6
MW (Da)
5.39
ALogP
8
HBA
2
HBD
99.2
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lyn CHEMBL3905 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lyn | IC50 | = | 3.4 | nM | 8.47 | Inhibition of human Lyn kinase expressed in Sf9 cells | 17376680 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human Abl kinase expressed in Sf9 cells | 17376680 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17376680 | 10.1016/j.bmcl.2007.03.002 | Tyrosine-protein kinase ABL1 | 1 |
| 17376680 | 10.1016/j.bmcl.2007.03.002 | Tyrosine-protein kinase Lyn | 1 |
Data from ChEMBL 36 via Core Engine