Compound Detail
CHEMBL536983
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Cc1ccc(NC(O)c2ccc(CN3CC(N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl
Basic Information
| ChEMBL ID | CHEMBL536983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRLLRORZWRCSHI-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1188651 |
| Active Moiety | CHEMBL1188651 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
564.6
MW (Da)
4.85
ALogP
9
HBA
3
HBD
102.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lyn CHEMBL3905 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lyn | IC50 | = | 29.0 | nM | 7.54 | Inhibition of human Lyn kinase expressed in Sf9 cells | 17376680 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 140.0 | nM | 6.85 | 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