Compound Detail
CHEMBL1738759
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CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccc3c(c2)C[C@@H](C(=O)O)NC3)n1
Basic Information
| ChEMBL ID | CHEMBL1738759 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMUVVEBHULJOFP-SFHVURJKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
502.4
MW (Da)
5.22
ALogP
5
HBA
4
HBD
108.3
PSA (Ų)
0.39
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 7.24 | 6.675 | 57.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 57.0 | nM | 7.24 | Inhibition of human N-terminal his tagged native ABL1 (229 to 499 residues) expr... | 21481795 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 773.0 | nM | 6.11 | Inhibition of human ABL1 T315I mutant (229 to 499 residues) using ABLtide as sub... | 21481795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21481795 | 10.1016/j.ccr.2011.03.003 | Tyrosine-protein kinase ABL1 | 2 |
Data from ChEMBL 36 via Core Engine