Compound Detail
CHEMBL4755723
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COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN(C(C)=O)C2
Basic Information
| ChEMBL ID | CHEMBL4755723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COQMOZVJUSSUKM-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
530.0
MW (Da)
4.71
ALogP
8
HBA
2
HBD
113.5
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.7 | 8.11 | 2.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 2.0 | nM | 8.7 | Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins... | 26712094 |
| ALK tyrosine kinase receptor | IC50 | = | 30.0 | nM | 7.52 | Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using pept... | 26712094 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26712094 | 10.1016/j.bmc.2015.12.004 | ALK tyrosine kinase receptor | 2 |
| 26712094 | 10.1016/j.bmc.2015.12.004 | NCI-H2228 | 1 |
| 26712094 | 10.1016/j.bmc.2015.12.004 | NCI-H3122 | 1 |
| 26712094 | 10.1016/j.bmc.2015.12.004 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine