Compound Detail
CHEMBL4762929
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COc1ccc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3OC(C)C)nc(Nc3ccccc3S(=O)(=O)C(C)C)c2c1
Basic Information
| ChEMBL ID | CHEMBL4762929 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAPCMKRYVNOMQW-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
617.8
MW (Da)
7.21
ALogP
9
HBA
2
HBD
105.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) CHEMBL2111387 | IC50 | 5.89 | 5.88 | 1286.0 | 2 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 5.71 | 5.71 | 1930.0 | 1 |
| Insulin receptor CHEMBL1981 | IC50 | 5.65 | 5.65 | 2240.0 | 1 |
| BaF3 CHEMBL614524 | IC50 | 5.41 | 5.41 | 3940.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) | IC50 | = | 1286.0 | nM | 5.89 | Inhibition of NMP-ALK (unknown origin) expressed in mouse BaF3 cells assessed as... | 26750252 |
| NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) | IC50 | = | 1344.0 | nM | 5.87 | Inhibition of NMP-ALK (unknown origin) expressed in human KARPAS-299 cells asses... | 26750252 |
| ALK tyrosine kinase receptor | IC50 | = | 1930.0 | nM | 5.71 | Inhibition of ALK (unknown origin) | 26750252 |
| Insulin receptor | IC50 | = | 2240.0 | nM | 5.65 | Inhibition of Tel fused InsR (unknown origin) expressed in mouse BaF3 cells asse... | 26750252 |
| BaF3 | IC50 | = | 3940.0 | nM | 5.41 | Antiproliferative activity against wild type mouse BaF3 cells assessed as reduct... | 26750252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26750252 | 10.1016/j.bmcl.2015.11.049 | NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) | 2 |
| 26750252 | 10.1016/j.bmcl.2015.11.049 | Insulin receptor | 1 |
| 26750252 | 10.1016/j.bmcl.2015.11.049 | BaF3 | 1 |
| 26750252 | 10.1016/j.bmcl.2015.11.049 | ALK tyrosine kinase receptor | 1 |
Data from ChEMBL 36 via Core Engine