Compound Detail
CHEMBL4739938
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Cc1cc(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)nc3[nH]ccc23)c(OC(C)C)cc1C1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL4739938 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKSMKFDZVGHQHS-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
575.8
MW (Da)
7.14
ALogP
7
HBA
3
HBD
99.3
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 6.73 | 6.73 | 186.0 | 1 |
| NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) CHEMBL2111387 | IC50 | 5.95 | 5.745 | 1119.0 | 2 |
| Insulin receptor CHEMBL1981 | IC50 | 5.78 | 5.78 | 1666.0 | 1 |
| BaF3 CHEMBL614524 | IC50 | 5.58 | 5.58 | 2599.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 186.0 | nM | 6.73 | Inhibition of ALK (unknown origin) | 26750252 |
| NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) | IC50 | = | 1119.0 | nM | 5.95 | Inhibition of NMP-ALK (unknown origin) expressed in mouse BaF3 cells assessed as... | 26750252 |
| Insulin receptor | IC50 | = | 1666.0 | nM | 5.78 | Inhibition of Tel fused InsR (unknown origin) expressed in mouse BaF3 cells asse... | 26750252 |
| BaF3 | IC50 | = | 2599.0 | nM | 5.58 | Antiproliferative activity against wild type mouse BaF3 cells assessed as reduct... | 26750252 |
| NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) | IC50 | = | 2867.0 | nM | 5.54 | Inhibition of NMP-ALK (unknown origin) expressed in human KARPAS-299 cells asses... | 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