Compound Detail
CHEMBL1822527
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COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
Basic Information
| ChEMBL ID | CHEMBL1822527 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCQWDCIGBDDWLZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
591.7
MW (Da)
3.85
ALogP
10
HBA
1
HBD
104.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) CHEMBL2111387 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Insulin receptor CHEMBL1981 | IC50 | 6.09 | 6.09 | 809.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 47.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 7.0 | nM | 8.15 | Inhibition of human recombinant ALK assessed as phosphorylated product using PLC... | 21859094 |
| NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) | IC50 | = | 50.0 | nM | 7.3 | Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA | 21859094 |
| Insulin receptor | IC50 | = | 809.0 | nM | 6.09 | Inhibition of IR | 21859094 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21859094 | 10.1021/jm200758k | NON-PROTEIN TARGET | 3 |
| 21859094 | 10.1021/jm200758k | Mus musculus | 3 |
| 21859094 | 10.1021/jm200758k | ALK tyrosine kinase receptor | 1 |
| 21859094 | 10.1021/jm200758k | NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) | 1 |
| 21859094 | 10.1021/jm200758k | Insulin receptor | 1 |
| 21859094 | 10.1021/jm200758k | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine