Compound Detail
CHEMBL5593687
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CCc1cc2c(cc1-c1ccn(CCCN(C)C)n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Basic Information
| ChEMBL ID | CHEMBL5593687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIIPLUSQGIIGMV-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
5.29
ALogP
5
HBA
1
HBD
77.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | IC50 | 8.7 | 8.13 | 2.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 0.1 | nM | 10.0 | Inhibition of wild type ALK (unknown origin) by enzymatic assay | 38484122 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 2.0 | nM | 8.7 | Inhibition of wild type His-tagged human RET by ADP-Glo assay | 38484122 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 9.0 | nM | 8.05 | Inhibition of RET V804L mutant (unknown origin) | 38484122 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 23.0 | nM | 7.64 | Inhibition of RET V804M mutant (unknown origin) by DiscoverX KINOMEscan assay | 38484122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38484122 | 10.1021/acs.jmedchem.3c02319 | Proto-oncogene tyrosine-protein kinase receptor Ret | 3 |
| 38484122 | 10.1021/acs.jmedchem.3c02319 | ALK tyrosine kinase receptor | 1 |
Data from ChEMBL 36 via Core Engine