Compound Detail
CHEMBL5086966
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CCN1CCN(c2cc(Nc3cc(C)n[nH]3)nc(Nc3ccc(CC(=O)NCc4ccc(OC)cc4)cc3)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL5086966 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCMKNCJHJMOPJQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
555.7
MW (Da)
4.00
ALogP
9
HBA
4
HBD
123.3
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | IC50 | 7.87 | 7.87 | 13.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 13.45 | nM | 7.87 | Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 bac... | 35081714 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35081714 | 10.1021/acs.jmedchem.1c01280 | Proto-oncogene tyrosine-protein kinase receptor Ret | 1 |
| 35081714 | 10.1021/acs.jmedchem.1c01280 | LC-2-ad | 1 |
Data from ChEMBL 36 via Core Engine