Compound Detail
CHEMBL5594609
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CC(C)(C)OC(=O)N1CCC2(CCN(CCCCCCN3c4cc(Cl)ccc4Sc4cccnc43)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL5594609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWBPXTJGRBZRQJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
571.2
MW (Da)
8.01
ALogP
6
HBA
0
HBD
48.9
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ishikawa CHEMBL614649 | IC50 | 4.88 | 4.88 | 13290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ishikawa | IC50 | = | 13290.0 | nM | 4.88 | Inhibition of cell proliferation in human Ishikawa cells incubated for 48 hrs by... | 39082833 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39082833 | 10.1021/acs.jmedchem.4c00638 | Ishikawa | 1 |
Data from ChEMBL 36 via Core Engine