Compound Detail
CHEMBL4078668
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CC(C)(C)OC(=O)CCCCC[N+]1(C)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-]
Basic Information
| ChEMBL ID | CHEMBL4078668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GESFXRFLTOBIGB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4116859 |
| Active Moiety | CHEMBL4116859 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
536.1
MW (Da)
5.55
ALogP
5
HBA
3
HBD
110.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Danio rerio CHEMBL613963 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Danio rerio | EC50 | = | 110.0 | nM | 6.96 | Protection against neomycin-induced hair cell death in AB zebra fish larvae asse... | 28992413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28992413 | 10.1021/acs.jmedchem.7b00932 | Danio rerio | 1 |
Data from ChEMBL 36 via Core Engine