Compound Detail
CHEMBL4101082
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C[N+]1(CC2CCCC2)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-]
Basic Information
| ChEMBL ID | CHEMBL4101082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLBNVMPBDFRKIC-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4116404 |
| Active Moiety | CHEMBL4116404 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
448.0
MW (Da)
4.84
ALogP
3
HBA
3
HBD
84.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Danio rerio CHEMBL613963 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Danio rerio | EC50 | = | 200.0 | nM | 6.7 | 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