Compound Detail
CHEMBL4751685
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CCCCCCCCCCCC[S+](C)Cc1cc(C[n+]2ccccc2)cc(C[S+](C)CCCCCCCCCCCC)c1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4751685 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LASWNXTYXINMOC-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4802811 |
| Active Moiety | CHEMBL4802811 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
629.1
MW (Da)
11.36
ALogP
0
HBA
0
HBD
3.9
PSA (Ų)
0.05
QED
2
Ro5 Violations
28
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HaCaT CHEMBL614392 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HaCaT | IC50 | = | 27000.0 | nM | 4.57 | Cytotoxicity against human HaCaT cells after 24 hrs by MTT assay | 34223166 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34223166 | 10.1039/d1md00091h | Staphylococcus aureus | 7 |
| 34223166 | 10.1039/d1md00091h | ADMET | 4 |
| 34223166 | 10.1039/d1md00091h | Escherichia coli | 3 |
| 34223166 | 10.1039/d1md00091h | No relevant target | 2 |
| 34223166 | 10.1039/d1md00091h | Pseudomonas aeruginosa | 2 |
| 34223166 | 10.1039/d1md00091h | Cell membrane | 2 |
| 34223166 | 10.1039/d1md00091h | Erythrocyte | 1 |
| 34223166 | 10.1039/d1md00091h | HaCaT | 1 |
Data from ChEMBL 36 via Core Engine