Compound Detail
CHEMBL5400068
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COc1ccc(CCNC2=CC3=NCCc4cn(S(=O)(=O)c5ccc(C)cc5)c(c43)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL5400068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMCMOXKDFWSBOR-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
3.30
ALogP
7
HBA
1
HBD
89.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Streptococcus mutans CHEMBL612426 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Streptococcus mutans | IC50 | = | 2000.0 | nM | 5.7 | Antibiofilm activity against Streptococcus mutans UA159 assessed as inhibition o... | 35724567 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35724567 | 10.1016/j.ejmech.2022.114513 | Streptococcus mutans | 1 |
Data from ChEMBL 36 via Core Engine