Compound Detail
CHEMBL4593973
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
NCCNC(=O)c1cn(C2CC2)c2cc(N3CCN(C(=S)Nc4ccc(C(F)(F)F)cc4)CC3)c(F)cc2c1=O
Basic Information
| ChEMBL ID | CHEMBL4593973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFQOMOVVJGMDMY-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
576.6
MW (Da)
3.70
ALogP
6
HBA
3
HBD
95.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Escherichia coli CHEMBL354 | EC50 | 4.33 | 4.33 | 47000.0 | 1 |
| Staphylococcus aureus CHEMBL352 | EC50 | 4.12 | 4.115 | 76000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Escherichia coli | EC50 | = | 47000.0 | nM | 4.33 | Antibacterial activity against Escherichia coli K-12 BW25113 incubated for 18 hr... | 31307763 |
| Staphylococcus aureus | EC50 | = | 76000.0 | nM | 4.12 | Antibacterial activity against Staphylococcus aureus SH1000 incubated for 18 hrs... | 31307763 |
| Staphylococcus aureus | EC50 | = | 78000.0 | nM | 4.11 | Antibacterial activity against methicillin resistant Staphylococcus aureus USA30... | 31307763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31307763 | 10.1016/j.bmc.2019.06.025 | Staphylococcus aureus | 2 |
| 31307763 | 10.1016/j.bmc.2019.06.025 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine