Compound Detail
CHEMBL3357053
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COc1ccc(-c2csc(N/N=C/c3ccc(OCCn4c([N+](=O)[O-])cnc4C)cc3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL3357053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLGKLMNCOXFQAD-DHRITJCHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
4.76
ALogP
10
HBA
1
HBD
116.7
PSA (Ų)
0.20
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-ketoacyl-[acyl-carrier-protein] synthase III CHEMBL4914 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-ketoacyl-[acyl-carrier-protein] synthase III | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of Escherichia coli FabH | 25318998 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25318998 | 10.1016/j.bmcl.2014.09.054 | Bacillus subtilis | 1 |
| 25318998 | 10.1016/j.bmcl.2014.09.054 | Bacillus thuringiensis | 1 |
| 25318998 | 10.1016/j.bmcl.2014.09.054 | Escherichia coli | 1 |
| 25318998 | 10.1016/j.bmcl.2014.09.054 | Pseudomonas aeruginosa | 1 |
| 25318998 | 10.1016/j.bmcl.2014.09.054 | Beta-ketoacyl-[acyl-carrier-protein] synthase III | 1 |
| 25318998 | 10.1016/j.bmcl.2014.09.054 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine