Compound Detail
CHEMBL3596849
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Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2cccs2)S1
Basic Information
| ChEMBL ID | CHEMBL3596849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVTYNDNIEXZRKN-IWIPYMOSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
567.7
MW (Da)
6.31
ALogP
10
HBA
0
HBD
80.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 11300.0 | nM | 4.95 | Inhibition of full-length N-terminal His-tagged Escherichia coli FabH expressed ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00238E | Bacillus spizizenii | 1 |
| - | 10.1039/C4MD00238E | Staphylococcus aureus | 1 |
| - | 10.1039/C4MD00238E | Escherichia coli | 1 |
| - | 10.1039/C4MD00238E | Pseudomonas aeruginosa | 1 |
| - | 10.1039/C4MD00238E | ADMET | 1 |
| - | 10.1039/C4MD00238E | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine