Compound Detail
CHEMBL113875
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NC(N)=NCCC[C@H]1COc2ccc(NC(=O)c3ccc4nc(O)c(O)nc4c3)cc2C(=O)NC[C@@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL113875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMSGYVHIKPXOTB-CLLDFNAGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
714.7
MW (Da)
-0.29
ALogP
12
HBA
10
HBD
302.5
PSA (Ų)
0.06
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Escherichia coli CHEMBL354 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Escherichia coli | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of cell free transcription/translation by Escherichia coli s30 bacter... | 12139453 |
| Unchecked | IC50 | = | 50000.0 | nM | 4.3 | In vitro inhibition of translation in luciferase SP6 control plasmid | 12139453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12139453 | 10.1021/jm010437x | Escherichia coli | 5 |
| 12139453 | 10.1021/jm010437x | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine