Compound Detail
CHEMBL203163
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N=C(N)Nc1cc(NC(=N)N)c2ccccc2c1[C@H]1C[C@@H](O)[C@H](NC(=N)N)C[C@@H]1NC(=N)N
Basic Information
| ChEMBL ID | CHEMBL203163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZKBLSDLBFVWEQ-MUYACECFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
-0.61
ALogP
5
HBA
13
HBD
267.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lethal factor CHEMBL4372 | Ki | 4.97 | 4.97 | 10700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lethal factor | Ki | = | 10700.0 | nM | 4.97 | Inhibition of Bacillus anthracis LF by FRET assay | 16386899 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16386899 | 10.1016/j.bmcl.2005.12.038 | Lethal factor | 1 |
Data from ChEMBL 36 via Core Engine