Compound Detail
CHEMBL2012436
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O=C(c1c(Nc2ccc(Cl)cc2Cl)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O)C1CC1
Basic Information
| ChEMBL ID | CHEMBL2012436 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSSZVZOIZUXHIQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
452.7
MW (Da)
5.73
ALogP
5
HBA
2
HBD
105.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.75 | 4.75 | 17600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 17600.0 | nM | 4.75 | Inhibition of Porphyromonas gingivalis recombinant SerB653 phosphatase expressed... | 22326397 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22326397 | 10.1016/j.bmcl.2012.01.011 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine