Compound Detail
CHEMBL83185
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
N#CC(C#N)=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL83185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | POJAQDYLPYBBPG-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
363.2
MW (Da)
3.24
ALogP
8
HBA
0
HBD
177.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hypoxanthine-guanine phosphoribosyltransferase CHEMBL2360 | Ki | 5.66 | 5.465 | 2200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hypoxanthine-guanine phosphoribosyltransferase | Ki | = | 2200.0 | nM | 5.66 | Kinetic inhibition constant of compound with Trypanosoma cruzi Hypoxanthine Phos... | 12773058 |
| Hypoxanthine-guanine phosphoribosyltransferase | Ki | = | 5400.0 | nM | 5.27 | Kinetic inhibition constant of compound with human Hypoxanthine Phosphoribosyltr... | 12773058 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12773058 | 10.1021/jm030061i | Hypoxanthine-guanine phosphoribosyltransferase | 2 |
Data from ChEMBL 36 via Core Engine