Compound Detail
CHEMBL4791308
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CCOC(=O)c1ccc(N2C(=O)C3C4c5ccccc5C([N+](=O)[O-])(c5ccccc54)C3C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4791308 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPPYDAZADSDHOL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
468.5
MW (Da)
3.65
ALogP
6
HBA
0
HBD
106.8
PSA (Ų)
0.25
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.86 | 7.86 | 13.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 13.9 | nM | 7.86 | Inhibition of human recombinant S100P/RAGE interaction incubated for 1 hr and me... | 32707527 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32707527 | 10.1016/j.ejmech.2020.112621 | BXPC-3 | 3 |
| 32707527 | 10.1016/j.ejmech.2020.112621 | PANC-1 | 3 |
| 32707527 | 10.1016/j.ejmech.2020.112621 | Unchecked | 2 |
| 32707527 | 10.1016/j.ejmech.2020.112621 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine