Compound Detail
CHEMBL331784
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Basic Information
| ChEMBL ID | CHEMBL331784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQGGQNFRJIAPHA-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
2.10
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.30
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.25
IC50 1 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aminopeptidase N CHEMBL4117 | IC50 | 6.9 | 6.9 | 125.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 6.25 | 6.25 | 560.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aminopeptidase N | IC50 | = | 125.0 | nM | 6.9 | Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase | 17326615 |
| Neutrophil collagenase | Ki | = | 560.0 | nM | 6.25 | Inhibition of Matrix metalloprotease-8 (Human neutrophil collagenase, MMP-8) | 9464365 |
| Neutrophil collagenase | Ki | = | 562.34 | nM | 6.25 | Inhibition of MMP8 | 17275314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17326615 | 10.1021/jm061169b | Aminopeptidase N | 3 |
| 9464365 | 10.1021/jm9706426 | Neutrophil collagenase | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Neutrophil collagenase | 1 |
Data from ChEMBL 36 via Core Engine