Compound Detail
CHEMBL477841
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Basic Information
| ChEMBL ID | CHEMBL477841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEJBDGQLLLLBGE-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
256.3
MW (Da)
3.87
ALogP
4
HBA
0
HBD
56.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.19
Ki 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amyloid-beta precursor protein CHEMBL2487 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 4.94 | 4.94 | 11500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amyloid-beta precursor protein | Ki | = | 9.0 | nM | 8.05 | Displacement of [125I]IMPY from beta-amyloid plaques in Alzheimer's disease pati... | 19147351 |
| 72 kDa type IV collagenase | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues... | 31874775 |
| Collagenase 3 | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residue... | 31874775 |
| Neutrophil collagenase | IC50 | = | 10500.0 | nM | 4.98 | Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues)... | 31874775 |
| Matrix metalloproteinase-9 | IC50 | = | 11500.0 | nM | 4.94 | Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues... | 31874775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19147351 | 10.1016/j.bmcl.2008.12.069 | Amyloid-beta precursor protein | 2 |
| 22047695 | 10.1016/j.bmcl.2011.10.034 | Bacillus cereus | 1 |
| 22047695 | 10.1016/j.bmcl.2011.10.034 | Shigella dysenteriae | 1 |
| 31874775 | 10.1016/j.bmc.2019.115257 | 72 kDa type IV collagenase | 1 |
| 31874775 | 10.1016/j.bmc.2019.115257 | Neutrophil collagenase | 1 |
| 31874775 | 10.1016/j.bmc.2019.115257 | Matrix metalloproteinase-9 | 1 |
| 31874775 | 10.1016/j.bmc.2019.115257 | Collagenase 3 | 1 |
| 31874775 | 10.1016/j.bmc.2019.115257 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine