Compound Detail
CHEMBL58361
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Basic Information
| ChEMBL ID | CHEMBL58361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGYOAFGUADSYMB-IFMALSPDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
440.7
MW (Da)
5.45
ALogP
3
HBA
3
HBD
95.5
PSA (Ų)
0.25
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 50.0 | nM | 7.3 | Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP... | - |
| Stromelysin-1 | IC50 | = | 4000.0 | nM | 5.4 | 50% inhibition of human recombinant stromelysin (MMP-3, HFS) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00602-6 | Interstitial collagenase | 1 |
| - | 10.1016/S0960-894X(96)00602-6 | 72 kDa type IV collagenase | 1 |
| - | 10.1016/S0960-894X(96)00602-6 | Stromelysin-1 | 1 |
| - | 10.1016/S0960-894X(96)00602-6 | Matrilysin | 1 |
Data from ChEMBL 36 via Core Engine