Compound Detail
CHEMBL296911
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Basic Information
| ChEMBL ID | CHEMBL296911 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWQZYQBXMVVVCY-NRFANRHFSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
3.54
ALogP
6
HBA
2
HBD
95.9
PSA (Ų)
0.28
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-1 CHEMBL283 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.98 | 6.98 | 104.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 0.7 | nM | 9.15 | Inhibition of matrix metalloprotease-2 | 10397503 |
| Stromelysin-1 | IC50 | = | 0.7 | nM | 9.15 | Inhibition of matrix metalloprotease-3 | 10397503 |
| Matrix metalloproteinase-9 | IC50 | = | 2.5 | nM | 8.6 | Inhibition of matrix metalloprotease-9 | 10397503 |
| Collagenase 3 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of matrix metalloprotease-13 | 10397503 |
| Interstitial collagenase | IC50 | = | 104.0 | nM | 6.98 | Inhibition of matrix metalloprotease-1 | 10397503 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10397503 | 10.1016/s0960-894x(99)00259-0 | Interstitial collagenase | 1 |
| 10397503 | 10.1016/s0960-894x(99)00259-0 | 72 kDa type IV collagenase | 1 |
| 10397503 | 10.1016/s0960-894x(99)00259-0 | Stromelysin-1 | 1 |
| 10397503 | 10.1016/s0960-894x(99)00259-0 | Matrix metalloproteinase-9 | 1 |
| 10397503 | 10.1016/s0960-894x(99)00259-0 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine