Compound Detail
CHEMBL199917
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O=C(Nc1ccc(S(=O)(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(Br)cc1
Basic Information
| ChEMBL ID | CHEMBL199917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJITXIQQHBXCIH-GOSISDBHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
541.4
MW (Da)
4.90
ALogP
4
HBA
3
HBD
116.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 2.6 | nM | 8.59 | Binding affinity to MMP2 | 16392792 |
| Matrix metalloproteinase-9 | IC50 | = | 2.7 | nM | 8.57 | Binding affinity to MMP9 | 16392792 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16392792 | 10.1021/jm050363f | Interstitial collagenase | 1 |
| 16392792 | 10.1021/jm050363f | Stromelysin-1 | 1 |
| 16392792 | 10.1021/jm050363f | 72 kDa type IV collagenase | 1 |
| 16392792 | 10.1021/jm050363f | Matrix metalloproteinase-9 | 1 |
| 16392792 | 10.1021/jm050363f | Matrilysin | 1 |
Data from ChEMBL 36 via Core Engine