Compound Detail
CHEMBL155874
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O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(Br)cc1
Basic Information
| ChEMBL ID | CHEMBL155874 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUXIPODKBLQFAK-JOCHJYFZSA-N |
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
12
Publications
0
Known Names
Molecular Properties
542.4
MW (Da)
4.16
ALogP
4
HBA
4
HBD
128.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.05 | 8.82 | 0.9 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 9.0 | 8.785 | 1.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 200.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 0.9 | nM | 9.05 | Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-... | 23688254 |
| Matrix metalloproteinase-9 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human full length MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-... | 23688254 |
| 72 kDa type IV collagenase | IC50 | = | 2.6 | nM | 8.59 | Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2) | 9484512 |
| Matrix metalloproteinase-9 | IC50 | = | 2.7 | nM | 8.57 | Inhibitory activity against human gelatinase B (Matrix metalloprotease-9) | 9484512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9484512 | 10.1021/jm9707582 | Matrix metalloproteinase-9 | 1 |
| 9484512 | 10.1021/jm9707582 | 72 kDa type IV collagenase | 1 |
| 9484512 | 10.1021/jm9707582 | Interstitial collagenase | 1 |
| 9484512 | 10.1021/jm9707582 | Stromelysin-1 | 1 |
| 9484512 | 10.1021/jm9707582 | Matrilysin | 1 |
| 9484512 | 10.1021/jm9707582 | Angiotensin-converting enzyme | 1 |
| 9484512 | 10.1021/jm9707582 | Neprilysin | 1 |
| 9484512 | 10.1021/jm9707582 | Endothelin-converting enzyme 1 | 1 |
| 9484512 | 10.1021/jm9707582 | Mus musculus | 1 |
| 23688254 | 10.1021/jm400156p | Interstitial collagenase | 1 |
| 23688254 | 10.1021/jm400156p | Matrix metalloproteinase-9 | 1 |
| 23688254 | 10.1021/jm400156p | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine