Compound Detail
CHEMBL76158
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O=C(O)CCNC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO
Basic Information
| ChEMBL ID | CHEMBL76158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJZXSGSWLVQWHL-GGAORHGYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
581.1
MW (Da)
2.73
ALogP
6
HBA
6
HBD
173.9
PSA (Ų)
0.12
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 11.0 | 11.0 | 0.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 6.71 | 6.71 | 193.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 0.01 | nM | 11.0 | Inhibitory constant against matrix metalloprotease-2 | 11428927 |
| Stromelysin-1 | Ki | = | 0.8 | nM | 9.1 | Inhibitory constant against matrix metalloprotease-3 | 11428927 |
| Interstitial collagenase | Ki | = | 193.0 | nM | 6.71 | Inhibitory constant against matrix metalloprotease-1 | 11428927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11428927 | 10.1021/jm001090l | Interstitial collagenase | 1 |
| 11428927 | 10.1021/jm001090l | 72 kDa type IV collagenase | 1 |
| 11428927 | 10.1021/jm001090l | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine