Compound Detail
CHEMBL251481
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C[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL251481 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDGWGGCPTVXRNA-QMMLZNLJSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
1.44
ALogP
5
HBA
7
HBD
169.4
PSA (Ų)
0.12
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 6.64 | 6.64 | 229.1 | 3 |
| Interstitial collagenase CHEMBL332 | Ki | 6.33 | 6.33 | 470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 210.0 | nM | 6.68 | Inhibitory activity against human gelatinase-A (MMP-2) | - |
| Stromelysin-1 | Ki | = | 230.0 | nM | 6.64 | Inhibition of human stromelysin-1 (Matrix metalloprotease-3) | 9083493 |
| Stromelysin-1 | Ki | = | 230.0 | nM | 6.64 | Inhibitory activity against human stromelysin-3 (MMP-3) | - |
| Stromelysin-1 | Ki | = | 229.09 | nM | 6.64 | Inhibition of MMP3 | 17275314 |
| Interstitial collagenase | Ki | = | 470.0 | nM | 6.33 | Inhibitory activity against human collagenase (MMP-1) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9083493 | 10.1021/jm960465t | Stromelysin-1 | 1 |
| - | 10.1016/0960-894X(95)00425-S | Stromelysin-1 | 1 |
| - | 10.1016/0960-894X(95)00425-S | Interstitial collagenase | 1 |
| - | 10.1016/0960-894X(95)00425-S | 72 kDa type IV collagenase | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine