Compound Detail
CHEMBL5175662
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CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](S)CCN1C(=O)N(C)C(C)(C)C1=O)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL5175662 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTXSRFUZSLTDFX-ARFHVFGLSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
499.7
MW (Da)
1.16
ALogP
6
HBA
4
HBD
127.9
PSA (Ų)
0.26
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 6.8 | 6.8 | 157.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of MMP-13 (unknown origin) | 35969157 |
| Interstitial collagenase | IC50 | = | 25.0 | nM | 7.6 | Inhibition of MMP-1 (unknown origin) | 35969157 |
| Matrix metalloproteinase-9 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of MMP-9 (unknown origin) | 35969157 |
| 72 kDa type IV collagenase | IC50 | = | 41.0 | nM | 7.39 | Inhibition of MMP-2 (unknown origin) | 35969157 |
| Stromelysin-1 | IC50 | = | 157.0 | nM | 6.8 | Inhibition of MMP-3 (unknown origin) | 35969157 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Interstitial collagenase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | 72 kDa type IV collagenase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Stromelysin-1 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Matrix metalloproteinase-9 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine