Compound Detail
CHEMBL147051
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CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](SCc1cccc2cccnc12)C(=O)NO)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL147051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAWCEEHWRJZVNM-HLAWJBBLSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
3.28
ALogP
6
HBA
4
HBD
120.4
PSA (Ų)
0.30
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 9.1 | 7.155 | 0.8 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 0.8 | nM | 9.1 | Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE)... | 10579851 |
| Interstitial collagenase | IC50 | = | 2.8 | nM | 8.55 | Inhibitory activity against MMP-1 (Matrix metalloprotease-1) | 10579851 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of TNF(tumor necrosis factor) in human blood | 10579851 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10579851 | 10.1021/jm990377j | Disintegrin and metalloproteinase domain-containing protein 17 | 2 |
| 10579851 | 10.1021/jm990377j | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine