Compound Detail
CHEMBL144293
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CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2cnccc12)C(=O)NO)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL144293 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNFCKYUQJJTPGW-YZGWKJHDSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
1.33
ALogP
7
HBA
5
HBD
166.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 8.51 | 7.235 | 3.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | IC50 | = | 2.6 | nM | 8.59 | Inhibitory activity against MMP-1 (Matrix metalloprotease-1) | 10579851 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 3.1 | nM | 8.51 | Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE)... | 10579851 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 1100.0 | nM | 5.96 | 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