Compound Detail
CHEMBL324549
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CS(=O)(=O)c1ccccc1-c1ccc(C[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N3CCOCC3)CCCCNC(=O)OCCC[C@@H]2C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL324549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNGLZBYFVBOFMQ-IARZGTGTSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
715.8
MW (Da)
1.19
ALogP
10
HBA
5
HBD
209.5
PSA (Ų)
0.19
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.39
Ki 1 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | Ki | = | 6.5 | nM | 8.19 | Inhibition of porcine TNF-alpha converting enzyme(pTACE). | 11585440 |
| Homo sapiens | IC50 | = | 410.0 | nM | 6.39 | Inhibition of TNF-alpha release in LPS-stimulated human whole blood assay(WBA) | 11585440 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585440 | 10.1021/jm0155502 | Homo sapiens | 2 |
| 11585440 | 10.1021/jm0155502 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 11585440 | 10.1021/jm0155502 | Interstitial collagenase | 1 |
| 11585440 | 10.1021/jm0155502 | 72 kDa type IV collagenase | 1 |
| 11585440 | 10.1021/jm0155502 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine