Compound Detail
CHEMBL437499
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CC(C)(C)OC(=O)NCC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL437499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTOFARSZXYDPTC-SFHVURJKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
1.98
ALogP
8
HBA
3
HBD
134.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 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 |
| Interstitial collagenase CHEMBL332 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 7.13 | 7.13 | 74.0 | 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 MMP13 | 16426848 |
| Interstitial collagenase | IC50 | = | 26.0 | nM | 7.58 | Inhibition of MMP1 | 16426848 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 74.0 | nM | 7.13 | Inhibition of TACE | 16426848 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16426848 | 10.1016/j.bmcl.2005.12.020 | Disintegrin and metalloproteinase domain-containing protein 17 | 3 |
| 16426848 | 10.1016/j.bmcl.2005.12.020 | Interstitial collagenase | 1 |
| 16426848 | 10.1016/j.bmcl.2005.12.020 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine