Compound Detail
CHEMBL310649
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COc1ccc(S(=O)(=O)N2CCCN(C(=O)N[C@@H](C)c3ccccc3)CC2C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL310649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEKVTHFNPVYQBX-DJZRFWRSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
1.74
ALogP
6
HBA
3
HBD
128.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.04 | 8.04 | 9.2 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 7.98 | 7.98 | 10.4 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.51 | 6.51 | 312.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 9.2 | nM | 8.04 | Inhibition of matrix metalloprotease-9 (MMP-9) | 9873598 |
| Collagenase 3 | IC50 | = | 10.4 | nM | 7.98 | Inhibition of matrix metalloprotease-13 (MMP-13) | 9873598 |
| Interstitial collagenase | IC50 | = | 312.0 | nM | 6.51 | Inhibition of matrix metalloprotease-1 (MMP-1) | 9873598 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873598 | 10.1016/s0960-894x(98)00473-9 | Collagenase 3 | 2 |
| 9873598 | 10.1016/s0960-894x(98)00473-9 | Interstitial collagenase | 1 |
| 9873598 | 10.1016/s0960-894x(98)00473-9 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine