Compound Detail
CHEMBL466249
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CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)NC(C)C)CC3)s2)cc1
Basic Information
| ChEMBL ID | CHEMBL466249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWKIHGMBZXIUII-OAQYLSRUSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
3.38
ALogP
6
HBA
3
HBD
125.0
PSA (Ų)
0.48
QED
1
Ro5 Violations
9
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 |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 9.1 | 8.485 | 0.8 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.18 | 5.18 | 6560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 0.8 | nM | 9.1 | Inhibition of MMP13 | 19422229 |
| Collagenase 3 | IC50 | = | 13.5 | nM | 7.87 | Inhibition of MMP13 in presence of 1% bovine serum albumin | 19422229 |
| Interstitial collagenase | IC50 | = | 6560.0 | nM | 5.18 | Inhibition of MMP1 | 19422229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19422229 | 10.1021/jm801394m | Collagenase 3 | 2 |
| 19422229 | 10.1021/jm801394m | Interstitial collagenase | 1 |
| 19422229 | 10.1021/jm801394m | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine