Compound Detail
CHEMBL513645
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CCCCS(=O)(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OCC)cc3)s2)C(=O)O)CC1
Basic Information
| ChEMBL ID | CHEMBL513645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFNCDKWMDQLULI-JOCHJYFZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
544.7
MW (Da)
3.39
ALogP
7
HBA
2
HBD
130.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.4 | 7.685 | 4.0 | 2 |
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 | 19422229 |
| Collagenase 3 | IC50 | = | 107.0 | nM | 6.97 | Inhibition of MMP13 in presence of 1% bovine serum albumin | 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