Compound Detail
CHEMBL329558
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COc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL329558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQVWDVBVCMNHDC-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
517.5
MW (Da)
2.00
ALogP
7
HBA
2
HBD
125.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 8.21 | 8.21 | 6.2 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.89 | 6.89 | 128.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of matrix metalloprotease-9 (MMP-9) | 9873598 |
| Collagenase 3 | IC50 | = | 6.2 | nM | 8.21 | Inhibition of matrix metalloprotease-13 (MMP-13) | 9873598 |
| Collagenase 3 | IC50 | = | 6.166 | nM | 8.21 | Inhibition of MMP13 | 17275314 |
| Interstitial collagenase | IC50 | = | 128.0 | nM | 6.89 | 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 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine