Compound Detail
CHEMBL11188
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O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL11188 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDCGWDYXJPEWRR-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
5.19
ALogP
3
HBA
2
HBD
83.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 7.23 | 7.23 | 58.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 29.0 | nM | 7.54 | Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluores... | 11297453 |
| Collagenase 3 | IC50 | = | 58.88 | nM | 7.23 | Inhibitory activity against recombinant human matrix metalloprotease-13 | 12217355 |
| Collagenase 3 | IC50 | = | 59.0 | nM | 7.23 | Inhibitory activity against human matrix metalloprotease-13 in quenched fluoresc... | 11297453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12217355 | 10.1016/s0960-894x(02)00559-0 | Collagenase 3 | 1 |
| 11297453 | 10.1021/jm000477l | Interstitial collagenase | 1 |
| 11297453 | 10.1021/jm000477l | 72 kDa type IV collagenase | 1 |
| 11297453 | 10.1021/jm000477l | Stromelysin-1 | 1 |
| 11297453 | 10.1021/jm000477l | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine