Compound Detail
CHEMBL236974
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CC(C)[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL236974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJBLORWBSQLNFW-MRXNPFEDSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
408.4
MW (Da)
1.71
ALogP
7
HBA
2
HBD
142.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.12 | 6.12 | 756.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.29 | 5.29 | 5150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of MMP13 | 17956082 |
| Neutrophil collagenase | IC50 | = | 14.0 | nM | 7.85 | Inhibition of MMP8 | 17956082 |
| 72 kDa type IV collagenase | IC50 | = | 756.0 | nM | 6.12 | Inhibition of MMP2 | 17956082 |
| Matrix metalloproteinase-9 | IC50 | = | 5150.0 | nM | 5.29 | Inhibition of MMP9 | 17956082 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17956082 | 10.1021/jm0708533 | 72 kDa type IV collagenase | 1 |
| 17956082 | 10.1021/jm0708533 | Neutrophil collagenase | 1 |
| 17956082 | 10.1021/jm0708533 | Matrix metalloproteinase-9 | 1 |
| 17956082 | 10.1021/jm0708533 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine