Compound Detail
CHEMBL311618
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CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(Oc3ccc(C#N)cc3)cc2)N(O)C=O)C1=O
Basic Information
| ChEMBL ID | CHEMBL311618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZTCAABKSWEFOJ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
486.5
MW (Da)
1.67
ALogP
8
HBA
2
HBD
157.1
PSA (Ų)
0.23
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.03 | 9.03 | 0.9 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.41 | 8.41 | 3.9 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.0 | 6.0 | 990.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 486.51 | ng.hr.mL-1 | Simiiformes |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 0.93 | nM | 9.03 | In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using flu... | 11754593 |
| Matrix metalloproteinase-9 | IC50 | = | 3.9 | nM | 8.41 | In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using flu... | 11754593 |
| Matrix metalloproteinase-9 | IC50 | = | 3.9 | nM | 8.41 | Inhibition of MMP9 | 24900330 |
| Interstitial collagenase | IC50 | = | 990.0 | nM | 6.0 | In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a f... | 11754593 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11754593 | 10.1021/jm0103920 | Interstitial collagenase | 1 |
| 11754593 | 10.1021/jm0103920 | 72 kDa type IV collagenase | 1 |
| 11754593 | 10.1021/jm0103920 | Matrix metalloproteinase-9 | 1 |
| 11754593 | 10.1021/jm0103920 | ADMET | 1 |
| 24900330 | 10.1021/ml200031m | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine