Compound Detail
CHEMBL75437
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CC1(C)C(=O)NC(=O)N1CC(COc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
Basic Information
| ChEMBL ID | CHEMBL75437 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIOWEXJTMJYIOK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
481.4
MW (Da)
3.18
ALogP
6
HBA
2
HBD
108.4
PSA (Ų)
0.25
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 20220.06 | ng.hr.mL-1 | Simiiformes |
| T1/2 | 17.8 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 3.7 | nM | 8.43 | In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using flu... | 11754593 |
| Matrix metalloproteinase-9 | IC50 | = | 120.0 | nM | 6.92 | In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using flu... | 11754593 |
| Interstitial collagenase | IC50 | = | 4600.0 | nM | 5.34 | 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 | Cynomolgus monkey | 1 |
| 11754593 | 10.1021/jm0103920 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine