Compound Detail
CHEMBL400641
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCOCC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL400641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMSHXTUFXMZOJG-IBGZPJMESA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
503.5
MW (Da)
2.47
ALogP
7
HBA
2
HBD
108.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.03 | 8.03 | 9.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 130.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 65.4 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 860.0 | nM | Rattus norvegicus |
| T1/2 | 0.2 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 2.9 | nM | 8.54 | Inhibition of MMP9 | 18083558 |
| 72 kDa type IV collagenase | IC50 | = | 9.3 | nM | 8.03 | Inhibition of MMP2 | 18083558 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18083558 | 10.1016/j.bmcl.2007.11.129 | Rattus norvegicus | 6 |
| 18083558 | 10.1016/j.bmcl.2007.11.129 | Liver microsomes | 2 |
| 18083558 | 10.1016/j.bmcl.2007.11.129 | No relevant target | 2 |
| 18083558 | 10.1016/j.bmcl.2007.11.129 | 72 kDa type IV collagenase | 1 |
| 18083558 | 10.1016/j.bmcl.2007.11.129 | Matrix metalloproteinase-9 | 1 |
| 18083558 | 10.1016/j.bmcl.2007.11.129 | Unchecked | 1 |
| 18083558 | 10.1016/j.bmcl.2007.11.129 | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine