Compound Detail
CHEMBL401471
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
Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@@]4(CCCO4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL401471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZIJSGUGQIBFMD-CAKYRVLISA-N |
4
Targets
4
Activities
2
Assay Types
8
PK Parameters
10
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
3.69
ALogP
6
HBA
3
HBD
109.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Ki 2 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Blood CHEMBL613416 | IC50 | 6.97 | 6.97 | 108.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 5.87 | 5.87 | 1357.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 5.84 | 5.84 | 1447.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6006.2 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1868.91 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 11.67 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 68.0 | % | Canis lupus familiaris |
| F | 31.0 | % | Rattus norvegicus |
| T1/2 | 4.2 | hr | Rattus norvegicus |
| T1/2 | 1.3 | hr | Rattus norvegicus |
| Tmax | 0.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of pig TACE | 18234496 |
| Blood | IC50 | = | 108.0 | nM | 6.97 | Inhibition of LPS-induced TNFalpha production in human whole blood | 18234496 |
| 72 kDa type IV collagenase | Ki | = | 1357.0 | nM | 5.87 | Inhibition of MMP2 | 18234496 |
| Matrix metalloproteinase-9 | Ki | = | 1447.0 | nM | 5.84 | Inhibition of MMP9 | 18234496 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18234496 | 10.1016/j.bmcl.2008.01.030 | Rattus norvegicus | 8 |
| 18234496 | 10.1016/j.bmcl.2008.01.030 | Unchecked | 3 |
| 18234496 | 10.1016/j.bmcl.2008.01.030 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 18234496 | 10.1016/j.bmcl.2008.01.030 | Blood | 1 |
| 18234496 | 10.1016/j.bmcl.2008.01.030 | Interstitial collagenase | 1 |
| 18234496 | 10.1016/j.bmcl.2008.01.030 | 72 kDa type IV collagenase | 1 |
| 18234496 | 10.1016/j.bmcl.2008.01.030 | Matrix metalloproteinase-9 | 1 |
| 18234496 | 10.1016/j.bmcl.2008.01.030 | Caco-2 | 1 |
| 18234496 | 10.1016/j.bmcl.2008.01.030 | Canis familiaris | 1 |
| 18234496 | 10.1016/j.bmcl.2008.01.030 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine