Compound Detail
CHEMBL251994
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Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@]4(CCCO4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL251994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZIJSGUGQIBFMD-LLGBQNBKSA-N |
4
Targets
4
Activities
2
Assay Types
8
PK Parameters
9
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 5.9
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 | 6.84 | 6.84 | 143.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 5.9 | 5.9 | 1246.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 5.72 | 5.72 | 1920.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5207.27 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1829.92 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 13.33 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Canis lupus familiaris |
| F | 35.0 | % | Rattus norvegicus |
| T1/2 | 6.9 | hr | Rattus norvegicus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
| Tmax | 0.25 | 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 | = | 143.0 | nM | 6.84 | Inhibition of LPS-induced TNFalpha production in human whole blood | 18234496 |
| Matrix metalloproteinase-9 | Ki | = | 1246.0 | nM | 5.9 | Inhibition of MMP9 | 18234496 |
| 72 kDa type IV collagenase | Ki | = | 1920.0 | nM | 5.72 | Inhibition of MMP2 | 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 | Caco-2 | 1 |
| 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 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine