Compound Detail
CHEMBL401263
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Cc1cc(COc2ccc(C(=O)N[C@@H]3CC4(C[C@@H]3C(=O)NO)OCCO4)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL401263 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRGIXMSVPSMLII-JTHBVZDNSA-N |
4
Targets
7
Activities
2
Assay Types
2
PK Parameters
15
Publications
0
Known Names
Molecular Properties
477.5
MW (Da)
2.88
ALogP
7
HBA
3
HBD
119.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
Ki 2 meas. best 5.55
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 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Blood CHEMBL613416 | IC50 | 7.62 | 7.62 | 24.0 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 5.55 | 5.55 | 2800.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | - | % | Canis lupus familiaris |
| F | - | % | 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 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of pig TACE | 18061445 |
| Blood | IC50 | = | 24.0 | nM | 7.62 | Inhibition of LPS-induced TNFalpha production in human whole blood | 18234496 |
| Blood | IC50 | = | 24.0 | nM | 7.62 | Inhibition of LPS-stimulated TNFalpha release in human whole blood | 18061445 |
| Unchecked | IC50 | = | 24.0 | nM | 7.62 | Inhibition of TNFalpha production in whole blood | 19095454 |
| 72 kDa type IV collagenase | Ki | = | 2800.0 | nM | 5.55 | Inhibition of MMP2 | 18234496 |
| 72 kDa type IV collagenase | Ki | = | 2800.0 | nM | 5.55 | Binding affinity to MMP2 | 18061445 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 18234496 | 10.1016/j.bmcl.2008.01.030 | Rattus norvegicus | 1 |
| 18061445 | 10.1016/j.bmcl.2007.11.059 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 18061445 | 10.1016/j.bmcl.2007.11.059 | Blood | 1 |
| 18061445 | 10.1016/j.bmcl.2007.11.059 | Interstitial collagenase | 1 |
| 18061445 | 10.1016/j.bmcl.2007.11.059 | Matrix metalloproteinase-9 | 1 |
| 18061445 | 10.1016/j.bmcl.2007.11.059 | 72 kDa type IV collagenase | 1 |
| 18061445 | 10.1016/j.bmcl.2007.11.059 | Caco-2 | 1 |
| 19095454 | 10.1016/j.bmc.2008.11.067 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine