Compound Detail
CHEMBL134908
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Cc1cc(COc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)NO)CCCN3C)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL134908 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJSKOAOWDAMMHR-GMAHTHKFSA-N |
5
Targets
6
Activities
1
Assay Types
1
PK Parameters
13
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
3.28
ALogP
6
HBA
3
HBD
103.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | IC50 | 8.22 | 8.215 | 6.0 | 2 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Blood CHEMBL613416 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 43.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of pig TACE | 18032037 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 6.2 | nM | 8.21 | In vitro binding affinity against porcine TACE | 14643313 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 6.2 | nM | 8.21 | Inhibition of TACE | 19095454 |
| Homo sapiens | IC50 | = | 20.0 | nM | 7.7 | In vitro inhibition of TNF-alpha production was determined by using LPS-stimulat... | 14643313 |
| Blood | IC50 | = | 20.0 | nM | 7.7 | Inhibition of LPS-stimulated TNFalpha release in human whole blood | 18032037 |
| Unchecked | IC50 | = | 20.0 | nM | 7.7 | Inhibition of TNFalpha production in whole blood | 19095454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14643313 | 10.1016/j.bmcl.2003.09.057 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 14643313 | 10.1016/j.bmcl.2003.09.057 | Homo sapiens | 1 |
| 14643313 | 10.1016/j.bmcl.2003.09.057 | Interstitial collagenase | 1 |
| 14643313 | 10.1016/j.bmcl.2003.09.057 | 72 kDa type IV collagenase | 1 |
| 14643313 | 10.1016/j.bmcl.2003.09.057 | Matrix metalloproteinase-9 | 1 |
| 14643313 | 10.1016/j.bmcl.2003.09.057 | Caco-2 | 1 |
| 14643313 | 10.1016/j.bmcl.2003.09.057 | No relevant target | 1 |
| 14643313 | 10.1016/j.bmcl.2003.09.057 | Canis familiaris | 1 |
| 18032037 | 10.1016/j.bmcl.2007.10.093 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 18032037 | 10.1016/j.bmcl.2007.10.093 | Blood | 1 |
| 19095454 | 10.1016/j.bmc.2008.11.067 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 19095454 | 10.1016/j.bmc.2008.11.067 | Unchecked | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine