Compound Detail
CHEMBL255160
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O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C(F)(F)F)nc3ccccn23)cc1
Basic Information
| ChEMBL ID | CHEMBL255160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWFRWYGMHWPIMQ-JKSUJKDBSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
462.4
MW (Da)
2.58
ALogP
6
HBA
3
HBD
105.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.82
Ki 1 meas. best 5.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Blood CHEMBL613416 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Macrophage metalloelastase CHEMBL4393 | Ki | 5.49 | 5.49 | 3245.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 10.0 | % | 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 | = | 1.5 | nM | 8.82 | Inhibition of pig TACE | 18282708 |
| Blood | IC50 | = | 260.0 | nM | 6.58 | Inhibition of LPS-induced TNFalpha release in human whole blood | 18282708 |
| Macrophage metalloelastase | Ki | = | 3245.0 | nM | 5.49 | Inhibition of MMP12 | 18282708 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18282708 | 10.1016/j.bmcl.2008.01.120 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 18282708 | 10.1016/j.bmcl.2008.01.120 | Blood | 1 |
| 18282708 | 10.1016/j.bmcl.2008.01.120 | 72 kDa type IV collagenase | 1 |
| 18282708 | 10.1016/j.bmcl.2008.01.120 | Stromelysin-1 | 1 |
| 18282708 | 10.1016/j.bmcl.2008.01.120 | Matrilysin | 1 |
| 18282708 | 10.1016/j.bmcl.2008.01.120 | Macrophage metalloelastase | 1 |
| 18282708 | 10.1016/j.bmcl.2008.01.120 | Unchecked | 1 |
| 18282708 | 10.1016/j.bmcl.2008.01.120 | Rattus norvegicus | 1 |
| 18282708 | 10.1016/j.bmcl.2008.01.120 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine