Compound Detail
CHEMBL404162
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C=C(C)CN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL404162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJARNQDLIPGYKD-UKILVPOCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
3.23
ALogP
6
HBA
3
HBD
103.8
PSA (Ų)
0.26
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.82
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 | 6.68 | 6.68 | 210.0 | 1 |
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 | 18061445 |
| Blood | IC50 | = | 210.0 | nM | 6.68 | Inhibition of LPS-stimulated TNFalpha release in human whole blood | 18061445 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine