Compound Detail
CHEMBL132928
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O=C(NO)[C@H]1CN(C(=O)c2ccco2)CC[C@@H]1C(=O)Nc1ccc(COc2ccnc3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL132928 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIQCNEYBEDSLMK-UNMCSNQZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
3.63
ALogP
7
HBA
3
HBD
134.0
PSA (Ų)
0.25
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 6.16 | 6.16 | 700.0 | 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 | = | 0.8 | nM | 9.1 | In vitro binding affinity against porcine TACE | 14643313 |
| Homo sapiens | IC50 | = | 700.0 | nM | 6.16 | In vitro inhibition of TNF-alpha production was determined by using LPS-stimulat... | 14643313 |
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 |
Data from ChEMBL 36 via Core Engine