Compound Detail
CHEMBL135499
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Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL135499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKFUMWBMSCFOSW-ZEQRLZLVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
3.91
ALogP
6
HBA
3
HBD
103.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.92 | 5.92 | 1200.0 | 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 | = | 1.2 | nM | 8.92 | In vitro binding affinity against porcine TACE | 14643313 |
| Homo sapiens | IC50 | = | 1200.0 | nM | 5.92 | 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 |
| 14643313 | 10.1016/j.bmcl.2003.09.057 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine