Compound Detail
CHEMBL137732
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COC(=O)N1CC[C@H](C(=O)Nc2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1
Basic Information
| ChEMBL ID | CHEMBL137732 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RETDRIUBVHKDAA-VXKWHMMOSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
492.5
MW (Da)
3.27
ALogP
7
HBA
3
HBD
130.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.55
Ki 2 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | IC50 | 9.55 | 9.55 | 0.3 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 6.12 | 6.12 | 767.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 5.95 | 5.95 | 1111.0 | 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 | = | 0.28 | nM | 9.55 | In vitro binding affinity against porcine TACE | 14643313 |
| Homo sapiens | IC50 | = | 570.0 | nM | 6.24 | In vitro inhibition of TNF-alpha production was determined by using LPS-stimulat... | 14643313 |
| Matrix metalloproteinase-9 | Ki | = | 767.0 | nM | 6.12 | Inhibitory activity against matrix metalloprotease-9 (MMP-9) | 14643313 |
| 72 kDa type IV collagenase | Ki | = | 1111.0 | nM | 5.95 | Inhibitory activity against matrix metalloprotease-2 (MMP-2) | 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