Compound Detail
CHEMBL91990
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CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCCC2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO
Basic Information
| ChEMBL ID | CHEMBL91990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGHUNDCFCQQHBP-ZCNNSNEGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
1.03
ALogP
7
HBA
4
HBD
157.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 6.4 | 6.4 | 400.0 | 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 | = | 400.0 | nM | 6.4 | Inhibition of LPS-stimulated TNF-alpha release in human whole blood | 11472217 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11472217 | 10.1021/jm010127e | Disintegrin and metalloproteinase domain-containing protein 17 | 2 |
Data from ChEMBL 36 via Core Engine