Compound Detail
CHEMBL90727
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CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCN(c3ccccn3)CC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
Basic Information
| ChEMBL ID | CHEMBL90727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXFBTFIKJHSTBV-ZRBLBEILSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
603.7
MW (Da)
0.81
ALogP
9
HBA
5
HBD
182.3
PSA (Ų)
0.22
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 7.16 | 7.16 | 70.0 | 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 | = | 70.0 | nM | 7.16 | 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