Compound Detail
CHEMBL1731789
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COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1
Basic Information
| ChEMBL ID | CHEMBL1731789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZURBAOIVZQGZPB-PWUYWRBVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
542.6
MW (Da)
5.23
ALogP
6
HBA
1
HBD
86.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.92 | 4.92 | 12140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 12140.0 | nM | 4.92 | PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM17: Fluorescence r... | - |
Data from ChEMBL 36 via Core Engine