Compound Detail
CHEMBL127991
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O=C([O-])COc1cccc(/C=C\c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL127991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IAAIVOAHLXODAU-BGWNKZQTSA-M |
| Parent Compound | CHEMBL326075 |
| Active Moiety | CHEMBL326075 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
397.4
MW (Da)
5.64
ALogP
4
HBA
1
HBD
72.6
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 180.0 | nM | 6.75 | In vitro inhibition of ADP-induced aggregation of human platelets | 8254619 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8254619 | 10.1021/jm00076a017 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine