Compound Detail
CHEMBL192990
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O=C([O-])COc1cccc2c1CCC[C@H]2NCc1nc(-c2ccccc2)c(-c2ccccc2)o1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL192990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBLASTBSKGJEEW-GNAFDRTKSA-M |
| Parent Compound | CHEMBL1206066 |
| Active Moiety | CHEMBL1206066 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
5.64
ALogP
5
HBA
2
HBD
84.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 190.0 | nM | 6.72 | In vitro inhibition of ADP-induced platelet aggregation in human platelet rich p... | 15935660 |
| Rattus norvegicus | IC50 | = | 5000.0 | nM | 5.3 | In vitro inhibition of ADP-induced platelet aggregation in rat platelet rich pla... | 15935660 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15935660 | 10.1016/j.bmcl.2005.04.042 | Unchecked | 1 |
| 15935660 | 10.1016/j.bmcl.2005.04.042 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine