Compound Detail
CHEMBL2368531
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O=C([O-])CCc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)NCCCCN2CCCCC2)co1.[Li+]
Basic Information
| ChEMBL ID | CHEMBL2368531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKBAXNDIDOKZNC-UHFFFAOYSA-M |
| Parent Compound | CHEMBL32237 |
| Active Moiety | CHEMBL32237 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
4.19
ALogP
6
HBA
2
HBD
104.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.52
Kd 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane A2 receptor CHEMBL2069 | Kd | 7.66 | 7.66 | 22.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 7.52 | 7.19 | 30.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane A2 receptor | Kd | = | 22.0 | nM | 7.66 | Inhibitory binding activity against TXA2 receptor in human platelet membrane, us... | 8496908 |
| Homo sapiens | IC50 | = | 30.0 | nM | 7.52 | Inhibitory activity against platelet aggregation, induced by arachidonic acid in... | 8496908 |
| Homo sapiens | IC50 | = | 137.0 | nM | 6.86 | Inhibitory activity against platelet aggregation, induced by U-46619 in human pl... | 8496908 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8496908 | 10.1021/jm00062a013 | Homo sapiens | 2 |
| 8496908 | 10.1021/jm00062a013 | No relevant target | 1 |
| 8496908 | 10.1021/jm00062a013 | Thromboxane A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine