Compound Detail
CHEMBL65622
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O=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CO[C@H]1c1cccnc1
Basic Information
| ChEMBL ID | CHEMBL65622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMJYFIAGWNELHF-VQRPZSEWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
6.22
ALogP
4
HBA
1
HBD
68.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | IC50 | 6.1 | 6.1 | 795.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 32.0 | nM | 7.5 | In vitro inhibition against thromboxane synthase | - |
| Thromboxane A2 receptor | IC50 | = | 795.0 | nM | 6.1 | In vitro thromboxane receptor antagonist against U-46619 induced aggregation of ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80104-9 | Thromboxane A2 receptor | 2 |
| - | 10.1016/S0960-894X(01)80104-9 | Thromboxane-A synthase | 1 |
Data from ChEMBL 36 via Core Engine