Compound Detail
CHEMBL94381
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N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)Oc3ccccc3OC(=O)CC/C=C\C[C@@H]3CO[C@H](c4ccc(C#N)cc4)O[C@@H]3c3ccccc3O)[C@@H](c3cccnc3)O2)cc1
Basic Information
| ChEMBL ID | CHEMBL94381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTENHHIGQQUQAD-JXOAZZMJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
846.0
MW (Da)
10.00
ALogP
12
HBA
1
HBD
170.2
PSA (Ų)
0.06
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane A2 receptor CHEMBL2069 | Kd | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane A2 receptor | Kd | = | 10000.0 | nM | 5.0 | Thromboxane (TXA2) receptor antagonist activity using human platelet | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00004-2 | Thromboxane-A synthase | 3 |
| - | 10.1016/0960-894X(96)00004-2 | Canis familiaris | 2 |
| - | 10.1016/0960-894X(96)00004-2 | Thromboxane A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine