Compound Detail
CHEMBL159859
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Basic Information
| ChEMBL ID | CHEMBL159859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCFZUTSDEMKXQB-ARJAWSKDSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
490.4
MW (Da)
5.54
ALogP
5
HBA
1
HBD
77.9
PSA (Ų)
0.47
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.66
Kd 3 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.66 | 7.475 | 22.0 | 2 |
| Homo sapiens CHEMBL372 | Kd | 6.48 | 6.17 | 331.1 | 3 |
| Prostacyclin synthase CHEMBL4428 | IC50 | 5.47 | 5.435 | 3400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 22.0 | nM | 7.66 | In vitro Inhibition of thromboxane synthase from human blood platelet microsomes | 7861416 |
| Thromboxane-A synthase | IC50 | = | 51.0 | nM | 7.29 | In vitro Inhibition of thromboxane synthase from human blood platelet microsomes | 7861416 |
| Homo sapiens | Kd | = | 331.13 | nM | 6.48 | In vitro inhibition of U-46,619-induced aggregation of unwashed human platelets. | 7861416 |
| Homo sapiens | Kd | = | 380.19 | nM | 6.42 | In vitro inhibition of U-46,619-induced aggregation of unwashed human platelets. | 7861416 |
| Homo sapiens | Kd | = | 2454.71 | nM | 5.61 | In vitro inhibition of U-46,619-induced aggregation of unwashed human platelets. | 7861416 |
| Prostacyclin synthase | IC50 | = | 3400.0 | nM | 5.47 | In vitro inhibition of Prostaglandin I2 synthase from human blood platelet micro... | 7861416 |
| Prostacyclin synthase | IC50 | = | 4000.0 | nM | 5.4 | In vitro inhibition of Prostaglandin I2 synthase from human blood platelet micro... | 7861416 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7861416 | 10.1021/jm00004a014 | Homo sapiens | 3 |
| 7861416 | 10.1021/jm00004a014 | Thromboxane-A synthase | 3 |
| 7861416 | 10.1021/jm00004a014 | Prostacyclin synthase | 3 |
Data from ChEMBL 36 via Core Engine