Compound Detail
CHEMBL198965
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Basic Information
| ChEMBL ID | CHEMBL198965 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCLXUAVSHWSPGO-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
4.07
ALogP
5
HBA
2
HBD
101.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.11
Kd 1 meas. best 10.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | Kd | 10.13 | 10.13 | 0.1 | 1 |
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | Kd | = | 0.07413 | nM | 10.13 | Negative logarithm of the drug concentration | 16220969 |
| Thromboxane-A synthase | IC50 | = | 78.0 | nM | 7.11 | Inhibitory concentration against thromboxane A2 synthase | 16220969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16220969 | 10.1021/jm058225d | ADMET | 1 |
| 16220969 | 10.1021/jm058225d | Thromboxane-A synthase | 1 |
Data from ChEMBL 36 via Core Engine