Compound Detail
CHEMBL329480
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Basic Information
| ChEMBL ID | CHEMBL329480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTAPHQYAZUTCIG-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
433.9
MW (Da)
4.88
ALogP
5
HBA
1
HBD
73.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.28
Kd 1 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| Sterol 14-alpha demethylase CHEMBL1075110 | Kd | 6.54 | 6.54 | 290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 52.0 | nM | 7.28 | In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) ... | 10956194 |
| Sterol 14-alpha demethylase | Kd | = | 290.0 | nM | 6.54 | Binding affinity to Trypanosoma cruzi CYP51 expressed in Escherichia coli by spe... | 19354253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19354253 | 10.1021/jm801643b | Sterol 14-alpha demethylase | 2 |
| 10956194 | 10.1021/jm000004e | Prostaglandin G/H synthase 2 | 1 |
| 10956194 | 10.1021/jm000004e | Prostaglandin G/H synthase 1 | 1 |
| 10956194 | 10.1021/jm000004e | Cyclooxygenase | 1 |
| 19354253 | 10.1021/jm801643b | Prostaglandin G/H synthase 2 | 1 |
| 19144452 | 10.1016/j.ejmech.2008.11.012 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine