Compound Detail
CHEMBL281012
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Basic Information
| ChEMBL ID | CHEMBL281012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBUPNPLRUFLHBI-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1206514 |
| Active Moiety | CHEMBL1206514 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
415.6
MW (Da)
3.38
ALogP
3
HBA
2
HBD
80.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclooxygenase CHEMBL2096674 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclooxygenase | IC50 | = | 30.0 | nM | 7.52 | Inhibition of prostaglandin G/H synthase obtained from bovine seminal vesicles. | 6436487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6436487 | 10.1021/jm00377a001 | Rattus norvegicus | 7 |
| 6436487 | 10.1021/jm00377a001 | Mus musculus | 2 |
| 6436487 | 10.1021/jm00377a001 | ADMET | 2 |
| 6436487 | 10.1021/jm00377a001 | Cyclooxygenase | 1 |
Data from ChEMBL 36 via Core Engine