Compound Detail
CHEMBL542998
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Basic Information
| ChEMBL ID | CHEMBL542998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAVBHBQTRZADBZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1191843 |
| Active Moiety | CHEMBL1191843 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
353.5
MW (Da)
5.98
ALogP
2
HBA
1
HBD
26.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospholipase A2 CHEMBL5016 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Prostaglandin G/H synthase (cyclooxygenase) CHEMBL2111358 | IC50 | 4.84 | 4.84 | 14500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospholipase A2 | IC50 | = | 2400.0 | nM | 5.62 | Inhibitory activity against polymorphonuclear cell phospholipase-A2 in rat | - |
| Prostaglandin G/H synthase (cyclooxygenase) | IC50 | = | 14500.0 | nM | 4.84 | Inhibition of ovine seminal vesicle prostaglandin synthetase | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)81260-9 | No relevant target | 1 |
| - | 10.1016/S0960-894X(01)81260-9 | Phospholipase A2 | 1 |
| - | 10.1016/S0960-894X(01)81260-9 | Rattus norvegicus | 1 |
| - | 10.1016/S0960-894X(01)81260-9 | Prostaglandin G/H synthase (cyclooxygenase) | 1 |
| - | 10.1016/S0960-894X(01)81260-9 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine