Compound Detail
CHEMBL52285
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Basic Information
| ChEMBL ID | CHEMBL52285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZNGNTKISMAXAG-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
2.70
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.7 | 6.4467 | 20.0 | 3 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.19 | 4.13 | 65000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 20.0 | nM | 7.7 | In vitro inhibitory activity against human whole cells (CHO) Prostaglandin G/H s... | 10406640 |
| Prostaglandin G/H synthase 2 | IC50 | = | 1300.0 | nM | 5.89 | Inhibitory concentration against prostaglandin G/H synthase 2 in human whole blo... | 15936193 |
| Prostaglandin G/H synthase 2 | IC50 | = | 1800.0 | nM | 5.75 | In vitro inhibitory activity against human whole blood Prostaglandin G/H synthas... | 10406640 |
| Prostaglandin G/H synthase 1 | IC50 | = | 65000.0 | nM | 4.19 | Inhibitory concentration against prostaglandin G/H synthase 1 in human whole blo... | 15936193 |
| Prostaglandin G/H synthase 1 | IC50 | = | 86000.0 | nM | 4.07 | In vitro inhibitory activity against human whole blood Prostaglandin G/H synthas... | 10406640 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10406640 | 10.1016/s0960-894x(99)00288-7 | Prostaglandin G/H synthase 2 | 2 |
| 10406640 | 10.1016/s0960-894x(99)00288-7 | Prostaglandin G/H synthase 1 | 2 |
| 15936193 | 10.1016/j.bmcl.2005.05.002 | Prostaglandin G/H synthase 2 | 2 |
| 15936193 | 10.1016/j.bmcl.2005.05.002 | Prostaglandin G/H synthase 1 | 1 |
| 15936193 | 10.1016/j.bmcl.2005.05.002 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine