Compound Detail
CHEMBL18040
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Basic Information
| ChEMBL ID | CHEMBL18040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHNIVIBBBLJCNF-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
2.41
ALogP
5
HBA
1
HBD
80.7
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.42 | 6.085 | 380.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 60000.0 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 380.0 | nM | 6.42 | Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells. | 12643942 |
| Prostaglandin G/H synthase 2 | IC50 | = | 1800.0 | nM | 5.75 | Inhibitory concentration was measured against Cyclooxygenase-2 in human whole bl... | 12643942 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12643942 | 10.1016/s0960-894x(03)00046-5 | Rattus norvegicus | 3 |
| 12643942 | 10.1016/s0960-894x(03)00046-5 | Prostaglandin G/H synthase 2 | 2 |
| 12643942 | 10.1016/s0960-894x(03)00046-5 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine