Compound Detail
CHEMBL18498
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Basic Information
| ChEMBL ID | CHEMBL18498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBJWWPFSOCFQEE-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
376.4
MW (Da)
3.06
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.16 | 7.08 | 69.0 | 2 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.85 | 4.545 | 14000.0 | 2 |
| PC-3 CHEMBL390 | IC50 | 4.44 | 4.44 | 36420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 69.0 | nM | 7.16 | Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells. | 12643942 |
| Prostaglandin G/H synthase 2 | IC50 | = | 100.0 | nM | 7.0 | Inhibitory concentration was measured against Cyclooxygenase-2 in human whole bl... | 12643942 |
| Prostaglandin G/H synthase 1 | IC50 | = | 14000.0 | nM | 4.85 | Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in th... | 12643942 |
| PC-3 | IC50 | = | 36420.0 | nM | 4.44 | Antiproliferative activity against human PC3 cells expressing PCDNA after 72 hrs... | 23735281 |
| Prostaglandin G/H synthase 1 | IC50 | = | 57000.0 | nM | 4.24 | Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in hu... | 12643942 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23735281 | 10.1016/j.ejmech.2013.04.062 | PC-3 | 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 | 2 |
| 12643942 | 10.1016/s0960-894x(03)00046-5 | Rattus norvegicus | 1 |
| 23735281 | 10.1016/j.ejmech.2013.04.062 | Prostaglandin G/H synthase 1 | 1 |
| 23735281 | 10.1016/j.ejmech.2013.04.062 | Prostaglandin G/H synthase 2 | 1 |
| 23735281 | 10.1016/j.ejmech.2013.04.062 | DU-145 | 1 |
Data from ChEMBL 36 via Core Engine