Compound Detail
CHEMBL146742
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Basic Information
| ChEMBL ID | CHEMBL146742 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLCRQHGZDKIAJY-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
354.5
MW (Da)
4.13
ALogP
5
HBA
0
HBD
51.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.8 | 7.3625 | 16.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 1000.0 | nM | Rattus norvegicus |
| Cmax | 1000.0 | 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 | = | 16.0 | nM | 7.8 | In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated ch... | - |
| Prostaglandin G/H synthase 2 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of human COX-2 transfected in CHO cells using arachidonic acid as sub... | 30396033 |
| Prostaglandin G/H synthase 2 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of human COX2 expressed in CHO cells assessed as reduction in arachid... | 32127262 |
| Prostaglandin G/H synthase 2 | IC50 | = | 900.0 | nM | 6.05 | In vivo ability to inhibit cyclooxygenase-2 enzyme in human whole blood was dete... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00580-X | Rattus norvegicus | 4 |
| - | 10.1016/S0960-894X(96)00581-1 | Rattus norvegicus | 2 |
| - | 10.1016/S0960-894X(96)00580-X | Prostaglandin G/H synthase 1 | 2 |
| - | 10.1016/S0960-894X(96)00580-X | Prostaglandin G/H synthase 2 | 2 |
| - | 10.1016/S0960-894X(96)00582-3 | Rattus norvegicus | 1 |
| 30396033 | 10.1016/j.ejmech.2018.10.054 | Prostaglandin G/H synthase 2 | 1 |
| 32127262 | 10.1016/j.bmc.2020.115403 | Prostaglandin G/H synthase 1 | 1 |
| 32127262 | 10.1016/j.bmc.2020.115403 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine