Compound Detail
CHEMBL117862
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Basic Information
| ChEMBL ID | CHEMBL117862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVZIBNGIENXYSE-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
380.8
MW (Da)
3.74
ALogP
5
HBA
0
HBD
61.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
EC50 1 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 8.4 | 7.42 | 4.0 | 3 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| Rattus norvegicus CHEMBL376 | EC50 | 4.62 | 4.62 | 24000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.2 | 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 | = | 4.0 | nM | 8.4 | In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) ... | 12877584 |
| Prostaglandin G/H synthase 2 | IC50 | = | 90.0 | nM | 7.05 | Activity of COX2 in human heparinized blood assessed as inhibition of LPS-induce... | 17335184 |
| Prostaglandin G/H synthase 2 | IC50 | = | 156.0 | nM | 6.81 | In vitro percent inhibition of Prostaglandin G/H synthase 2 (COX-2) in human who... | 12877584 |
| Prostaglandin G/H synthase 1 | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of COX1 in human whole blood assessed as TxB2 production after 1 hr | 17335184 |
| Rattus norvegicus | EC50 | = | 24000.0 | nM | 4.62 | Vasodilation of phenylephrine-induced contraction in Wistar rat aorta in the pre... | 17335184 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12877584 | 10.1021/jm030765s | Rattus norvegicus | 6 |
| 12877584 | 10.1021/jm030765s | Prostaglandin G/H synthase 2 | 4 |
| 12877584 | 10.1021/jm030765s | Prostaglandin G/H synthase 1 | 1 |
| 17335184 | 10.1021/jm0607247 | Prostaglandin G/H synthase 2 | 1 |
| 17335184 | 10.1021/jm0607247 | Prostaglandin G/H synthase 1 | 1 |
| 17335184 | 10.1021/jm0607247 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine