Compound Detail
CHEMBL4867038
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Basic Information
| ChEMBL ID | CHEMBL4867038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDUXEEOWHQUOQA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
4.63
ALogP
5
HBA
1
HBD
76.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 6.29 | 6.29 | 511.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 32.2 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 49.0 | nM | 7.31 | Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as r... | 34279934 |
| Prostaglandin G/H synthase 1 | IC50 | = | 511.0 | nM | 6.29 | Inhibition of COX1 (unknown origin) expressed in HEK293 TRex cells assessed as r... | 34279934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34279934 | 10.1021/acs.jmedchem.1c00890 | ADMET | 4 |
| 34279934 | 10.1021/acs.jmedchem.1c00890 | Prostaglandin G/H synthase 2 | 1 |
| 34279934 | 10.1021/acs.jmedchem.1c00890 | Prostaglandin G/H synthase 1 | 1 |
| 34279934 | 10.1021/acs.jmedchem.1c00890 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine