Compound Detail
CHEMBL4290032
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Basic Information
| ChEMBL ID | CHEMBL4290032 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQDCRICKOKBJEN-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
524.8
MW (Da)
5.67
ALogP
7
HBA
0
HBD
65.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.28 | 5.28 | 5270.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.28 | 5.28 | 5210.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 5.25 | 5.25 | 5630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of recombinant human COX2 assessed as reduction in PGF2alpha producti... | 29289887 |
| Prostaglandin G/H synthase 1 | IC50 | = | 5270.0 | nM | 5.28 | Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using ara... | 29289887 |
| Unchecked | IC50 | = | 5210.0 | nM | 5.28 | Inhibition of soybean 15-LOX using linoleic acid as substrate by colorimetric me... | 29289887 |
| THP-1 | IC50 | = | 5630.0 | nM | 5.25 | Inhibition of PMA-induced human THP1 monocytes differentiation in to macrophages... | 29289887 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29289887 | 10.1016/j.ejmech.2017.12.065 | Rattus norvegicus | 8 |
| 29289887 | 10.1016/j.ejmech.2017.12.065 | Unchecked | 2 |
| 29289887 | 10.1016/j.ejmech.2017.12.065 | THP-1 | 2 |
| 29289887 | 10.1016/j.ejmech.2017.12.065 | Prostaglandin G/H synthase 1 | 1 |
| 29289887 | 10.1016/j.ejmech.2017.12.065 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine