Compound Detail
CHEMBL285831
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Basic Information
| ChEMBL ID | CHEMBL285831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVNKXAKWCCJBOO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
435.4
MW (Da)
4.22
ALogP
4
HBA
1
HBD
78.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.08 | 5.08 | 8230.0 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 18.2 | uL.min-1.(10^6cells)-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 8230.0 | nM | 5.08 | Inhibitory concentration against human prostaglandin G/H synthase 2 at 25 degree... | 11814774 |
| Prostaglandin G/H synthase 2 | IC50 | = | 8230.0 | nM | 5.08 | In vitro inhibitory concentration required to block human recombinant prostaglan... | 9135032 |
| Cytochrome P450 2C9 | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of recombinant CYP2C9 by fluorescence inhibition assay | 17915853 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11814774 | 10.1016/s0960-894x(01)00825-3 | Prostaglandin G/H synthase 2 | 1 |
| 9135032 | 10.1021/jm960803q | Prostaglandin G/H synthase 1 | 1 |
| 9135032 | 10.1021/jm960803q | Prostaglandin G/H synthase 2 | 1 |
| 17696334 | 10.1021/jm0705096 | Prostaglandin G/H synthase 2 | 1 |
| 17696334 | 10.1021/jm0705096 | Prostaglandin G/H synthase 1 | 1 |
| 17696334 | 10.1021/jm0705096 | Cytochrome P450 2C9 | 1 |
| 17915853 | 10.1021/jm070745g | Cytochrome P450 2C9 | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine