Compound Detail
CHEMBL241970
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Basic Information
| ChEMBL ID | CHEMBL241970 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXPBYVGXCVDFLZ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
380.4
MW (Da)
4.27
ALogP
4
HBA
0
HBD
52.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.89
EC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 17.38 | 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 | = | 130.0 | nM | 6.89 | Inhibition of human recombinant COX-2 by enzyme immunoassay | 24650702 |
| Cytochrome P450 2C9 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of recombinant CYP2C9 by fluorescence inhibition assay | 17915853 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24650702 | 10.1016/j.bmc.2014.02.032 | ADMET | 2 |
| 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 |
| 24650702 | 10.1016/j.bmc.2014.02.032 | Prostaglandin G/H synthase 1 | 1 |
| 24650702 | 10.1016/j.bmc.2014.02.032 | Prostaglandin G/H synthase 2 | 1 |
| 24650702 | 10.1016/j.bmc.2014.02.032 | Unchecked | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine