Compound Detail
CHEMBL1945285
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Basic Information
| ChEMBL ID | CHEMBL1945285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHYPLXHTNFTLQW-LBPRGKRZSA-N |
3
Targets
3
Activities
1
Assay Types
15
PK Parameters
7
Publications
0
Known Names
Molecular Properties
224.3
MW (Da)
3.02
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 8.91 | 8.91 | 1.2 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 23287.97 | ng.hr.mL-1 | Mus musculus |
| AUC | 23345.61 | ng.hr.mL-1 | Mus musculus |
| AUC | 50159.54 | ng.hr.mL-1 | Mus musculus |
| AUC | 50205.11 | ng.hr.mL-1 | Mus musculus |
| CL | 3.5 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 141035.36 | nM | Mus musculus |
| Cmax | 187764.75 | nM | Mus musculus |
| F | 107.53 | % | Mus musculus |
| MRT | 0.83 | hr | Mus musculus |
| MRT | 0.95 | hr | Mus musculus |
| T1/2 | 0.88 | hr | Mus musculus |
| T1/2 | 0.75 | hr | Mus musculus |
| Tmax | 0.08 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
| Vd | 0.27 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 1.23 | nM | 8.91 | Inhibition of COX1 in human HEL 92.1.7 cells assessed as thromboxane B2 producti... | 21602044 |
| Prostaglandin G/H synthase 1 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of ovine COX1 by EIA | 21602044 |
| Prostaglandin G/H synthase 2 | IC50 | = | 530.0 | nM | 6.28 | Inhibition of COX2 in LPS-stimulated and PMA-treated human U937 cells assessed a... | 21602044 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21602044 | 10.1016/j.bmcl.2011.04.114 | Mus musculus | 16 |
| 21602044 | 10.1016/j.bmcl.2011.04.114 | Plasma | 16 |
| 21602044 | 10.1016/j.bmcl.2011.04.114 | Nucleic Acid | 13 |
| 21602044 | 10.1016/j.bmcl.2011.04.114 | Brain | 11 |
| 21602044 | 10.1016/j.bmcl.2011.04.114 | Prostaglandin G/H synthase 1 | 4 |
| 21602044 | 10.1016/j.bmcl.2011.04.114 | Rattus norvegicus | 4 |
| 21602044 | 10.1016/j.bmcl.2011.04.114 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine