Compound Detail
CHEMBL395542
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Basic Information
| ChEMBL ID | CHEMBL395542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOLOVQBSCAXCKD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
468.3
MW (Da)
6.36
ALogP
3
HBA
1
HBD
59.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | IC50 | 8.5 | 8.5 | 3.2 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | - | - | Rattus norvegicus |
| t1/2 | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP1 subtype | IC50 | = | 3.162 | nM | 8.5 | Inhibition of human EP1 receptor | 17084082 |
| Cytochrome P450 2C9 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of human CYP2C9 | 17084082 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17084082 | 10.1016/j.bmcl.2006.10.041 | Rattus norvegicus | 3 |
| 17084082 | 10.1016/j.bmcl.2006.10.041 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 17084082 | 10.1016/j.bmcl.2006.10.041 | Liver microsomes | 1 |
| 17084082 | 10.1016/j.bmcl.2006.10.041 | Cytochrome P450 2C9 | 1 |
| 17084082 | 10.1016/j.bmcl.2006.10.041 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine