Compound Detail
CHEMBL377649
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Basic Information
| ChEMBL ID | CHEMBL377649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYWHETDHKQSQJT-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
462.3
MW (Da)
6.49
ALogP
3
HBA
1
HBD
51.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | IC50 | 8.1 | 8.1 | 7.9 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.1 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 1.8 | mL.min-1.g-1 | Homo sapiens |
| CL | 41.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 41.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.3 | hr | Rattus norvegicus |
| T1/2 | 0.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP1 subtype | IC50 | = | 7.943 | nM | 8.1 | Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells | 16503138 |
| Prostaglandin E2 receptor EP1 subtype | IC50 | = | 7.943 | nM | 8.1 | Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells | 16697196 |
| Cytochrome P450 2C9 | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of CYP450 2C9 | 16503138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16503138 | 10.1016/j.bmcl.2006.02.014 | Rattus norvegicus | 3 |
| 16697196 | 10.1016/j.bmcl.2006.04.073 | Rattus norvegicus | 3 |
| 16503138 | 10.1016/j.bmcl.2006.02.014 | Prostaglandin E2 receptor EP1 subtype | 2 |
| 16503138 | 10.1016/j.bmcl.2006.02.014 | Liver microsomes | 2 |
| 16503138 | 10.1016/j.bmcl.2006.02.014 | Cytochrome P450 2C9 | 1 |
| 16697196 | 10.1016/j.bmcl.2006.04.073 | Prostaglandin E2 receptor EP1 subtype | 1 |
Data from ChEMBL 36 via Core Engine