Compound Detail
CHEMBL467720
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Basic Information
| ChEMBL ID | CHEMBL467720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUJZQCGWEZDSTR-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1207976 |
| Active Moiety | CHEMBL1207976 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
422.7
MW (Da)
5.91
ALogP
3
HBA
1
HBD
59.4
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Ki 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | Ki | 7.6 | 7.6 | 25.1 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP1 subtype | IC50 | = | 10.0 | nM | 8.0 | Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO cells | 19332369 |
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 25.12 | nM | 7.6 | Antagonist activity at human recombinant EP1 receptor expressed in CHO cells ass... | 19332369 |
| Cytochrome P450 2C9 | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of human CYP2C9 | 19332369 |
| Cytochrome P450 1A2 | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of human CYP1A2 | 19332369 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19332369 | 10.1016/j.bmcl.2009.02.112 | Prostaglandin E2 receptor EP1 subtype | 2 |
| 19332369 | 10.1016/j.bmcl.2009.02.112 | Liver microsomes | 2 |
| 19332369 | 10.1016/j.bmcl.2009.02.112 | No relevant target | 1 |
| 19332369 | 10.1016/j.bmcl.2009.02.112 | Cytochrome P450 1A2 | 1 |
| 19332369 | 10.1016/j.bmcl.2009.02.112 | Cytochrome P450 2C19 | 1 |
| 19332369 | 10.1016/j.bmcl.2009.02.112 | Cytochrome P450 2C9 | 1 |
| 19332369 | 10.1016/j.bmcl.2009.02.112 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine