Compound Detail
CHEMBL596515
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL596515 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWLZOZCKKUEBQR-MDZDMXLPSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
4.80
ALogP
4
HBA
1
HBD
64.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Ki 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL2489 | Ki | 5.66 | 5.66 | 2200.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 16.0 | nM | 7.8 | Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells by liqui... | 19700331 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 50.0 | nM | 7.3 | Antagonist activity at mouse EP3alpha receptor expressed in CHo cells assessed a... | 19700331 |
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 2200.0 | nM | 5.66 | Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells by liqui... | 19700331 |
| Cytochrome P450 2D6 | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of CYP2D6 | 19700331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19700331 | 10.1016/j.bmc.2009.08.007 | Prostaglandin E2 receptor EP3 subtype | 2 |
| 19700331 | 10.1016/j.bmc.2009.08.007 | Cytochrome P450 2D6 | 1 |
| 19700331 | 10.1016/j.bmc.2009.08.007 | Prostaglandin E2 receptor EP4 subtype | 1 |
| 19700331 | 10.1016/j.bmc.2009.08.007 | Cytochrome P450 1A2 | 1 |
| 19700331 | 10.1016/j.bmc.2009.08.007 | Cytochrome P450 2C9 | 1 |
| 19700331 | 10.1016/j.bmc.2009.08.007 | Cytochrome P450 2C19 | 1 |
| 19700331 | 10.1016/j.bmc.2009.08.007 | Cytochrome P450 3A4 | 1 |
| 19700331 | 10.1016/j.bmc.2009.08.007 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 19700331 | 10.1016/j.bmc.2009.08.007 | Prostaglandin E2 receptor EP2 subtype | 1 |
Data from ChEMBL 36 via Core Engine