Compound Detail
CHEMBL595632
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Basic Information
| ChEMBL ID | CHEMBL595632 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAXFMLZOUPMNQW-ZHACJKMWSA-N |
6
Targets
7
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
Ki 4 meas. best 7.92
IC50 3 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL2489 | Ki | 6.17 | 6.17 | 670.0 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL2181 | Ki | 5.54 | 5.54 | 2900.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL2488 | Ki | 5.48 | 5.48 | 3300.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.89 | 4.89 | 12800.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 12.0 | nM | 7.92 | Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells by liqui... | 19700331 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 73.0 | nM | 7.14 | Antagonist activity at mouse EP3alpha receptor expressed in CHo cells assessed a... | 19700331 |
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 670.0 | nM | 6.17 | Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells by liqui... | 19700331 |
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 2900.0 | nM | 5.54 | Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells by liqui... | 19700331 |
| Prostaglandin E2 receptor EP2 subtype | Ki | = | 3300.0 | nM | 5.48 | Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells by liqui... | 19700331 |
| Cytochrome P450 2C9 | IC50 | = | 12800.0 | nM | 4.89 | Inhibition of CYP2C9 | 19700331 |
| Cytochrome P450 2C19 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of CYP2C19 | 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 2C9 | 1 |
| 19700331 | 10.1016/j.bmc.2009.08.007 | Cytochrome P450 2C19 | 1 |
| 19700331 | 10.1016/j.bmc.2009.08.007 | Prostaglandin E2 receptor EP4 subtype | 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 |
| 19700331 | 10.1016/j.bmc.2009.08.007 | Cytochrome P450 1A2 | 1 |
| 19700331 | 10.1016/j.bmc.2009.08.007 | Cytochrome P450 2D6 | 1 |
| 19700331 | 10.1016/j.bmc.2009.08.007 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine