Compound Detail
CHEMBL2037290
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Cc1cccc2oc(-c3cccc(C[C@H](O)/C=C/[C@H]4CCC(=O)N4CCSc4nc(C(=O)O)cs4)c3)nc12
Basic Information
| ChEMBL ID | CHEMBL2037290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBKVVYLADFVUQO-BPFVEMAFSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
5.20
ALogP
8
HBA
2
HBD
116.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.68
EC50 2 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype CHEMBL2489 | Ki | 9.68 | 9.68 | 0.2 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL2488 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL4086 | EC50 | 7.55 | 7.55 | 28.0 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL2181 | Ki | 5.11 | 5.11 | 7700.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL4909 | EC50 | 5.07 | 5.07 | 8500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 0.21 | nM | 9.68 | Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60... | 22546206 |
| Prostaglandin E2 receptor EP2 subtype | Ki | = | 22.0 | nM | 7.66 | Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60... | 22546206 |
| Prostaglandin E2 receptor EP4 subtype | EC50 | = | 28.0 | nM | 7.55 | Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP pro... | 22546206 |
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 7700.0 | nM | 5.11 | Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20... | 22546206 |
| Prostaglandin E2 receptor EP2 subtype | EC50 | = | 8500.0 | nM | 5.07 | Agonist activity at rat EP2 receptor expressed in CHO cells assessed as cAMP pro... | 22546206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22546206 | 10.1016/j.bmc.2012.04.008 | Prostaglandin E2 receptor EP2 subtype | 2 |
| 22546206 | 10.1016/j.bmc.2012.04.008 | Prostaglandin E2 receptor EP4 subtype | 2 |
| 22546206 | 10.1016/j.bmc.2012.04.008 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 22546206 | 10.1016/j.bmc.2012.04.008 | Prostaglandin E2 receptor EP3 subtype | 1 |
Data from ChEMBL 36 via Core Engine