Compound Detail
CHEMBL213221
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Basic Information
| ChEMBL ID | CHEMBL213221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIKRNNCEAFBTLC-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
5
PK Parameters
12
Publications
0
Known Names
Molecular Properties
401.3
MW (Da)
4.28
ALogP
4
HBA
1
HBD
64.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.2
Ki 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | IC50 | 8.2 | 8.195 | 6.3 | 2 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | Ki | 7.82 | 7.82 | 15.1 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6524.49 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.5 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 0.6 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 5690.0 | nM | Rattus norvegicus |
| Tmax | 0.5 | 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 | = | 6.31 | nM | 8.2 | Displacement of [3H]PGE2 from EP1 receptor | 18262416 |
| Prostaglandin E2 receptor EP1 subtype | IC50 | = | 6.457 | nM | 8.19 | Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells | 16843659 |
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 15.14 | nM | 7.82 | Antagonist activity at EP1 receptor expressed in CHO-K1 cells assessed as inhibi... | 16843659 |
| Cytochrome P450 1A2 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of CYP450 1A2 | 16843659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16843659 | 10.1016/j.bmcl.2006.06.086 | Rattus norvegicus | 5 |
| 16843659 | 10.1016/j.bmcl.2006.06.086 | Prostaglandin E2 receptor EP1 subtype | 2 |
| 16843659 | 10.1016/j.bmcl.2006.06.086 | No relevant target | 2 |
| 16843659 | 10.1016/j.bmcl.2006.06.086 | Liver microsomes | 2 |
| 16843659 | 10.1016/j.bmcl.2006.06.086 | Prostaglandin E2 receptor EP2 subtype | 1 |
| 16843659 | 10.1016/j.bmcl.2006.06.086 | Cytochrome P450 1A2 | 1 |
| 16843659 | 10.1016/j.bmcl.2006.06.086 | Cytochrome P450 2C9 | 1 |
| 16843659 | 10.1016/j.bmcl.2006.06.086 | Cytochrome P450 2C19 | 1 |
| 16843659 | 10.1016/j.bmcl.2006.06.086 | Cytochrome P450 2D6 | 1 |
| 16843659 | 10.1016/j.bmcl.2006.06.086 | Cytochrome P450 3A4 | 1 |
| 18262416 | 10.1016/j.bmcl.2008.01.071 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 18262416 | 10.1016/j.bmcl.2008.01.071 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine