Compound Detail
CHEMBL445809
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Basic Information
| ChEMBL ID | CHEMBL445809 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBJJVUGFHYOBAP-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
381.5
MW (Da)
5.25
ALogP
2
HBA
1
HBD
49.0
PSA (Ų)
0.53
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | IC50 | 8.62 | 7.27 | 2.4 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 25000.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 13106.85 | nM | Rattus norvegicus |
| F | 130.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B | IC50 | = | 2.4 | nM | 8.62 | Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhi... | 19307114 |
| 5-hydroxytryptamine receptor 2B | IC50 | = | 1200.0 | nM | 5.92 | Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhi... | 19307114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19307114 | 10.1016/j.bmcl.2009.02.126 | Rattus norvegicus | 4 |
| 19307114 | 10.1016/j.bmcl.2009.02.126 | 5-hydroxytryptamine receptor 2B | 3 |
| 19307114 | 10.1016/j.bmcl.2009.02.126 | Unchecked | 3 |
| 19307114 | 10.1016/j.bmcl.2009.02.126 | ADMET | 1 |
| 19307114 | 10.1016/j.bmcl.2009.02.126 | 5-hydroxytryptamine receptor 2A | 1 |
| 19307114 | 10.1016/j.bmcl.2009.02.126 | No relevant target | 1 |
| 19307114 | 10.1016/j.bmcl.2009.02.126 | 5-hydroxytryptamine receptor 2C | 1 |
| 30108996 | 10.1039/C8MD00204E | 5-hydroxytryptamine receptor 2B | 1 |
Data from ChEMBL 36 via Core Engine