Compound Detail
CHEMBL221113
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Basic Information
| ChEMBL ID | CHEMBL221113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZBGLEQDAYJKBP-NSHDSACASA-N |
4
Targets
7
Activities
3
Assay Types
8
PK Parameters
11
Publications
0
Known Names
Molecular Properties
284.3
MW (Da)
2.37
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.8
Ki 3 meas. best 7.7
IC50 1 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | EC50 | 7.8 | 7.8 | 16.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.82 | 6.82 | 153.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.37 | 6.37 | 431.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | EC50 | 5.93 | 5.93 | 1170.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | EC50 | 5.31 | 5.31 | 4926.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3127.08 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 37.4 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 4050.0 | nM | Rattus norvegicus |
| F | 77.0 | % | Rattus norvegicus |
| Fu | 0.17 | - | Homo sapiens |
| Fu | 0.17 | - | Rattus norvegicus |
| T1/2 | 1.6 | hr | Rattus norvegicus |
| Tmax | 0.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | EC50 | = | 16.0 | nM | 7.8 | Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intr... | 17315987 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 20.0 | nM | 7.7 | Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cell... | 17315987 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 153.0 | nM | 6.82 | Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells | 17315987 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 431.0 | nM | 6.37 | Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cell... | 17315987 |
| 5-hydroxytryptamine receptor 2A | EC50 | = | 1170.0 | nM | 5.93 | Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intr... | 17315987 |
| 5-hydroxytryptamine receptor 2B | EC50 | = | 4926.0 | nM | 5.31 | Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intr... | 17315987 |
| Cytochrome P450 3A4 | IC50 | = | 8700.0 | nM | 5.06 | Inhibition of cytochrome P450 3A4 | 17315987 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17315987 | 10.1021/jm0612968 | Rattus norvegicus | 16 |
| 17315987 | 10.1021/jm0612968 | 5-hydroxytryptamine receptor 2C | 3 |
| 17315987 | 10.1021/jm0612968 | 5-hydroxytryptamine receptor 2B | 3 |
| 17315987 | 10.1021/jm0612968 | 5-hydroxytryptamine receptor 2A | 2 |
| 17315987 | 10.1021/jm0612968 | Serum | 2 |
| 17315987 | 10.1021/jm0612968 | Serotonin receptor (2b and 2c) | 1 |
| 17315987 | 10.1021/jm0612968 | Serotonin 2 receptors; 5-HT2a & 5-HT2c | 1 |
| 17315987 | 10.1021/jm0612968 | Caco-2 | 1 |
| 17315987 | 10.1021/jm0612968 | Plasma | 1 |
| 17315987 | 10.1021/jm0612968 | Cytochrome P450 3A4 | 1 |
| 17315987 | 10.1021/jm0612968 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine