Compound Detail
CHEMBL1277312
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Basic Information
| ChEMBL ID | CHEMBL1277312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRGGYSVFJCBILG-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
7
PK Parameters
15
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
3.84
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL4701 | Ki | 7.85 | 7.85 | 14.1 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.5 | 7.5 | 31.6 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 7.5 | 7.5 | 31.6 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 7.47 | 7.47 | 33.9 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 7.3 | 7.3 | 50.1 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.1 | 6.1 | 794.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.5 | mL.min-1.g-1 | Homo sapiens |
| CL | 0.6 | mL.min-1.g-1 | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| Fu | 0.171 | - | Rattus norvegicus |
| Fu | 0.04 | - | Rattus norvegicus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Ki | = | 14.13 | nM | 7.85 | Displacement of [3H]pyrilamine from histamine H1 receptor in Sprague-Dawley rat ... | 20942472 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 31.62 | nM | 7.5 | Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by ... | 20942472 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 31.62 | nM | 7.5 | Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as i... | 20942472 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 33.88 | nM | 7.47 | Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat cortica... | 20942472 |
| Histamine H1 receptor | Ki | = | 50.12 | nM | 7.3 | Antagonist activity against human histamine H1 receptor expressed in CHO cells b... | 20942472 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 794.33 | nM | 6.1 | Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by ... | 20942472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20942472 | 10.1021/jm100856p | Rattus norvegicus | 19 |
| 20942472 | 10.1021/jm100856p | Liver microsomes | 2 |
| 20942472 | 10.1021/jm100856p | 5-hydroxytryptamine receptor 2A | 2 |
| 20942472 | 10.1021/jm100856p | Histamine H1 receptor | 2 |
| 20942472 | 10.1021/jm100856p | ADMET | 1 |
| 20942472 | 10.1021/jm100856p | Blood | 1 |
| 20942472 | 10.1021/jm100856p | Brain | 1 |
| 20942472 | 10.1021/jm100856p | Cytochrome P450 3A4 | 1 |
| 20942472 | 10.1021/jm100856p | Cytochrome P450 2D6 | 1 |
| 20942472 | 10.1021/jm100856p | Cytochrome P450 2C19 | 1 |
| 20942472 | 10.1021/jm100856p | Cytochrome P450 2C9 | 1 |
| 20942472 | 10.1021/jm100856p | Cytochrome P450 1A2 | 1 |
| 20942472 | 10.1021/jm100856p | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 20942472 | 10.1021/jm100856p | 5-hydroxytryptamine receptor 2C | 1 |
| 20942472 | 10.1021/jm100856p | 5-hydroxytryptamine receptor 2B | 1 |
Data from ChEMBL 36 via Core Engine