Compound Detail
CHEMBL1277679
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Basic Information
| ChEMBL ID | CHEMBL1277679 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYAJUPFWKMPDJJ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
391.5
MW (Da)
3.54
ALogP
3
HBA
2
HBD
60.8
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL231 | Ki | 7.3 | 7.3 | 50.1 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.9 | 6.9 | 125.9 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.6 | 6.6 | 251.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 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 2A | Ki | = | 100.0 | nM | 7.0 | Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as i... | 20942472 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 125.89 | nM | 6.9 | Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by ... | 20942472 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 251.19 | nM | 6.6 | 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 | 5-hydroxytryptamine receptor 2C | 1 |
| 20942472 | 10.1021/jm100856p | 5-hydroxytryptamine receptor 2B | 1 |
| 20942472 | 10.1021/jm100856p | 5-hydroxytryptamine receptor 2A | 1 |
| 20942472 | 10.1021/jm100856p | Histamine H1 receptor | 1 |
Data from ChEMBL 36 via Core Engine