Compound Detail
CHEMBL4742882
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Basic Information
| ChEMBL ID | CHEMBL4742882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOZXHFMUDIUESR-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4802403 |
| Active Moiety | CHEMBL4802403 |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
298.8
MW (Da)
3.76
ALogP
2
HBA
3
HBD
48.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | EC50 | 7.03 | 7.03 | 93.3 | 2 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | EC50 | 6.98 | 6.98 | 104.7 | 2 |
| Plasmodium falciparum CHEMBL364 | EC50 | 5.35 | 5.35 | 4450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | EC50 | = | 93.8 | nM | 7.03 | Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 ce... | 35450369 |
| 5-hydroxytryptamine receptor 2A | EC50 | = | 93.33 | nM | 7.03 | Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 ce... | 35450369 |
| 5-hydroxytryptamine receptor 2C | EC50 | = | 105.0 | nM | 6.98 | Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 ce... | 35450369 |
| 5-hydroxytryptamine receptor 2C | EC50 | = | 104.71 | nM | 6.98 | Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 ce... | 35450369 |
| Plasmodium falciparum | EC50 | = | 4450.0 | nM | 5.35 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in... | 32822760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35450369 | 10.1021/acsmedchemlett.1c00694 | 5-hydroxytryptamine receptor 2A | 3 |
| 35450369 | 10.1021/acsmedchemlett.1c00694 | 5-hydroxytryptamine receptor 2C | 3 |
| 32822760 | 10.1016/j.bmcl.2020.127502 | ADMET | 1 |
| 32822760 | 10.1016/j.bmcl.2020.127502 | BJ | 1 |
| 32822760 | 10.1016/j.bmcl.2020.127502 | Plasmodium falciparum | 1 |
| 35450369 | 10.1021/acsmedchemlett.1c00694 | Serotonin 2 receptors; 5-HT2a & 5-HT2c | 1 |
Data from ChEMBL 36 via Core Engine