Compound Detail
CHEMBL3416051
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Basic Information
| ChEMBL ID | CHEMBL3416051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQRGDUIVPQUHPV-XQKZEKTMSA-N |
| Parent Compound | CHEMBL3546894 |
| Active Moiety | CHEMBL3546894 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
255.7
MW (Da)
3.26
ALogP
2
HBA
1
HBD
35.2
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.88
IC50 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | EC50 | 6.88 | 6.88 | 133.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | EC50 | 5.77 | 5.77 | 1688.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.4 | 5.4 | 3980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | EC50 | = | 133.0 | nM | 6.88 | Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as ... | 25633969 |
| 5-hydroxytryptamine receptor 2B | EC50 | = | 1688.0 | nM | 5.77 | Agonist activity at human 5-HT2B receptor expressed in HEK293 cells assessed as ... | 25633969 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3980.0 | nM | 5.4 | Inhibition of human ERG channel expressed in CHO cells by patch clamp method | 25633969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25633969 | 10.1021/jm5019274 | Salmonella typhimurium | 8 |
| 25633969 | 10.1021/jm5019274 | ADMET | 3 |
| 25633969 | 10.1021/jm5019274 | Nucleic Acid | 2 |
| 25633969 | 10.1021/jm5019274 | Brain | 2 |
| 25633969 | 10.1021/jm5019274 | Plasma | 2 |
| 25633969 | 10.1021/jm5019274 | 5-hydroxytryptamine receptor 2B | 2 |
| 25633969 | 10.1021/jm5019274 | 5-hydroxytryptamine receptor 2C | 2 |
| 25633969 | 10.1021/jm5019274 | Molecular identity unknown | 1 |
| 25633969 | 10.1021/jm5019274 | Mus musculus | 1 |
| 25633969 | 10.1021/jm5019274 | 5-hydroxytryptamine receptor 2A | 1 |
| 25633969 | 10.1021/jm5019274 | Liver microsome | 1 |
| 25633969 | 10.1021/jm5019274 | Liver | 1 |
| 25633969 | 10.1021/jm5019274 | Cytochrome P450 3A | 1 |
| 25633969 | 10.1021/jm5019274 | Cytochrome P450 2D6 | 1 |
| 25633969 | 10.1021/jm5019274 | Cytochrome P450 2C9 | 1 |
| 25633969 | 10.1021/jm5019274 | Cytochrome P450 2C19 | 1 |
| 25633969 | 10.1021/jm5019274 | Cytochrome P450 2B6 | 1 |
| 25633969 | 10.1021/jm5019274 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine