Compound Detail
CHEMBL3895972
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Basic Information
| ChEMBL ID | CHEMBL3895972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONAWUUDVLOPFDC-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
250.8
MW (Da)
2.70
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.2
EC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.1 | 6.1 | 794.3 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.7 | 5.7 | 1995.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B | Ki | = | 6.31 | nM | 8.2 | Displacement of [125I]DOI from recombinant human 5-HT2B receptor expressed in HE... | 27864071 |
| 5-hydroxytryptamine receptor 2B | EC50 | = | 100.0 | nM | 7.0 | Agonist activity at 5-HT2B receptor (unknown origin) expressed in HEK293 cells a... | 27864071 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 794.33 | nM | 6.1 | Displacement of [125I]DOI from recombinant human 5-HT2C receptor expressed in HE... | 27864071 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 1995.26 | nM | 5.7 | Displacement of [125I]DOI from recombinant human 5-HT2A receptor expressed in HE... | 27864071 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27864071 | 10.1016/j.bmcl.2016.11.016 | 5-hydroxytryptamine receptor 2B | 3 |
| 27864071 | 10.1016/j.bmcl.2016.11.016 | 5-hydroxytryptamine receptor 2C | 2 |
| 27864071 | 10.1016/j.bmcl.2016.11.016 | 5-hydroxytryptamine receptor 2A | 2 |
Data from ChEMBL 36 via Core Engine