Compound Detail
CHEMBL3959570
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Basic Information
| ChEMBL ID | CHEMBL3959570 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNRMMTGPLBXKIO-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
284.4
MW (Da)
3.06
ALogP
3
HBA
1
HBD
15.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.1
Ki 3 meas. best 9.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 9.5 | 9.5 | 0.3 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | EC50 | 9.1 | 9.1 | 0.8 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 7.6 | 7.6 | 25.1 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.6 | 7.6 | 25.1 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | EC50 | 7.1 | 7.1 | 79.4 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | EC50 | 6.4 | 6.4 | 398.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | Ki | = | 0.3162 | nM | 9.5 | Displacement of [125I]DOI from recombinant human 5-HT2C receptor expressed in HE... | 27864071 |
| 5-hydroxytryptamine receptor 2C | EC50 | = | 0.7943 | nM | 9.1 | Agonist activity at unedited 5-HT2C receptor (unknown origin) expressed in HEK29... | 27864071 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 25.12 | nM | 7.6 | Displacement of [125I]DOI from recombinant human 5-HT2B receptor expressed in HE... | 27864071 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 25.12 | nM | 7.6 | Displacement of [125I]DOI from recombinant human 5-HT2A receptor expressed in HE... | 27864071 |
| 5-hydroxytryptamine receptor 2A | EC50 | = | 79.43 | nM | 7.1 | Agonist activity at 5-HT2A receptor (unknown origin) expressed in HEK293 cells a... | 27864071 |
| 5-hydroxytryptamine receptor 2B | EC50 | = | 398.11 | nM | 6.4 | Agonist activity at 5-HT2B receptor (unknown origin) expressed in HEK293 cells a... | 27864071 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27864071 | 10.1016/j.bmcl.2016.11.016 | 5-hydroxytryptamine receptor 2C | 3 |
| 27864071 | 10.1016/j.bmcl.2016.11.016 | 5-hydroxytryptamine receptor 2B | 3 |
| 27864071 | 10.1016/j.bmcl.2016.11.016 | 5-hydroxytryptamine receptor 2A | 3 |
Data from ChEMBL 36 via Core Engine