Compound Detail
CHEMBL1290715
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Basic Information
| ChEMBL ID | CHEMBL1290715 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDWKRMGZWDOVJB-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
3.75
ALogP
4
HBA
1
HBD
52.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 9.9 | 9.9 | 0.1 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 9.2 | 9.2 | 0.6 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.7 | 6.7 | 199.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 0.1259 | nM | 9.9 | Antagonist activity at human 5-HT1D receptor expressed in CHO cells assessed as ... | 20951584 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.631 | nM | 9.2 | Antagonist activity at human 5-HT1A receptor expressed in HEK293 cells assessed ... | 20951584 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 1.995 | nM | 8.7 | Antagonist activity at human 5-HT1B receptor expressed in CHO cells assessed as ... | 20951584 |
| Sodium-dependent serotonin transporter | Ki | = | 199.53 | nM | 6.7 | Displacement of [3H]-citalopram in human SERT expressed in LLCPK cells by filtra... | 20951584 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20951584 | 10.1016/j.bmcl.2010.09.085 | 5-hydroxytryptamine receptor 1A | 2 |
| 20951584 | 10.1016/j.bmcl.2010.09.085 | 5-hydroxytryptamine receptor 1B | 2 |
| 20951584 | 10.1016/j.bmcl.2010.09.085 | 5-hydroxytryptamine receptor 1D | 2 |
| 20951584 | 10.1016/j.bmcl.2010.09.085 | Sodium-dependent serotonin transporter | 1 |
| 20951584 | 10.1016/j.bmcl.2010.09.085 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine