Compound Detail
CHEMBL1774384
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Basic Information
| ChEMBL ID | CHEMBL1774384 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUYVMDDLFWXUHZ-UHFFFAOYSA-N |
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
501.4
MW (Da)
5.34
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.45
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.21
EC50 1 meas. best 5.97
IC50 1 meas. best 6.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 8.21 | 8.21 | 6.2 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.01 | 7.01 | 98.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.8 | 6.8 | 159.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 6.59 | 6.59 | 256.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.42 | 6.42 | 378.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 5.97 | 5.97 | 1080.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 5.51 | 5.51 | 3090.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 6.2 | nM | 8.21 | Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 ... | 21495689 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 98.0 | nM | 7.01 | Displacement of [125I]DOI from 5HT2A receptor | 21495689 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 159.0 | nM | 6.8 | Displacement of [3H]8-OH-DPAT from 5HT1A receptor | 21495689 |
| D(3) dopamine receptor | IC50 | = | 256.0 | nM | 6.59 | Antagonist activity at human dopamine D3 receptor expressed in CHOp cells assess... | 21495689 |
| D(2) dopamine receptor | Ki | = | 378.0 | nM | 6.42 | Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293... | 21495689 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 1080.0 | nM | 5.97 | Agonist activity at 5HT1A receptor assessed as stimulation of [35S]GTPgammaS bin... | 21495689 |
| D(4) dopamine receptor | Ki | = | 3090.0 | nM | 5.51 | Displacement of [125I]-IABN from human dopamine D4 receptor expressed in HEK293 ... | 21495689 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21495689 | 10.1021/jm200288r | 5-hydroxytryptamine receptor 1A | 3 |
| 21495689 | 10.1021/jm200288r | D(3) dopamine receptor | 3 |
| 21495689 | 10.1021/jm200288r | D(2) dopamine receptor | 2 |
| 21495689 | 10.1021/jm200288r | 5-hydroxytryptamine receptor 2A | 1 |
| 21495689 | 10.1021/jm200288r | D(4) dopamine receptor | 1 |
| 21495689 | 10.1021/jm200288r | Unchecked | 1 |
| 21495689 | 10.1021/jm200288r | Dopamine receptors; D3 & D4 | 1 |
Data from ChEMBL 36 via Core Engine