Compound Detail
CHEMBL1774532
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL1774532 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSQTYZHHBNDDMS-UHFFFAOYSA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
3.73
ALogP
6
HBA
1
HBD
67.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.86
IC50 2 meas. best 6.11
EC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 7.86 | 7.86 | 13.9 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.14 | 7.14 | 73.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.56 | 6.56 | 274.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 6.11 | 6.01 | 780.0 | 2 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 13.9 | nM | 7.86 | Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 ... | 21495689 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 73.0 | nM | 7.14 | Displacement of [3H]8-OH-DPAT from 5HT1A receptor | 21495689 |
| D(2) dopamine receptor | Ki | = | 274.0 | nM | 6.56 | Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293... | 21495689 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 600.0 | nM | 6.22 | Agonist activity at 5HT1A receptor assessed as stimulation of [35S]GTPgammaS bin... | 21495689 |
| D(3) dopamine receptor | IC50 | = | 780.0 | nM | 6.11 | Antagonist activity at human dopamine D3 receptor expressed in CHOp cells assess... | 21495689 |
| D(3) dopamine receptor | IC50 | = | 1240.0 | nM | 5.91 | Antagonist activity at human dopamine D3 receptor expressed in CHO-K1 cells asse... | 21495689 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 3000.0 | nM | 5.52 | Displacement of [125I]DOI from 5HT2A receptor | 21495689 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21495689 | 10.1021/jm200288r | D(3) dopamine receptor | 3 |
| 21495689 | 10.1021/jm200288r | 5-hydroxytryptamine receptor 1A | 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 |
Data from ChEMBL 36 via Core Engine