Compound Detail
CHEMBL1774537
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Basic Information
| ChEMBL ID | CHEMBL1774537 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTBCNDPVHSBZNR-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
512.5
MW (Da)
5.84
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.34
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.59
IC50 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.37 | 5.37 | 4260.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.32 | 5.32 | 4800.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 2.6 | nM | 8.59 | Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 ... | 21495689 |
| D(3) dopamine receptor | IC50 | = | 800.0 | nM | 6.1 | Antagonist activity at human dopamine D3 receptor expressed in CHOp cells assess... | 21495689 |
| D(2) dopamine receptor | Ki | = | 4260.0 | nM | 5.37 | Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293... | 21495689 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 4800.0 | nM | 5.32 | Displacement of [125I]DOI from 5HT2A receptor | 21495689 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 6000.0 | nM | 5.22 | Displacement of [3H]8-OH-DPAT from 5HT1A 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 | 2 |
| 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