Compound Detail
CHEMBL2021539
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Basic Information
| ChEMBL ID | CHEMBL2021539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVTJSHGCLHKRMV-BTQNPOSSSA-N |
| Parent Compound | CHEMBL2027935 |
| Active Moiety | CHEMBL2027935 |
4
Targets
6
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
335.4
MW (Da)
2.98
ALogP
3
HBA
1
HBD
46.2
PSA (Ų)
0.90
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL3737 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.17 | 7.515 | 6.7 | 2 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.16 | 6.835 | 69.0 | 2 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.28 | 6.28 | 524.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 75.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 7.6 | % | Rattus norvegicus |
| T1/2 | 2.167 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.3 | nM | 8.89 | In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by using [3H]-... | 7731017 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 6.7 | nM | 8.17 | In vitro binding affinity towards 5-hydroxytryptamine 1D receptor alpha by using... | 7731017 |
| D(2) dopamine receptor | Ki | = | 69.0 | nM | 7.16 | In vitro binding affinity towards Dopamine receptor D2 by using [3H]U-86170 as r... | 7731017 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 138.0 | nM | 6.86 | In vitro binding affinity towards 5-hydroxytryptamine 1D receptor beta by using ... | 7731017 |
| D(2) dopamine receptor | Ki | = | 311.0 | nM | 6.51 | In vitro binding affinity towards Dopamine receptor D2 by using [3H]spiperone as... | 7731017 |
| D(3) dopamine receptor | Ki | = | 524.0 | nM | 6.28 | In vitro binding affinity towards Dopamine receptor D3 by using [3H]spiperone as... | 7731017 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7731017 | 10.1021/jm00008a010 | Rattus norvegicus | 19 |
| 7731017 | 10.1021/jm00008a010 | D(2) dopamine receptor | 2 |
| 7731017 | 10.1021/jm00008a010 | 5-hydroxytryptamine receptor 1D | 2 |
| 7731017 | 10.1021/jm00008a010 | D(3) dopamine receptor | 1 |
| 7731017 | 10.1021/jm00008a010 | 5-hydroxytryptamine receptor 1A | 1 |
| 7731017 | 10.1021/jm00008a010 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine