Compound Detail
CHEMBL65274
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Basic Information
| ChEMBL ID | CHEMBL65274 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMXHWDJFMZJHSQ-MRXNPFEDSA-N |
4
Targets
4
Activities
1
Assay Types
8
PK Parameters
4
Publications
0
Known Names
Molecular Properties
312.5
MW (Da)
4.35
ALogP
2
HBA
1
HBD
36.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL3737 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.42 | 6.42 | 382.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 431.0 | pM hr-1 g-1 | - |
| AUC | 848.0 | pM hr-1 g-1 | - |
| Cmax | 712.0 | nM | - |
| Cmax | 108.0 | nM | - |
| F | 46.0 | % | Rattus norvegicus |
| T1/2 | 1.5 | hr | - |
| Tmax | 0.03333 | hr | - |
| Tmax | 2.5 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.2 | nM | 9.7 | In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-O... | 8340910 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.4 | nM | 8.85 | In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH... | 8340910 |
| D(2) dopamine receptor | Ki | = | 17.0 | nM | 7.77 | In vitro binding affinity against dopamine receptor D2 using [3H]raclopride as r... | 8340910 |
| D(2) dopamine receptor | Ki | = | 382.0 | nM | 6.42 | Displacement of [3H]spiperone from dopamine receptor D2 | 8340910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8340910 | 10.1021/jm00067a002 | Rattus norvegicus | 13 |
| 8340910 | 10.1021/jm00067a002 | ADMET | 9 |
| 8340910 | 10.1021/jm00067a002 | D(2) dopamine receptor | 2 |
| 8340910 | 10.1021/jm00067a002 | 5-hydroxytryptamine receptor 1A | 2 |
Data from ChEMBL 36 via Core Engine