Compound Detail
CHEMBL4799863
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Basic Information
| ChEMBL ID | CHEMBL4799863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDTLNOOYTVGUDL-ZWOKBUDYSA-N |
5
Targets
5
Activities
2
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
392.0
MW (Da)
4.52
ALogP
2
HBA
1
HBD
35.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.3
IC50 1 meas. best 5.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 8.23 | 8.23 | 5.9 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.84 | 7.84 | 14.5 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.59 | 7.59 | 25.6 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.91 | 5.91 | 1230.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 36.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 42.4 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.12 | hr | Rattus norvegicus |
| T1/2 | 0.545 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.5 | nM | 9.3 | Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expresse... | 33189775 |
| D(2) dopamine receptor | Ki | = | 5.9 | nM | 8.23 | Displacement of [3H]-spiperone from recombinant human D2L receptor expressed in ... | 33189775 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 14.5 | nM | 7.84 | Displacement of [3H]OH-DPAT from recombinant human 5-HT1A receptor expressed in ... | 33189775 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 25.6 | nM | 7.59 | Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed ... | 33189775 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1230.0 | nM | 5.91 | Inhibition of human ERG by Qpatch method | 33189775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33189775 | 10.1016/j.bmcl.2020.127681 | ADMET | 4 |
| 33189775 | 10.1016/j.bmcl.2020.127681 | Rattus norvegicus | 1 |
| 33189775 | 10.1016/j.bmcl.2020.127681 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 33189775 | 10.1016/j.bmcl.2020.127681 | 5-hydroxytryptamine receptor 2A | 1 |
| 33189775 | 10.1016/j.bmcl.2020.127681 | 5-hydroxytryptamine receptor 1A | 1 |
| 33189775 | 10.1016/j.bmcl.2020.127681 | D(3) dopamine receptor | 1 |
| 33189775 | 10.1016/j.bmcl.2020.127681 | D(2) dopamine receptor | 1 |
| 33189775 | 10.1016/j.bmcl.2020.127681 | Histamine H1 receptor | 1 |
| 33189775 | 10.1016/j.bmcl.2020.127681 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine