Compound Detail
CHEMBL4439795
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Basic Information
| ChEMBL ID | CHEMBL4439795 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDKDFHUUMWFASM-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
462.0
MW (Da)
3.87
ALogP
5
HBA
0
HBD
60.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 7.14 | 7.14 | 72.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.08 | 7.08 | 84.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.52 | 6.52 | 299.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 6.31 | 6.31 | 487.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 28.0 | nM | 7.55 | Displacement of [3H]raclopride from full length human cloned D2L receptor expres... | 31547945 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 72.0 | nM | 7.14 | Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells | 33839253 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 84.0 | nM | 7.08 | Displacement of [3H]-8-OH-DPAT from full length human cloned 5HT1A receptor expr... | 31547945 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 299.0 | nM | 6.52 | Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO cells | 33839253 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 487.0 | nM | 6.31 | Displacement of [3H]-5CT from human 5-HT7R expressed in human HEK293 cells | 33839253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31547945 | 10.1016/j.bmcl.2019.126667 | D(2) dopamine receptor | 1 |
| 31547945 | 10.1016/j.bmcl.2019.126667 | 5-hydroxytryptamine receptor 1A | 1 |
| 33839253 | 10.1016/j.bmcl.2021.128028 | 5-hydroxytryptamine receptor 7 | 1 |
| 33839253 | 10.1016/j.bmcl.2021.128028 | 5-hydroxytryptamine receptor 6 | 1 |
| 33839253 | 10.1016/j.bmcl.2021.128028 | Adrenergic receptor alpha-1 | 1 |
| 33839253 | 10.1016/j.bmcl.2021.128028 | D(3) dopamine receptor | 1 |
| 33839253 | 10.1016/j.bmcl.2021.128028 | D(4) dopamine receptor | 1 |
| 33839253 | 10.1016/j.bmcl.2021.128028 | D(1B) dopamine receptor | 1 |
| 33839253 | 10.1016/j.bmcl.2021.128028 | 5-hydroxytryptamine receptor 2A | 1 |
| 33839253 | 10.1016/j.bmcl.2021.128028 | 5-hydroxytryptamine receptor 2C | 1 |
| 33839253 | 10.1016/j.bmcl.2021.128028 | D(1A) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine