Compound Detail
CHEMBL4217761
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4217761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPWUJAOPCWHNKR-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4300609 |
| Active Moiety | CHEMBL4300609 |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
382.6
MW (Da)
3.56
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.44
IC50 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.44 | 7.44 | 36.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.66 | 6.66 | 220.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 6.41 | 6.41 | 388.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.92 | 5.92 | 1206.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | IC50 | 5.16 | 5.16 | 6970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 36.0 | nM | 7.44 | Displacement of [3H]prazosin from recombinant human alpha1 adrenoceptor expresse... | 29730027 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 200.0 | nM | 6.7 | Displacement of [3H]LSD from recombinant human 5-HT6 receptor expressed in CHO c... | 29730027 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 220.0 | nM | 6.66 | Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed ... | 29730027 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 388.0 | nM | 6.41 | Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO c... | 29730027 |
| D(2) dopamine receptor | Ki | = | 1206.0 | nM | 5.92 | Displacement of [3H]methylspiperonee from recombinant human D2 receptor expresse... | 29730027 |
| 5-hydroxytryptamine receptor 2A | IC50 | = | 6970.0 | nM | 5.16 | Antagonist activity at human 5-HT2A receptor expressed in CHO-K1 cells co-expres... | 29730027 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29730027 | 10.1016/j.bmcl.2018.04.059 | Mus musculus | 12 |
| 29730027 | 10.1016/j.bmcl.2018.04.059 | 5-hydroxytryptamine receptor 2A | 5 |
| 29730027 | 10.1016/j.bmcl.2018.04.059 | Alpha-1A adrenergic receptor | 1 |
| 29730027 | 10.1016/j.bmcl.2018.04.059 | D(2) dopamine receptor | 1 |
| 29730027 | 10.1016/j.bmcl.2018.04.059 | 5-hydroxytryptamine receptor 7 | 1 |
| 29730027 | 10.1016/j.bmcl.2018.04.059 | 5-hydroxytryptamine receptor 6 | 1 |
| 29730027 | 10.1016/j.bmcl.2018.04.059 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine