Compound Detail
CHEMBL4849583
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Basic Information
| ChEMBL ID | CHEMBL4849583 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXFJDIPRFJANKK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
3.06
ALogP
5
HBA
0
HBD
60.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 400.0 | nM | 6.4 | Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cell... | 33839253 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 700.0 | nM | 6.16 | Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO cells | 33839253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33839253 | 10.1016/j.bmcl.2021.128028 | 5-hydroxytryptamine receptor 1A | 1 |
| 33839253 | 10.1016/j.bmcl.2021.128028 | Adrenergic receptor alpha-1 | 1 |
| 33839253 | 10.1016/j.bmcl.2021.128028 | D(2) dopamine receptor | 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