Compound Detail
CHEMBL4757755
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Basic Information
| ChEMBL ID | CHEMBL4757755 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKCZHVJFTWAZHM-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
449.9
MW (Da)
4.06
ALogP
4
HBA
2
HBD
53.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 10.88
Ki 2 meas. best 10.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 10.88 | 9.665 | 0.0 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 10.35 | 10.35 | 0.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 6.36 | 6.36 | 436.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | EC50 | = | 0.01318 | nM | 10.88 | Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cell... | 32883072 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.04467 | nM | 10.35 | Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO... | 32883072 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 3.548 | nM | 8.45 | Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cell... | 32883072 |
| Adrenergic receptor alpha-1 | Ki | = | 436.52 | nM | 6.36 | Displacement of [3H]prazosin from alpha1 adrenergic receptor in rat cortex membr... | 32883072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32883072 | 10.1021/acs.jmedchem.0c00814 | 5-hydroxytryptamine receptor 1A | 15 |
| 32883072 | 10.1021/acs.jmedchem.0c00814 | Adrenergic receptor alpha-1 | 1 |
| 32883072 | 10.1021/acs.jmedchem.0c00814 | D(2) dopamine receptor | 1 |
| 32883072 | 10.1021/acs.jmedchem.0c00814 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine