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Compound Detail

CHEMBL4786537

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O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCCc2ccccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4786537
Phase Preclinical
Structure Type MOL
InChI Key WPKJQVXIPXZKJQ-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

407.9
MW (Da)
4.04
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24ClF2N3O
MW 407.89
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.70

Activity Summary

EC50 4 meas. best 7.9
Ki 4 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.6 8.595 2.5 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 7.9 7.5025 12.6 4
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.75 6.75 177.8 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 2.5 nM 8.6 Receptor Binding Assay: 5-HT1A: Radioligand binding was performed using membrane... -
5-hydroxytryptamine receptor 1A Ki = 2.57 nM 8.59 Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expre... 30721053
5-hydroxytryptamine receptor 1A EC50 = 12.59 nM 7.9 Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in... 30721053
5-hydroxytryptamine receptor 1A EC50 = 14.45 nM 7.84 Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in... 30721053
5-hydroxytryptamine receptor 1A EC50 = 46.77 nM 7.33 Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in... 30721053
5-hydroxytryptamine receptor 1A EC50 = 114.82 nM 6.94 Biased agonist activity at Gal4-VP16 transcription factor linked human 5-HT1A re... 30721053
Adrenergic receptor alpha-1 Ki = 177.83 nM 6.75 Displacement of [3H]-prazosin from alpha1 adrenergic receptor in rat cortex meas... 30721053
Alpha-1A adrenergic receptor Ki = 200.0 nM 6.7 Radioligand Binding Assay: Alpha1-adrenergic Receptor: Radioligand binding was p... -

Literature References

PubMed DOI Target Context # Activities
30721053 10.1021/acs.jmedchem.9b00062 5-hydroxytryptamine receptor 1A 15
30721053 10.1021/acs.jmedchem.9b00062 D(2) dopamine receptor 1
30721053 10.1021/acs.jmedchem.9b00062 Adrenergic receptor alpha-1 1
30721053 10.1021/acs.jmedchem.9b00062 Unchecked 1

Data from ChEMBL 36 via Core Engine