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Compound Detail

CHEMBL4754941

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O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCCOc2ccccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4754941
Phase Preclinical
Structure Type MOL
InChI Key LBGPXUXLKXFCMK-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

426.3
MW (Da)
4.00
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.68
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 C20H22Cl2FN3O2
MW 426.32
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.58

Activity Summary

EC50 4 meas. best 9.06
Ki 4 meas. best 10.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 10.47 10.085 0.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 9.06 7.8175 0.9 4
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.89 6.89 128.8 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.03388 nM 10.47 Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expre... 30721053
5-hydroxytryptamine receptor 1A Ki = 0.2 nM 9.7 Receptor Binding Assay: 5-HT1A: Radioligand binding was performed using membrane... -
5-hydroxytryptamine receptor 1A EC50 = 0.871 nM 9.06 Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in... 30721053
5-hydroxytryptamine receptor 1A EC50 = 9.12 nM 8.04 Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in... 30721053
5-hydroxytryptamine receptor 1A EC50 = 38.9 nM 7.41 Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in... 30721053
Adrenergic receptor alpha-1 Ki = 128.82 nM 6.89 Displacement of [3H]-prazosin from alpha1 adrenergic receptor in rat cortex meas... 30721053
Alpha-1A adrenergic receptor Ki = 130.0 nM 6.89 Radioligand Binding Assay: Alpha1-adrenergic Receptor: Radioligand binding was p... -
5-hydroxytryptamine receptor 1A EC50 = 173.78 nM 6.76 Biased agonist activity at Gal4-VP16 transcription factor linked human 5-HT1A re... 30721053

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

Data from ChEMBL 36 via Core Engine