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Compound Detail

CHEMBL4759629

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O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCSc2ccccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4759629
Phase Preclinical
Structure Type MOL
InChI Key CJIJWFWCMIPCCS-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

425.9
MW (Da)
4.20
ALogP
4
HBA
1
HBD
45.2
PSA (Ų)
0.53
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 C20H22ClF2N3OS
MW 425.93
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.83

Activity Summary

EC50 4 meas. best 7.89
Ki 3 meas. best 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.21 8.975 0.6 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 7.89 7.14 12.9 4
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.63 7.63 23.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.6166 nM 9.21 Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expre... 30721053
5-hydroxytryptamine receptor 1A Ki = 1.8 nM 8.74 Receptor Binding Assay: 5-HT1A: Radioligand binding was performed using membrane... -
5-hydroxytryptamine receptor 1A EC50 = 12.88 nM 7.89 Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in... 30721053
Adrenergic receptor alpha-1 Ki = 23.44 nM 7.63 Displacement of [3H]-prazosin from alpha1 adrenergic receptor in rat cortex meas... 30721053
5-hydroxytryptamine receptor 1A EC50 = 66.07 nM 7.18 Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in... 30721053
5-hydroxytryptamine receptor 1A EC50 = 112.2 nM 6.95 Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in... 30721053
5-hydroxytryptamine receptor 1A EC50 = 288.4 nM 6.54 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
30721053 10.1021/acs.jmedchem.9b00062 Unchecked 1

Data from ChEMBL 36 via Core Engine