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Compound Detail

CHEMBL4753328

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

Basic Information

ChEMBL ID CHEMBL4753328
Phase Preclinical
Structure Type MOL
InChI Key ZMEGJWWPDKBOER-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
9
PK Parameters
20
Publications
0
Known Names

Molecular Properties

409.9
MW (Da)
3.49
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.71
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 C20H22ClF2N3O2
MW 409.86
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.78

Activity Summary

EC50 4 meas. best 9.37
Ki 4 meas. best 10.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 10.19 10.19 0.1 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 9.37 8.215 0.4 4
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.78 6.78 166.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.77 6.77 170.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 149.37 ng.hr.mL-1 Rattus norvegicus
AUC 280.57 ng.hr.mL-1 Rattus norvegicus
CL 115.0 mL.min-1.g-1 Homo sapiens
Cmax 255.45 nM Rattus norvegicus
Cmax 303.52 nM Rattus norvegicus
T1/2 1.0 hr Homo sapiens
T1/2 1.488 hr Rattus norvegicus
T1/2 1.748 hr Rattus norvegicus
Tmax 0.25 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.06457 nM 10.19 Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expre... 30721053
5-hydroxytryptamine receptor 1A Ki = 0.065 nM 10.19 Receptor Binding Assay: 5-HT1A: Radioligand binding was performed using membrane... -
5-hydroxytryptamine receptor 1A EC50 = 0.4266 nM 9.37 Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in... 30721053
5-hydroxytryptamine receptor 1A EC50 = 8.913 nM 8.05 Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in... 30721053
5-hydroxytryptamine receptor 1A EC50 = 17.38 nM 7.76 Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in... 30721053
5-hydroxytryptamine receptor 1A EC50 = 20.89 nM 7.68 Biased agonist activity at Gal4-VP16 transcription factor linked human 5-HT1A re... 30721053
Adrenergic receptor alpha-1 Ki = 165.96 nM 6.78 Displacement of [3H]-prazosin from alpha1 adrenergic receptor in rat cortex meas... 30721053
Alpha-1A adrenergic receptor Ki = 170.0 nM 6.77 Radioligand Binding Assay: Alpha1-adrenergic Receptor: Radioligand binding was p... -

Literature References

PubMed DOI Target Context # Activities
30721053 10.1021/acs.jmedchem.9b00062 ADMET 15
30721053 10.1021/acs.jmedchem.9b00062 5-hydroxytryptamine receptor 1A 15
30721053 10.1021/acs.jmedchem.9b00062 Unchecked 13
30721053 10.1021/acs.jmedchem.9b00062 Rattus norvegicus 6
30721053 10.1021/acs.jmedchem.9b00062 Voltage-gated inwardly rectifying potassium channel KCNH2 4
30721053 10.1021/acs.jmedchem.9b00062 D(2) dopamine receptor 3
30721053 10.1021/acs.jmedchem.9b00062 No relevant target 3
30721053 10.1021/acs.jmedchem.9b00062 Muscarinic acetylcholine receptor M1 2
30721053 10.1021/acs.jmedchem.9b00062 5-hydroxytryptamine receptor 2A 2
30721053 10.1021/acs.jmedchem.9b00062 Histamine H1 receptor 2
30721053 10.1021/acs.jmedchem.9b00062 Alpha-2A adrenergic receptor 2
30721053 10.1021/acs.jmedchem.9b00062 Alpha-1A adrenergic receptor 2
30721053 10.1021/acs.jmedchem.9b00062 Beta-1 adrenergic receptor 1
30721053 10.1021/acs.jmedchem.9b00062 Beta-2 adrenergic receptor 1
30721053 10.1021/acs.jmedchem.9b00062 Cannabinoid receptor 1 1
30721053 10.1021/acs.jmedchem.9b00062 Cannabinoid receptor 2 1
30721053 10.1021/acs.jmedchem.9b00062 D(3) dopamine receptor 1
30721053 10.1021/acs.jmedchem.9b00062 Endothelin-1 receptor 1
30721053 10.1021/acs.jmedchem.9b00062 Adenosine receptor A2a 1
30721053 10.1021/acs.jmedchem.9b00062 Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine