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Compound Detail

CHEMBL4740097

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O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCNc2ccccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4740097
Phase Preclinical
Structure Type MOL
InChI Key RPOKNYKEZIGQTQ-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

408.9
MW (Da)
3.52
ALogP
4
HBA
2
HBD
57.3
PSA (Ų)
0.69
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 C20H23ClF2N4O
MW 408.88
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.67

Activity Summary

EC50 4 meas. best 7.76
Ki 4 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.9 8.735 1.3 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 7.76 7.1825 17.4 4
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.4 7.4 40.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.26 7.26 55.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 1.259 nM 8.9 Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expre... 30721053
5-hydroxytryptamine receptor 1A Ki = 2.7 nM 8.57 Receptor Binding Assay: 5-HT1A: Radioligand binding was performed using membrane... -
5-hydroxytryptamine receptor 1A EC50 = 17.38 nM 7.76 Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in... 30721053
Alpha-1A adrenergic receptor Ki = 40.0 nM 7.4 Radioligand Binding Assay: Alpha1-adrenergic Receptor: Radioligand binding was p... -
5-hydroxytryptamine receptor 1A EC50 = 54.95 nM 7.26 Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in... 30721053
Adrenergic receptor alpha-1 Ki = 54.95 nM 7.26 Displacement of [3H]-prazosin from alpha1 adrenergic receptor in rat cortex meas... 30721053
5-hydroxytryptamine receptor 1A EC50 = 74.13 nM 7.13 Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in... 30721053
5-hydroxytryptamine receptor 1A EC50 = 263.03 nM 6.58 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