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Compound Detail

CHEMBL4741857

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O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4741857
Phase Preclinical
Structure Type MOL
InChI Key DXWRIDGYFFSIIY-UHFFFAOYSA-N
3
Targets
14
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

408.9
MW (Da)
4.09
ALogP
3
HBA
1
HBD
41.6
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 C21H23ClF2N2O2
MW 408.88
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.42

Activity Summary

EC50 8 meas. best 9.1
Ki 6 meas. best 10.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 10.21 10.21 0.1 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 9.1 8.1163 0.8 8
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.42 6.42 380.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.29 6.29 512.9 2

Pharmacokinetic Data

Parameter Value Units Species
CL 41.7 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.06166 nM 10.21 Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO... 32883072
5-hydroxytryptamine receptor 1A Ki = 0.06166 nM 10.21 Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expre... 30721053
5-hydroxytryptamine receptor 1A Ki = 0.061 nM 10.21 Receptor Binding Assay: 5-HT1A: Radioligand binding was performed using membrane... -
5-hydroxytryptamine receptor 1A EC50 = 0.7943 nM 9.1 Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cell... 32883072
5-hydroxytryptamine receptor 1A EC50 = 0.7943 nM 9.1 Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in... 30721053
5-hydroxytryptamine receptor 1A EC50 = 8.128 nM 8.09 Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cell... 32883072
5-hydroxytryptamine receptor 1A EC50 = 8.128 nM 8.09 Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in... 30721053
5-hydroxytryptamine receptor 1A EC50 = 10.47 nM 7.98 Biased agonist activity at Gal4-VP16 transcription factor linked human 5-HT1A re... 32883072
5-hydroxytryptamine receptor 1A EC50 = 10.47 nM 7.98 Biased agonist activity at Gal4-VP16 transcription factor linked human 5-HT1A re... 30721053
5-hydroxytryptamine receptor 1A EC50 = 40.74 nM 7.39 Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in... 30721053
5-hydroxytryptamine receptor 1A EC50 = 63.1 nM 7.2 Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cell... 32883072
Alpha-1A adrenergic receptor Ki = 380.0 nM 6.42 Radioligand Binding Assay: Alpha1-adrenergic Receptor: Radioligand binding was p... -
Adrenergic receptor alpha-1 Ki = 512.86 nM 6.29 Displacement of [3H]prazosin from alpha1 adrenergic receptor in rat cortex membr... 32883072
Adrenergic receptor alpha-1 Ki = 512.86 nM 6.29 Displacement of [3H]-prazosin from alpha1 adrenergic receptor in rat cortex meas... 30721053

Literature References

PubMed DOI Target Context # Activities
32883072 10.1021/acs.jmedchem.0c00814 5-hydroxytryptamine receptor 1A 15
30721053 10.1021/acs.jmedchem.9b00062 5-hydroxytryptamine receptor 1A 15
32883072 10.1021/acs.jmedchem.0c00814 ADMET 3
32883072 10.1021/acs.jmedchem.0c00814 Adrenergic receptor alpha-1 1
32883072 10.1021/acs.jmedchem.0c00814 D(2) dopamine receptor 1
32883072 10.1021/acs.jmedchem.0c00814 HepG2 1
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