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Compound Detail

CHEMBL4781985

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CNc1ccccc1OCCNCC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4781985
Phase Preclinical
Structure Type MOL
InChI Key GKXSCSYAOOOLAP-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

437.9
MW (Da)
4.13
ALogP
4
HBA
2
HBD
53.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26ClF2N3O2
MW 437.92
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.36

Activity Summary

EC50 4 meas. best 8.86
Ki 4 meas. best 9.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.93 9.665 0.1 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 8.86 7.615 1.4 4
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.05 6.05 900.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.04 6.04 912.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 48.8 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 = 0.1175 nM 9.93 Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO... 32883072
5-hydroxytryptamine receptor 1A Ki = 0.4 nM 9.4 Receptor Binding Assay: 5-HT1A: Radioligand binding was performed using membrane... -
5-hydroxytryptamine receptor 1A EC50 = 1.38 nM 8.86 Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cell... 32883072
5-hydroxytryptamine receptor 1A EC50 = 15.14 nM 7.82 Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cell... 32883072
5-hydroxytryptamine receptor 1A EC50 = 102.33 nM 6.99 Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cell... 32883072
5-hydroxytryptamine receptor 1A EC50 = 162.18 nM 6.79 Biased agonist activity at Gal4-VP16 transcription factor linked human 5-HT1A re... 32883072
Alpha-1A adrenergic receptor Ki = 900.0 nM 6.05 Radioligand Binding Assay: Alpha1-adrenergic Receptor: Radioligand binding was p... -
Adrenergic receptor alpha-1 Ki = 912.01 nM 6.04 Displacement of [3H]prazosin from alpha1 adrenergic receptor in rat cortex membr... 32883072

Literature References

PubMed DOI Target Context # Activities
32883072 10.1021/acs.jmedchem.0c00814 5-hydroxytryptamine receptor 1A 16
32883072 10.1021/acs.jmedchem.0c00814 ADMET 6
32883072 10.1021/acs.jmedchem.0c00814 Rattus norvegicus 2
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

Data from ChEMBL 36 via Core Engine