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Compound Detail

CHEMBL4756041

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O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc3cccnc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4756041
Phase Preclinical
Structure Type MOL
InChI Key GQUKVOGAZWDTMK-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

459.9
MW (Da)
4.64
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.52
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 C24H24ClF2N3O2
MW 459.92
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.44

Activity Summary

EC50 4 meas. best 9.47
Ki 4 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 10.22 10.02 0.1 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 9.47 8.88 0.3 3
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.77 6.77 170.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.76 6.76 173.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.06026 nM 10.22 Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO... 32883072
5-hydroxytryptamine receptor 1A Ki = 0.15 nM 9.82 Receptor Binding Assay: 5-HT1A: Radioligand binding was performed using membrane... -
5-hydroxytryptamine receptor 1A EC50 = 0.3388 nM 9.47 Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cell... 32883072
5-hydroxytryptamine receptor 1A EC50 = 0.5012 nM 9.3 Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cell... 32883072
5-hydroxytryptamine receptor 1A EC50 = 13.49 nM 7.87 Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cell... 32883072
Alpha-1A adrenergic receptor Ki = 170.0 nM 6.77 Radioligand Binding Assay: Alpha1-adrenergic Receptor: Radioligand binding was p... -
Adrenergic receptor alpha-1 Ki = 173.78 nM 6.76 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 15
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 ADMET 1

Data from ChEMBL 36 via Core Engine