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Compound Detail

CHEMBL4214975

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CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@H]1c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4214975
Phase Preclinical
Structure Type MOL
InChI Key ZYKGPZCLGUYTEM-AZUAARDMSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
2.50
ALogP
6
HBA
1
HBD
84.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26FN3O4
MW 439.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.96

Activity Summary

Ki 4 meas. best 7.43
IC50 2 meas. best 7.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Synaptic vesicular amine transporter
CHEMBL4295886
 IC50 7.61 7.61 24.7 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.43 7.43 37.3 1
Synaptic vesicular amine transporter
CHEMBL1893
 IC50 7.07 7.07 85.5 1
Synaptic vesicular amine transporter
CHEMBL1893
 Ki 6.75 6.27 176.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Synaptic vesicular amine transporter IC50 = 24.7 nM 7.61 Inhibition of VMAT2 in C57Bl/6J mouse striatal membranes assessed as reduction i... 30240563
5-hydroxytryptamine receptor 2A Ki = 37.3 nM 7.43 Displacement of [125I]DOI from human 5HT2A receptor expressed in HEK293 cell mem... 30240563
Synaptic vesicular amine transporter IC50 = 85.5 nM 7.07 Inhibition of human VMAT2 expressed in HEK293 cell membranes assessed as reducti... 30240563
Synaptic vesicular amine transporter Ki = 176.0 nM 6.75 Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membrane... 30240563
Synaptic vesicular amine transporter Ki = 750.0 nM 6.12 Displacement of [3H]DHTB from human VMAT2 expressed in HEK293 cell membranes inc... 30240563
Synaptic vesicular amine transporter Ki = 1150.0 nM 5.94 Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl... 30240563

Literature References

PubMed DOI Target Context # Activities
30240563 10.1021/acs.jmedchem.8b00542 Synaptic vesicular amine transporter 5
30240563 10.1021/acs.jmedchem.8b00542 5-hydroxytryptamine receptor 2A 1
30240563 10.1021/acs.jmedchem.8b00542 Sodium-dependent dopamine transporter 1
30240563 10.1021/acs.jmedchem.8b00542 5-hydroxytryptamine receptor 1A 1
30240563 10.1021/acs.jmedchem.8b00542 HEK293 1

Data from ChEMBL 36 via Core Engine