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Compound Detail

CHEMBL4206824

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COc1cc2c(cc1OC)C1CC(O)C(CC(C)C)CN1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4206824
Phase Preclinical
Structure Type MOL
InChI Key WEQLWGNDNRARGE-UHFFFAOYSA-N
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
3.03
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H29NO3
MW 319.45
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.19

Activity Summary

Ki 3 meas. best 8.17
IC50 2 meas. best 7.7
Kd 1 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.17 8.17 6.7 1
Synaptic vesicular amine transporter
CHEMBL4295886
 IC50 7.7 7.7 19.8 1
Synaptic vesicular amine transporter
CHEMBL1893
 IC50 7.55 7.55 28.1 1
Synaptic vesicular amine transporter
CHEMBL1893
 Ki 7.16 6.99 70.0 2
Synaptic vesicular amine transporter
CHEMBL1893
 Kd 7.15 7.15 71.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 6.7 nM 8.17 Displacement of [125I]DOI from human 5HT2A receptor expressed in HEK293 cell mem... 30240563
Synaptic vesicular amine transporter IC50 = 19.8 nM 7.7 Inhibition of VMAT2 in C57Bl/6J mouse striatal membranes assessed as reduction i... 30240563
Synaptic vesicular amine transporter IC50 = 28.1 nM 7.55 Inhibition of human VMAT2 expressed in HEK293 cell membranes assessed as reducti... 30240563
Synaptic vesicular amine transporter Ki = 70.0 nM 7.16 Displacement of [3H]DHTB from human VMAT2 expressed in HEK293 cell membranes inc... 30240563
Synaptic vesicular amine transporter Kd = 71.0 nM 7.15 Binding affinity to human VMAT2 expressed in HEK293 cell membranes by scintillat... 30240563
Synaptic vesicular amine transporter Ki = 152.0 nM 6.82 Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membrane... 30240563

Literature References

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

Data from ChEMBL 36 via Core Engine