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Compound Detail

CHEMBL213814

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CCC1(O)CC2c3cc(OC)c(OC)cc3CCN2CC1CC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL213814
Phase Preclinical
Structure Type MOL
InChI Key TUNMGCULOKMBNJ-UHFFFAOYSA-N

Known Names

Ro-41284
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
1
Known Names

Molecular Properties

347.5
MW (Da)
3.81
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H33NO3
MW 347.50
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.06

Activity Summary

Ki 4 meas. best 7.55
IC50 2 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Synaptic vesicular amine transporter
CHEMBL4828
 Ki 7.55 7.55 28.0 1
Synaptic vesicular amine transporter
CHEMBL4295886
 IC50 7.3 7.3 49.6 1
Synaptic vesicular amine transporter
CHEMBL1893
 Ki 7.19 6.66 64.0 3
Synaptic vesicular amine transporter
CHEMBL1893
 IC50 6.81 6.81 154.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Synaptic vesicular amine transporter Ki = 28.0 nM 7.55 Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membrane 16905316
Synaptic vesicular amine transporter IC50 = 49.56 nM 7.3 Inhibition of VMAT2 in C57Bl/6J mouse striatal membranes assessed as reduction i... 30240563
Synaptic vesicular amine transporter Ki = 64.0 nM 7.19 Displacement of [3H]DHTB from human VMAT2 expressed in HEK293 cell membranes inc... 30240563
Synaptic vesicular amine transporter Ki = 83.0 nM 7.08 Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membrane... 30240563
Synaptic vesicular amine transporter IC50 = 154.0 nM 6.81 Inhibition of human VMAT2 expressed in HEK293 cell membranes assessed as reducti... 30240563
Synaptic vesicular amine transporter Ki = 1932.0 nM 5.71 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
34329999 10.1016/j.ejmech.2021.113718 Synaptic vesicular amine transporter 4
16905316 10.1016/j.bmcl.2006.07.070 Synaptic vesicular amine transporter 1
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