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Compound Detail

CHEMBL4519939

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COc1ccccc1CCN1CCN(CCc2ccccc2)CC1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4519939
Phase Preclinical
Structure Type MOL
InChI Key NIXVAHBANQDTBY-UHFFFAOYSA-N
Parent Compound CHEMBL4597762
Active Moiety CHEMBL4597762
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

324.5
MW (Da)
3.10
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.78
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 C21H30Cl2N2O
MW 397.39
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.67

Activity Summary

Ki 5 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Synaptic vesicular amine transporter
CHEMBL4828
 Ki 7.43 6.7 37.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.59 5.59 2580.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 5.53 5.53 2940.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 4.89 4.89 12800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Synaptic vesicular amine transporter Ki = 37.0 nM 7.43 Inhibition of VMAT2 in rat striatal homogenate assessed as reduction in [3H]DA u... 27524311
Synaptic vesicular amine transporter Ki = 1070.0 nM 5.97 Inhibition of [3H]DTBZ binding to VMAT2 in rat whole brain homogenate (excluding... 27524311
Sodium-dependent serotonin transporter Ki = 2580.0 nM 5.59 Inhibition of SERT in rat striatal synaptosomes assessed as reduction in [3H]5-H... 27524311
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 2940.0 nM 5.53 Inhibition of [3H]dofetilide binding to human ERG expressed in HEK293 cell membr... 27524311
Sodium-dependent dopamine transporter Ki = 12800.0 nM 4.89 Inhibition of DAT in rat striatal synaptosomes assessed as reduction in [3H]DA u... 27524311

Literature References

PubMed DOI Target Context # Activities
27524311 10.1016/j.bmcl.2016.08.001 Unchecked 3
27524311 10.1016/j.bmcl.2016.08.001 Synaptic vesicular amine transporter 2
27524311 10.1016/j.bmcl.2016.08.001 Sodium-dependent dopamine transporter 1
27524311 10.1016/j.bmcl.2016.08.001 Sodium-dependent serotonin transporter 1
27524311 10.1016/j.bmcl.2016.08.001 Voltage-gated inwardly rectifying potassium channel KCNH2 1
27524311 10.1016/j.bmcl.2016.08.001 No relevant target 1

Data from ChEMBL 36 via Core Engine