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Compound Detail

CHEMBL427215

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COc1ccc([C@H](CN(C)C)[Si]2(O)CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL427215
Phase Preclinical
Structure Type MOL
InChI Key KIXBFSFRCBHKLN-INIZCTEOSA-N
5
Targets
15
Activities
1
Assay Types
2
PK Parameters
15
Publications
0
Known Names

Molecular Properties

293.5
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H27NO2Si
MW 293.48

Activity Summary

IC50 15 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.7 6.625 200.0 4
Voltage-gated L-type calcium channel
CHEMBL2095229
 IC50 5.57 5.32 2700.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.5 5.47 3168.0 4
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 5.31 5.2875 4900.0 4
Unchecked
CHEMBL612545
 IC50 5.29 5.29 5100.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 766.66 nM Mustela putorius furo
T1/2 1.1 hr Mustela putorius furo

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 200.0 nM 6.7 Inhibition of noradrenaline reuptake at human recombinant noradrenaline transpor... 16513343
Sodium-dependent noradrenaline transporter IC50 = 251.0 nM 6.6 Inhibition of NET 21413808
Sodium-dependent noradrenaline transporter IC50 = 251.0 nM 6.6 Inhibition of NET (unknown origin) assessed as noradrenaline reuptake 23061607
Sodium-dependent noradrenaline transporter IC50 = 251.0 nM 6.6 Inhibition of human NET expressed in MDCK cells assessed as decrease in [3H]-nor... 29039662
Voltage-gated L-type calcium channel IC50 = 2700.0 nM 5.57 Inhibition of diltiazem sensitive L type calcium channel by radioligand cellular... 16513343
Sodium-dependent serotonin transporter IC50 = 3168.0 nM 5.5 Inhibition of SERT 21413808
Sodium-dependent serotonin transporter IC50 = 3168.0 nM 5.5 Inhibition of SERT (unknown origin) assessed as serotonin reuptake 23061607
Sodium-dependent serotonin transporter IC50 = 3168.0 nM 5.5 Inhibition of human SERT expressed in HEK293 cells assessed as decrease in [3H]-... 29039662
Sodium-dependent serotonin transporter IC50 = 4200.0 nM 5.38 Inhibition of serotonin reuptake at human recombinant serotonin transporter 16513343
Sodium-dependent dopamine transporter IC50 = 4900.0 nM 5.31 Inhibition of dopamine reuptake at human recombinant dopamine transporter 16513343
Unchecked IC50 = 5100.0 nM 5.29 Inhibitory activity against site 2 of sodium channel by radioligand cellular upt... 16513343
Sodium-dependent dopamine transporter IC50 = 5270.0 nM 5.28 Inhibition of DAT 21413808
Sodium-dependent dopamine transporter IC50 = 5270.0 nM 5.28 Inhibition of DAT (unknown origin) assessed as dopamine reuptake 23061607
Sodium-dependent dopamine transporter IC50 = 5270.0 nM 5.28 Inhibition of human DAT expressed in CHOK1 cells assessed as decrease in [3H]-do... 29039662
Voltage-gated L-type calcium channel IC50 = 8600.0 nM 5.07 Inhibition of verapamil sensitive L type calcium channel by radioligand cellular... 16513343

Literature References

PubMed DOI Target Context # Activities
16513343 10.1016/j.bmcl.2005.12.062 Mustela putorius furo 5
16513343 10.1016/j.bmcl.2005.12.062 Voltage-gated L-type calcium channel 2
16513343 10.1016/j.bmcl.2005.12.062 Sodium-dependent noradrenaline transporter 1
16513343 10.1016/j.bmcl.2005.12.062 Sodium-dependent serotonin transporter 1
16513343 10.1016/j.bmcl.2005.12.062 Sodium-dependent dopamine transporter 1
16513343 10.1016/j.bmcl.2005.12.062 Unchecked 1
21413808 10.1021/jm1013693 Sodium-dependent dopamine transporter 1
21413808 10.1021/jm1013693 Sodium-dependent noradrenaline transporter 1
21413808 10.1021/jm1013693 Sodium-dependent serotonin transporter 1
23061607 10.1021/jm3010114 Sodium-dependent dopamine transporter 1
23061607 10.1021/jm3010114 Sodium-dependent noradrenaline transporter 1
23061607 10.1021/jm3010114 Sodium-dependent serotonin transporter 1
29039662 10.1021/acs.jmedchem.7b00718 Sodium-dependent serotonin transporter 1
29039662 10.1021/acs.jmedchem.7b00718 Sodium-dependent noradrenaline transporter 1
29039662 10.1021/acs.jmedchem.7b00718 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine