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Compound Detail

CHEMBL1813471

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Clc1ccc([C@]23CCCC[C@H]2CNC3)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1813471
Phase Preclinical
Structure Type MOL
InChI Key UIBIRCANCAKLIN-SMDDNHRTSA-N
7
Targets
10
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

270.2
MW (Da)
4.02
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H17Cl2N
MW 270.20
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.43

Activity Summary

IC50 10 meas. best 7.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 7.01 6.975 97.7 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.95 6.85 112.2 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.69 6.515 204.2 2
Cytochrome P450 2D6
CHEMBL289
 IC50 5.58 5.58 2650.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.19 5.19 6480.0 1
Cytochrome P450 1A
CHEMBL3544905
 IC50 5.1 5.1 7960.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.08 5.08 8390.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 5.0 hr Homo sapiens
T1/2 5.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 97.72 nM 7.01 Inhibition of serotonin reuptake at SERT expressed in HEK293 cells 21739935
Sodium-dependent noradrenaline transporter IC50 = 112.2 nM 6.95 Inhibition of norepinephrine reuptake at NET expressed in MDCK cells 21739935
Sodium-dependent serotonin transporter IC50 = 114.82 nM 6.94 Inhibition of serotonin reuptake at SERT expressed in HEK293 cells 21739935
Sodium-dependent noradrenaline transporter IC50 = 177.83 nM 6.75 Inhibition of norepinephrine reuptake at NET expressed in MDCK cells 21739935
Sodium-dependent dopamine transporter IC50 = 204.17 nM 6.69 Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells 21739935
Sodium-dependent dopamine transporter IC50 = 457.09 nM 6.34 Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells 21739935
Cytochrome P450 2D6 IC50 = 2650.0 nM 5.58 Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis 21739935
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 6480.0 nM 5.19 Inhibition of human ERG expressed in CHO cells by high throughput single cell pl... 21739935
Cytochrome P450 1A IC50 = 7960.0 nM 5.1 Inhibition of CYP1A in human liver microsomes by LC-MS/MS analysis 21739935
Cytochrome P450 3A4 IC50 = 8390.0 nM 5.08 Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis 21739935

Literature References

PubMed DOI Target Context # Activities
21739935 10.1021/jm101312a Sodium-dependent serotonin transporter 2
21739935 10.1021/jm101312a Sodium-dependent noradrenaline transporter 2
21739935 10.1021/jm101312a Sodium-dependent dopamine transporter 2
21739935 10.1021/jm101312a Liver microsomes 1
21739935 10.1021/jm101312a Liver 1
21739935 10.1021/jm101312a Cytochrome P450 1A 1
21739935 10.1021/jm101312a Cytochrome P450 2C9 1
21739935 10.1021/jm101312a Cytochrome P450 2C19 1
21739935 10.1021/jm101312a Cytochrome P450 2D6 1
21739935 10.1021/jm101312a Cytochrome P450 3A4 1
21739935 10.1021/jm101312a Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine