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Compound Detail

CHEMBL3331508

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Clc1ccccc1CN(CC1CNC1)c1ccccc1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3331508
Phase Preclinical
Structure Type MOL
InChI Key ZRNXFPVASWCYKR-UHFFFAOYSA-N
Parent Compound CHEMBL3545696
Active Moiety CHEMBL3545696
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

286.8
MW (Da)
3.57
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.90
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 C19H20ClF3N2O2
MW 400.83
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.19

Activity Summary

IC50 8 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 8.8 8.8 1.6 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 8.28 8.28 5.2 1
Cytochrome P450 3A4
CHEMBL340
 IC50 6.92 6.92 120.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.44 6.44 360.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.36 6.36 441.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.73 5.73 1880.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.27 5.27 5400.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.28 4.28 52700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 1.6 nM 8.8 Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by ne... 25221656
Sodium-dependent serotonin transporter IC50 = 5.2 nM 8.28 Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by n... 25221656
Cytochrome P450 3A4 IC50 = 120.0 nM 6.92 Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assa... 25221656
Cytochrome P450 2C9 IC50 = 360.0 nM 6.44 Inhibition of human recombinant CYP2C9 incubated for 5 mins by fluorescence assa... 25221656
Sodium-dependent dopamine transporter IC50 = 441.0 nM 6.36 Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by ne... 25221656
Cytochrome P450 2D6 IC50 = 1880.0 nM 5.73 Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assa... 25221656
Cytochrome P450 2C19 IC50 = 5400.0 nM 5.27 Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence ass... 25221656
Cytochrome P450 1A2 IC50 = 52700.0 nM 4.28 Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assa... 25221656

Literature References

PubMed DOI Target Context # Activities
25221656 10.1021/ml500187a Unchecked 2
25221656 10.1021/ml500187a Sodium-dependent serotonin transporter 1
25221656 10.1021/ml500187a Sodium-dependent noradrenaline transporter 1
25221656 10.1021/ml500187a Sodium-dependent dopamine transporter 1
25221656 10.1021/ml500187a Liver microsome 1
25221656 10.1021/ml500187a Cytochrome P450 1A2 1
25221656 10.1021/ml500187a Cytochrome P450 2D6 1
25221656 10.1021/ml500187a Cytochrome P450 2C9 1
25221656 10.1021/ml500187a Cytochrome P450 3A4 1
25221656 10.1021/ml500187a Cytochrome P450 2C19 1

Data from ChEMBL 36 via Core Engine