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Compound Detail

CHEMBL3310485

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Fc1cccc(OC(CC2CNC2)c2ccc(Cl)c(F)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3310485
Phase Preclinical
Structure Type MOL
InChI Key JAJZURBQJLCEQE-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

323.8
MW (Da)
4.35
ALogP
2
HBA
1
HBD
21.3
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 C17H16ClF2NO
MW 323.77
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.17

Activity Summary

IC50 9 meas. best 7.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.84 7.84 14.6 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.45 7.45 35.6 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 7.44 7.44 36.6 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 6.68 6.68 210.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 6.29 6.29 510.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.84 5.84 1460.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.51 5.51 3100.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.4 5.4 4000.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 14.6 nM 7.84 Inhibition of norepinephrine reuptake at human NET expressed in HEK293 cells aft... 24974340
Sodium-dependent dopamine transporter IC50 = 35.6 nM 7.45 Inhibition of DA reuptake at human DAT expressed in HEK293 cells after 15 mins b... 24974340
Sodium-dependent serotonin transporter IC50 = 36.6 nM 7.44 Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells after 1... 24974340
Cytochrome P450 2C19 IC50 = 210.0 nM 6.68 Inhibition of recombinant human CYP2C19 preincubated for 5 mins before fluoresce... 24974340
Cytochrome P450 3A4 IC50 = 510.0 nM 6.29 Inhibition of recombinant human CYP3A4 preincubated for 5 mins before fluorescen... 24974340
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1460.0 nM 5.84 Inhibition of human ERG expressed in CHO-K1 cells by patch-clamp electrophysiolo... 24974340
Cytochrome P450 2C9 IC50 = 3100.0 nM 5.51 Inhibition of recombinant human CYP2C9 preincubated for 5 mins before fluorescen... 24974340
Cytochrome P450 2D6 IC50 = 4000.0 nM 5.4 Inhibition of recombinant human CYP2D6 preincubated for 5 mins before fluorescen... 24974340
Cytochrome P450 1A2 IC50 = 13000.0 nM 4.89 Inhibition of recombinant human CYP1A2 preincubated for 5 mins before fluorescen... 24974340

Literature References

PubMed DOI Target Context # Activities
24974340 10.1016/j.bmcl.2014.06.026 Sodium-dependent serotonin transporter 6
24974340 10.1016/j.bmcl.2014.06.026 Sodium-dependent noradrenaline transporter 6
24974340 10.1016/j.bmcl.2014.06.026 Sodium-dependent dopamine transporter 4
24974340 10.1016/j.bmcl.2014.06.026 Unchecked 3
24974340 10.1016/j.bmcl.2014.06.026 Cytochrome P450 1A2 2
24974340 10.1016/j.bmcl.2014.06.026 Cytochrome P450 2D6 2
24974340 10.1016/j.bmcl.2014.06.026 Cytochrome P450 2C9 2
24974340 10.1016/j.bmcl.2014.06.026 Cytochrome P450 3A4 2
24974340 10.1016/j.bmcl.2014.06.026 Cytochrome P450 2C19 2
24974340 10.1016/j.bmcl.2014.06.026 Liver microsome 1
24974340 10.1016/j.bmcl.2014.06.026 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine