Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4082902

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Fc1ccc(C(OCCN2CCN(c3ccccn3)CC2)c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4082902
Phase Preclinical
Structure Type MOL
InChI Key YEXPCMHCZYAHCM-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
4.29
ALogP
4
HBA
0
HBD
28.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25F2N3O
MW 409.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.55

Activity Summary

IC50 7 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.24 6.24 570.0 3
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.22 6.22 600.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.01 6.005 980.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 579.0 nM 6.24 Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK29... 28274674
Sodium-dependent serotonin transporter IC50 = 579.0 nM 6.24 Inhibition of re-uptake of [3H]-5-HT at human SERT expressed in HEK293 cells by ... 28807575
Sodium-dependent serotonin transporter IC50 = 570.0 nM 6.24 Inhibition of [3H]serotonin uptake at human SERT expressed in HEK293 cells after... 30293797
Sodium-dependent noradrenaline transporter IC50 = 602.8 nM 6.22 Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 ce... 28274674
Sodium-dependent noradrenaline transporter IC50 = 600.0 nM 6.22 Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells a... 30293797
Sodium-dependent dopamine transporter IC50 = 980.0 nM 6.01 Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells after 1... 30293797
Sodium-dependent dopamine transporter IC50 = 989.5 nM 6.0 Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by... 28274674

Literature References

PubMed DOI Target Context # Activities
28274674 10.1016/j.bmc.2017.02.051 Sodium-dependent serotonin transporter 1
28274674 10.1016/j.bmc.2017.02.051 Sodium-dependent noradrenaline transporter 1
28274674 10.1016/j.bmc.2017.02.051 Sodium-dependent dopamine transporter 1
28807575 10.1016/j.bmc.2017.07.046 Sodium-dependent serotonin transporter 1
30293797 10.1016/j.bmc.2018.09.033 Sodium-dependent dopamine transporter 1
30293797 10.1016/j.bmc.2018.09.033 Sodium-dependent noradrenaline transporter 1
30293797 10.1016/j.bmc.2018.09.033 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine