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Compound Detail

CHEMBL257424

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CN(C)Cc1ccccc1Oc1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL257424
Phase Preclinical
Structure Type MOL
InChI Key BSYKAWMTFFQDNB-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

261.8
MW (Da)
4.19
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16ClNO
MW 261.75
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.42

Activity Summary

IC50 6 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.3 7.195 50.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.72 6.67 190.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.71 6.375 194.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 50.0 nM 7.3 Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HE... 18571404
Sodium-dependent noradrenaline transporter IC50 = 82.0 nM 7.09 Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells 18240382
Sodium-dependent serotonin transporter IC50 = 190.0 nM 6.72 Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK29... 18571404
Sodium-dependent dopamine transporter IC50 = 194.0 nM 6.71 Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK... 18240382
Sodium-dependent serotonin transporter IC50 = 238.0 nM 6.62 Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells 18240382
Sodium-dependent dopamine transporter IC50 = 910.0 nM 6.04 Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 ... 18571404

Literature References

PubMed DOI Target Context # Activities
18240382 10.1016/j.bmcl.2007.11.080 Sodium-dependent serotonin transporter 1
18240382 10.1016/j.bmcl.2007.11.080 Sodium-dependent noradrenaline transporter 1
18240382 10.1016/j.bmcl.2007.11.080 Liver microsomes 1
18240382 10.1016/j.bmcl.2007.11.080 Voltage-gated inwardly rectifying potassium channel KCNH2 1
18240382 10.1016/j.bmcl.2007.11.080 Sodium-dependent dopamine transporter 1
18571404 10.1016/j.bmcl.2008.06.001 Sodium-dependent serotonin transporter 1
18571404 10.1016/j.bmcl.2008.06.001 Sodium-dependent dopamine transporter 1
18571404 10.1016/j.bmcl.2008.06.001 Sodium-dependent noradrenaline transporter 1

Data from ChEMBL 36 via Core Engine