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Compound Detail

CHEMBL479410

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CN(C)Cc1cc(NS(C)(=O)=O)ccc1Oc1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL479410
Phase Preclinical
Structure Type MOL
InChI Key FCXKPNHKJPFYSO-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
5
PK Parameters
11
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
3.93
ALogP
4
HBA
1
HBD
58.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19F3N2O3S
MW 388.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.50

Activity Summary

IC50 5 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 8.3 8.3 5.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.16 6.135 700.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 4.96 4.96 11000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 14.0 mL.min-1.kg-1 Canis lupus familiaris
T1/2 4.0 hr Canis lupus familiaris
Tmax 0.5 hr Canis lupus familiaris
Vd 6.0 L.kg-1 Canis lupus familiaris
Vd 60.0 L.kg-1 Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 5.0 nM 8.3 Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK29... 18571404
Sodium-dependent serotonin transporter IC50 = 5.0 nM 8.3 Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK29... 18782666
Sodium-dependent noradrenaline transporter IC50 = 700.0 nM 6.16 Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HE... 18571404
Sodium-dependent noradrenaline transporter IC50 = 770.0 nM 6.11 Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HE... 18782666
Sodium-dependent dopamine transporter IC50 = 11000.0 nM 4.96 Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 ... 18782666

Literature References

PubMed DOI Target Context # Activities
18571404 10.1016/j.bmcl.2008.06.001 Canis familiaris 5
18571404 10.1016/j.bmcl.2008.06.001 Caco-2 2
18571404 10.1016/j.bmcl.2008.06.001 No relevant target 2
18571404 10.1016/j.bmcl.2008.06.001 Unchecked 2
18782666 10.1016/j.bmcl.2008.08.040 Unchecked 2
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
18782666 10.1016/j.bmcl.2008.08.040 Sodium-dependent serotonin transporter 1
18782666 10.1016/j.bmcl.2008.08.040 Sodium-dependent dopamine transporter 1
18782666 10.1016/j.bmcl.2008.08.040 Sodium-dependent noradrenaline transporter 1

Data from ChEMBL 36 via Core Engine