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Compound Detail

CHEMBL1956397

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NC(=O)C[S+]([O-])Cc1ccccc1-c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956397
Phase Preclinical
Structure Type MOL
InChI Key NGKMIRWLVJBBBI-UHFFFAOYSA-N
3
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

307.8
MW (Da)
2.74
ALogP
2
HBA
1
HBD
66.2
PSA (Ų)
0.86
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 C15H14ClNO2S
MW 307.80
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.52

Activity Summary

IC50 20 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 6.4 5.9533 400.0 6
Transporter
CHEMBL6184
 IC50 5.0 4.82 10000.0 3
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 400.0 nM 6.4 Inhibition of rat DAT 22341942
Sodium-dependent dopamine transporter IC50 = 600.0 nM 6.22 Inhibition of rat DAT-mediated uptake 22341942
Sodium-dependent dopamine transporter IC50 = 600.0 nM 6.22 Inhibition of rat DAT 22264475
Sodium-dependent dopamine transporter IC50 = 830.0 nM 6.08 Inhibition of rat DAT-mediated dopamine reuptake 22264475
Sodium-dependent dopamine transporter IC50 = 3800.0 nM 5.42 Inhibition of rat DAT-mediated uptake 22341942
Sodium-dependent dopamine transporter IC50 = 4200.0 nM 5.38 Inhibition of rat DAT 22341942
Transporter IC50 = 10000.0 nM 5.0 Inhibition of rat NET-mediated norepinephrine reuptake 22264475
Transporter IC50 = 11000.0 nM 4.96 Inhibition of rat NET-mediated uptake 22341942
Cytochrome P450 2C19 IC50 = 19000.0 nM 4.72 Inhibition of CYP2C19 22264475
Transporter IC50 = 32000.0 nM 4.5 Inhibition of rat NET-mediated uptake 22341942

Literature References

PubMed DOI Target Context # Activities
22341942 10.1016/j.bmcl.2012.01.064 Transporter 4
22341942 10.1016/j.bmcl.2012.01.064 Sodium-dependent serotonin transporter 4
22341942 10.1016/j.bmcl.2012.01.064 Sodium-dependent dopamine transporter 4
22341942 10.1016/j.bmcl.2012.01.064 Rattus norvegicus 2
22264475 10.1016/j.bmcl.2011.12.099 Rattus norvegicus 2
22264475 10.1016/j.bmcl.2011.12.099 Sodium-dependent dopamine transporter 2
22341942 10.1016/j.bmcl.2012.01.064 Cytochrome P450 1A2 2
22341942 10.1016/j.bmcl.2012.01.064 Cytochrome P450 1A1 2
22341942 10.1016/j.bmcl.2012.01.064 Cytochrome P450 2C9 2
22341942 10.1016/j.bmcl.2012.01.064 Cytochrome P450 2D6 2
22341942 10.1016/j.bmcl.2012.01.064 Cytochrome P450 3A5 2
22341942 10.1016/j.bmcl.2012.01.064 Cytochrome P450 3A4 2
22341942 10.1016/j.bmcl.2012.01.064 Cytochrome P450 2C19 2
22264475 10.1016/j.bmcl.2011.12.099 Cytochrome P450 2C19 1
22264475 10.1016/j.bmcl.2011.12.099 Cytochrome P450 2D6 1
22264475 10.1016/j.bmcl.2011.12.099 Cytochrome P450 3A4 1
22264475 10.1016/j.bmcl.2011.12.099 Sodium-dependent serotonin transporter 1
22264475 10.1016/j.bmcl.2011.12.099 Transporter 1
22264475 10.1016/j.bmcl.2011.12.099 Liver 1
22264475 10.1016/j.bmcl.2011.12.099 No relevant target 1

Data from ChEMBL 36 via Core Engine