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Compound Detail

CHEMBL326713

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CNCC[C@H](Oc1cccc2c(O)c(O)ccc12)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL326713
Phase Preclinical
Structure Type MOL
InChI Key GGNUKUMOMWBKFX-INIZCTEOSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
4.04
ALogP
5
HBA
3
HBD
61.7
PSA (Ų)
0.60
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 C18H19NO3S
MW 329.42
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.08

Activity Summary

Ki 5 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.5 7.21 31.7 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.26 6.21 554.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.14 5.14 7275.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 31.7 nM 7.5 Ability to inhibit [3H]paroxetine binding to cloned human serotonin (5-HT) trans... 15177457
Sodium-dependent serotonin transporter Ki = 120.0 nM 6.92 Ability to inhibit [3H]paroxetine binding to cloned human serotonin (5-HT) trans... 15177457
Sodium-dependent noradrenaline transporter Ki = 554.0 nM 6.26 Ability to inhibit [3H]nisoxetine binding to cloned human norepinephrine (NE) tr... 15177457
Sodium-dependent noradrenaline transporter Ki = 695.0 nM 6.16 Ability to inhibit [3H]nisoxetine binding to cloned human norepinephrine (NE) tr... 15177457
Sodium-dependent dopamine transporter Ki = 7275.0 nM 5.14 Ability to inhibit [3H]mazindol binding to cloned human dopamine (DA) transporte... 15177457

Literature References

PubMed DOI Target Context # Activities
15177457 10.1016/j.bmcl.2004.04.066 Sodium-dependent serotonin transporter 2
15177457 10.1016/j.bmcl.2004.04.066 Sodium-dependent noradrenaline transporter 2
15177457 10.1016/j.bmcl.2004.04.066 Sodium-dependent dopamine transporter 2

Data from ChEMBL 36 via Core Engine