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Compound Detail

CHEMBL1165303

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CCNC(Cc1ccc(SC)cc1)Cc1ccc(SC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1165303
Phase Preclinical
Structure Type MOL
InChI Key XHOIEIYFFBEJMP-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

331.6
MW (Da)
4.89
ALogP
3
HBA
1
HBD
12.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25NS2
MW 331.55
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.29

Activity Summary

EC50 10 meas. best 4.9
IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.66 5.66 2200.0 1
DG-75
CHEMBL2366199
 EC50 4.9 4.9 12589.2 1
SH-SY5Y
CHEMBL614910
 EC50 4.86 4.83 13803.8 2
HEK293
CHEMBL614818
 EC50 4.77 4.6325 16982.4 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 2200.0 nM 5.66 Inhibition of [3H]-serotonin reuptake at human SERT expressed in HEK293 cells af... 21227702
DG-75 EC50 = 12589.25 nM 4.9 Cytotoxicity against human chemoresistant DG75 cells expressing SERT assessed as... 21227702
SH-SY5Y EC50 = 13803.84 nM 4.86 Cytotoxicity against human SH-SY5Y cells assessed as cell viability after 48 hrs... 20466553
SH-SY5Y EC50 = 15848.93 nM 4.8 Cytotoxicity against human SH-SY5Y cells expressing human SERT assessed as decre... 21227702
HEK293 EC50 = 16982.44 nM 4.77 Cytotoxicity against human HEK293 cells assessed as cell viability after 48 hrs ... 20466553
HEK293 EC50 = 25118.86 nM 4.6 Cytotoxicity against human HEK293 cells expressing human SERT assessed as decrea... 21227702
HEK293 EC50 = 25703.96 nM 4.59 Cytotoxicity against human HEK293 cells over expressing human SERT assessed as c... 20466553
HEK293 EC50 = 26915.35 nM 4.57 Cytotoxicity against human HEK293 cells over expressing human DAT assessed as ce... 20466553

Literature References

PubMed DOI Target Context # Activities
20466553 10.1016/j.bmc.2010.04.022 HEK293 4
21227702 10.1016/j.bmc.2010.11.054 Sodium-dependent serotonin transporter 3
20466553 10.1016/j.bmc.2010.04.022 PC-12 2
21227702 10.1016/j.bmc.2010.11.054 HEK293 2
20466553 10.1016/j.bmc.2010.04.022 SH-SY5Y 1
21227702 10.1016/j.bmc.2010.11.054 SH-SY5Y 1
21227702 10.1016/j.bmc.2010.11.054 DG-75 1

Data from ChEMBL 36 via Core Engine