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Compound Detail

CHEMBL1164191

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CSc1ccc(CC(N)Cc2ccc(SC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1164191
Phase Preclinical
Structure Type MOL
InChI Key MSPHRPTUVSLGJP-UHFFFAOYSA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

303.5
MW (Da)
4.24
ALogP
3
HBA
1
HBD
26.0
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 C17H21NS2
MW 303.50
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.37

Activity Summary

EC50 13 meas. best 4.9
IC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.6 5.6 2500.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.9 4.9 12589.2 1
SH-SY5Y
CHEMBL614910
 EC50 4.9 4.7767 12589.2 3
HEK293
CHEMBL614818
 EC50 4.7 4.612 19952.6 5
DG-75
CHEMBL2366199
 EC50 4.6 4.6 25118.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 2500.0 nM 5.6 Inhibition of [3H]-serotonin reuptake at human SERT expressed in HEK293 cells af... 21227702
SH-SY5Y EC50 = 12589.25 nM 4.9 Antiproliferative activity against human SH-SY5Y cells after 24 hrs Alamar blue ... 21227702
NON-PROTEIN TARGET EC50 = 12589.25 nM 4.9 Antiproliferative activity against human chemosensitive MUTU-I cells after 24 hr... 21227702
SH-SY5Y EC50 = 18620.87 nM 4.73 Cytotoxicity against human SH-SY5Y cells assessed as cell viability after 48 hrs... 20466553
HEK293 EC50 = 19952.62 nM 4.7 Cytotoxicity against human HEK293 cells assessed as decrease in cell viability a... 21227702
SH-SY5Y EC50 = 19952.62 nM 4.7 Cytotoxicity against human SH-SY5Y cells expressing human SERT assessed as decre... 21227702
HEK293 EC50 = 22387.21 nM 4.65 Cytotoxicity against human HEK293 cells assessed as cell viability after 48 hrs ... 20466553
HEK293 EC50 = 24547.09 nM 4.61 Cytotoxicity against human HEK293 cells over expressing human SERT assessed as c... 20466553
HEK293 EC50 = 25118.86 nM 4.6 Cytotoxicity against human HEK293 cells over expressing human DAT assessed as ce... 20466553
DG-75 EC50 = 25118.86 nM 4.6 Cytotoxicity against human chemoresistant DG75 cells expressing SERT assessed as... 21227702
DG-75 EC50 = 25118.86 nM 4.6 Antiproliferative activity against human DG75 cells after 24 hrs Alamar blue ass... 21227702
HEK293 EC50 = 31622.78 nM 4.5 Cytotoxicity against human HEK293 cells expressing human SERT assessed as decrea... 21227702

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
21227702 10.1016/j.bmc.2010.11.054 SH-SY5Y 2
21227702 10.1016/j.bmc.2010.11.054 DG-75 2
20466553 10.1016/j.bmc.2010.04.022 SH-SY5Y 1
21227702 10.1016/j.bmc.2010.11.054 PBMC 1
21227702 10.1016/j.bmc.2010.11.054 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine