Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1165775

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CSc1ccc(CC(Cc2ccc(SC)cc2)NC=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1165775
Phase Preclinical
Structure Type MOL
InChI Key AOHIFHMTRIPJAS-UHFFFAOYSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

331.5
MW (Da)
4.03
ALogP
3
HBA
1
HBD
29.1
PSA (Ų)
0.58
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 C18H21NOS2
MW 331.51
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.32

Activity Summary

EC50 13 meas. best 5.0
IC50 1 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DG-75
CHEMBL2366199
 EC50 5.0 4.75 10000.0 2
Unchecked
CHEMBL612545
 EC50 4.89 4.89 13000.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 4.8 4.8 15700.0 1
SH-SY5Y
CHEMBL614910
 EC50 4.5 4.4967 31622.8 3
PC-12
CHEMBL612556
 EC50 4.42 4.42 38018.9 1
HEK293
CHEMBL614818
 EC50 4.3 4.12 50118.7 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DG-75 EC50 = 10000.0 nM 5.0 Induction of apoptosis in human chemoresistant DG75 cells assessed as formation ... 21227702
Unchecked EC50 = 13000.0 nM 4.89 Induction of apoptosis in human chemosensitive MUTU-I cells assessed as formatio... 21227702
Sodium-dependent serotonin transporter IC50 = 15700.0 nM 4.8 Inhibition of [3H]-serotonin reuptake at human SERT expressed in HEK293 cells af... 21227702
DG-75 EC50 = 31622.78 nM 4.5 Cytotoxicity against human chemoresistant DG75 cells expressing SERT assessed as... 21227702
SH-SY5Y EC50 = 31622.78 nM 4.5 Antiproliferative activity against human SH-SY5Y cells after 24 hrs Alamar blue ... 21227702
SH-SY5Y EC50 = 31622.78 nM 4.5 Cytotoxicity against human SH-SY5Y cells expressing human SERT assessed as decre... 21227702
SH-SY5Y EC50 = 32359.37 nM 4.49 Cytotoxicity against human SH-SY5Y cells assessed as cell viability after 48 hrs... 20466553
PC-12 EC50 = 38018.94 nM 4.42 Cytotoxicity against rat PC12 cells assessed as cell viability after 48 hrs by n... 20466553
HEK293 EC50 = 50118.72 nM 4.3 Cytotoxicity against human HEK293 cells over expressing human SERT assessed as c... 20466553
HEK293 EC50 = 87096.36 nM 4.06 Cytotoxicity against human HEK293 cells over expressing human DAT assessed as ce... 20466553
HEK293 EC50 = 100000.0 nM 4.0 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 DG-75 4
21227702 10.1016/j.bmc.2010.11.054 Sodium-dependent serotonin transporter 3
21227702 10.1016/j.bmc.2010.11.054 HEK293 2
21227702 10.1016/j.bmc.2010.11.054 NON-PROTEIN TARGET 2
21227702 10.1016/j.bmc.2010.11.054 SH-SY5Y 2
20466553 10.1016/j.bmc.2010.04.022 PC-12 1
20466553 10.1016/j.bmc.2010.04.022 SH-SY5Y 1
21227702 10.1016/j.bmc.2010.11.054 Unchecked 1
21227702 10.1016/j.bmc.2010.11.054 PBMC 1
21227702 10.1016/j.bmc.2010.11.054 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine