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Compound Detail

CHEMBL1672021

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CSc1ccc(/C=C(/Cc2ccc(SC)cc2)[N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1672021
Phase Preclinical
Structure Type MOL
InChI Key WYCJIBLQWAWCSH-PTNGSMBKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

331.5
MW (Da)
4.99
ALogP
4
HBA
0
HBD
43.1
PSA (Ų)
0.42
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 C17H17NO2S2
MW 331.46
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.73

Activity Summary

EC50 3 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.5 5.5 3162.3 1
SH-SY5Y
CHEMBL614910
 EC50 4.7 4.7 19952.6 1
DG-75
CHEMBL2366199
 EC50 4.4 4.4 39810.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 3162.28 nM 5.5 Antiproliferative activity against human chemosensitive MUTU-I cells after 24 hr... 21227702
SH-SY5Y EC50 = 19952.62 nM 4.7 Antiproliferative activity against human SH-SY5Y cells after 24 hrs Alamar blue ... 21227702
DG-75 EC50 = 39810.72 nM 4.4 Antiproliferative activity against human DG75 cells after 24 hrs Alamar blue ass... 21227702

Literature References

PubMed DOI Target Context # Activities
21227702 10.1016/j.bmc.2010.11.054 Unchecked 8
21227702 10.1016/j.bmc.2010.11.054 Sodium-dependent serotonin transporter 3
21227702 10.1016/j.bmc.2010.11.054 SH-SY5Y 1
21227702 10.1016/j.bmc.2010.11.054 NON-PROTEIN TARGET 1
21227702 10.1016/j.bmc.2010.11.054 DG-75 1
21227702 10.1016/j.bmc.2010.11.054 Tyrosine-protein phosphatase non-receptor type 1 1
21227702 10.1016/j.bmc.2010.11.054 Tubulin 1

Data from ChEMBL 36 via Core Engine