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Compound Detail

CHEMBL3290761

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Nc1ccc([As]2SCCCS2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3290761
Phase Preclinical
Structure Type MOL
InChI Key WONBTYJJKXSAKA-UHFFFAOYSA-N
16
Targets
31
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

273.3
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H12AsNS2
MW 273.26

Activity Summary

IC50 30 meas. best 7.48
EC50 1 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.48 7.48 33.0 1
MOLM-13
CHEMBL3706572
 IC50 6.24 6.24 580.0 1
HL-60
CHEMBL383
 IC50 6.22 6.084 600.0 5
NB-4
CHEMBL614188
 IC50 6.09 5.95 820.0 3
HeLa
CHEMBL399
 IC50 5.99 5.666 1020.0 5
Thioredoxin reductase
CHEMBL2096978
 IC50 5.85 5.85 1400.0 1
4T1
CHEMBL612589
 IC50 5.78 5.78 1670.0 1
MCF7
CHEMBL387
 IC50 5.73 5.4167 1860.0 3
SGC-7901
CHEMBL614909
 IC50 5.66 5.425 2190.0 2
HepG2
CHEMBL395
 IC50 5.64 5.64 2270.0 1
HEK-293T
CHEMBL3706568
 IC50 5.57 5.57 2700.0 1
HEK293
CHEMBL614818
 IC50 5.57 5.385 2720.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.55 5.55 2800.0 1
COS-7
CHEMBL614564
 IC50 5.21 5.21 6090.0 1
ADMET
CHEMBL612558
 IC50 4.99 4.99 10200.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 EC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 33.0 nM 7.48 Inhibition of NADPH-reduced rat recombinant wild type TrxR after 30 mins by DTNB... 24867309
MOLM-13 IC50 = 580.0 nM 6.24 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 37688544
HL-60 IC50 = 600.0 nM 6.22 Cytotoxicity against human HL60 cells assessed as inhibition of proliferation af... 24867309
HL-60 IC50 = 700.0 nM 6.16 Cytotoxicity against human HL60 cells assessed as inhibition of proliferation af... 24867309
NB-4 IC50 = 820.0 nM 6.09 Cytotoxicity against human NB4 cells after 48 hrs by MTT assay 30665675
HL-60 IC50 = 810.0 nM 6.09 Cytotoxicity against human HL-60 cells assessed as reduction in cell viability i... 34704769
HL-60 IC50 = 1010.0 nM 6.0 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 30665675
HeLa IC50 = 1020.0 nM 5.99 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 30665675
HeLa IC50 = 1100.0 nM 5.96 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 37688544
HL-60 IC50 = 1120.0 nM 5.95 Cytotoxicity against human HL60 cells after 24 hrs by MTT assay 30665675
NB-4 IC50 = 1250.0 nM 5.9 Cytotoxicity against human NB4 cells after 24 hrs by MTT assay 30665675
NB-4 IC50 = 1390.0 nM 5.86 Antiproliferative activity against human NB4 cells assessed as inhibition of cel... 37688544
Thioredoxin reductase IC50 = 1400.0 nM 5.85 Inhibition of human TrxR activity in human HeLa cell lysate after 12 hrs by insu... 24867309
4T1 IC50 = 1670.0 nM 5.78 Antiproliferative activity against mouse 4T1 cells assessed as inhibition of cel... 37688544
MCF7 IC50 = 1860.0 nM 5.73 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 37688544
SGC-7901 IC50 = 2190.0 nM 5.66 Cytotoxicity against human SGC7901 cells after 48 hrs by MTT assay 30665675
HepG2 IC50 = 2270.0 nM 5.64 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 34704769
HeLa IC50 = 2510.0 nM 5.6 Cytotoxicity against human HeLa cells after 24 hrs by MTT assay 30665675
HEK-293T IC50 = 2700.0 nM 5.57 Cytotoxicity against human HEK293T cells assessed as cell viability after 48 hrs... 24867309
HEK293 IC50 = 2720.0 nM 5.57 Cytotoxicity against HEK293 cells after 48 hrs by MTT assay 30665675

Literature References

PubMed DOI Target Context # Activities
30665675 10.1016/j.bmc.2019.01.008 NB-4 35
30665675 10.1016/j.bmc.2019.01.008 NON-PROTEIN TARGET 22
24867309 10.1021/jm500221p HL-60 10
24867309 10.1021/jm500221p Thioredoxin reductase 6
24867309 10.1021/jm500221p HeLa 4
24867309 10.1021/jm500221p Unchecked 3
24867309 10.1021/jm500221p NON-PROTEIN TARGET 3
30665675 10.1016/j.bmc.2019.01.008 Unchecked 2
34704769 10.1021/acs.jmedchem.1c01441 Unchecked 2
37688544 10.1021/acs.jmedchem.3c01197 4T1 2
37688544 10.1021/acs.jmedchem.3c01197 Unchecked 2
30665675 10.1016/j.bmc.2019.01.008 HL-60 2
30665675 10.1016/j.bmc.2019.01.008 HeLa 2
30665675 10.1016/j.bmc.2019.01.008 SGC-7901 2
30665675 10.1016/j.bmc.2019.01.008 MCF7 2
30665675 10.1016/j.bmc.2019.01.008 HEK293 2
37688544 10.1021/acs.jmedchem.3c01197 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 2
24867309 10.1021/jm500221p HEK-293T 1
24867309 10.1021/jm500221p HepG2 1
24867309 10.1021/jm500221p Glutathione reductase 1

Data from ChEMBL 36 via Core Engine