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Compound Detail

CHEMBL5289763

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Nc1ccccc1[As]1SCCCS1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5289763
Phase Preclinical
Structure Type MOL
InChI Key PTDFHZKZWDYRTM-UHFFFAOYSA-N
10
Targets
11
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

273.3
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H12AsNS2
MW 273.26

Activity Summary

IC50 10 meas. best 6.68
EC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.68 6.68 210.0 1
HeLa
CHEMBL399
 IC50 6.55 6.025 280.0 2
NB-4
CHEMBL614188
 IC50 6.41 6.41 390.0 1
MOLM-13
CHEMBL3706572
 IC50 6.39 6.39 410.0 1
4T1
CHEMBL612589
 IC50 6.06 6.06 870.0 1
MCF7
CHEMBL387
 IC50 5.86 5.86 1370.0 1
COS-7
CHEMBL614564
 IC50 5.81 5.81 1540.0 1
HepG2
CHEMBL395
 IC50 5.62 5.62 2420.0 1
SMMC-7721
CHEMBL613831
 IC50 5.54 5.54 2910.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 EC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 210.0 nM 6.68 Cytotoxicity against human HL-60 cells assessed as reduction in cell viability i... 34704769
HeLa IC50 = 280.0 nM 6.55 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 37688544
NB-4 IC50 = 390.0 nM 6.41 Antiproliferative activity against human NB4 cells assessed as inhibition of cel... 37688544
MOLM-13 IC50 = 410.0 nM 6.39 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 37688544
4T1 IC50 = 870.0 nM 6.06 Antiproliferative activity against mouse 4T1 cells assessed as inhibition of cel... 37688544
MCF7 IC50 = 1370.0 nM 5.86 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 37688544
COS-7 IC50 = 1540.0 nM 5.81 Antiproliferative activity against African green monkey COS7 cells assessed as i... 37688544
HepG2 IC50 = 2420.0 nM 5.62 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 34704769
SMMC-7721 IC50 = 2910.0 nM 5.54 Cytotoxicity against human SMMC-7721 cells assessed as reduction in cell viabili... 34704769
HeLa IC50 = 3140.0 nM 5.5 Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... 34704769
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial EC50 = 17000.0 nM 4.77 Inhibition of PDK1 (unknown origin) incubated for 30 mins in presence of ATP by ... 37688544

Literature References

PubMed DOI Target Context # Activities
34704769 10.1021/acs.jmedchem.1c01441 HL-60 8
34704769 10.1021/acs.jmedchem.1c01441 Unchecked 3
34704769 10.1021/acs.jmedchem.1c01441 HeLa 2
34704769 10.1021/acs.jmedchem.1c01441 SMMC-7721 1
34704769 10.1021/acs.jmedchem.1c01441 HepG2 1
34704769 10.1021/acs.jmedchem.1c01441 Glutathione reductase, mitochondrial 1
37688544 10.1021/acs.jmedchem.3c01197 MOLM-13 1
37688544 10.1021/acs.jmedchem.3c01197 NB-4 1
37688544 10.1021/acs.jmedchem.3c01197 4T1 1
37688544 10.1021/acs.jmedchem.3c01197 MCF7 1
37688544 10.1021/acs.jmedchem.3c01197 HeLa 1
37688544 10.1021/acs.jmedchem.3c01197 COS-7 1
37688544 10.1021/acs.jmedchem.3c01197 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 1

Data from ChEMBL 36 via Core Engine