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Compound Detail

CHEMBL100206

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O=C(O)CCSC1=CC(=O)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100206
Phase Preclinical
Structure Type MOL
InChI Key FSELXDDMIGSPLC-UHFFFAOYSA-N
12
Targets
15
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

262.3
MW (Da)
2.16
ALogP
4
HBA
1
HBD
71.4
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10O4S
MW 262.29
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.16

Activity Summary

IC50 13 meas. best 6.64
EC50 1 meas. best 4.68
Kd 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 7
CHEMBL3530
 IC50 6.64 6.64 230.0 1
Dual specificity mitogen-activated protein kinase kinase 7
CHEMBL3530
 Kd 6.64 6.64 230.0 1
M-phase inducer phosphatase 1
CHEMBL3775
 IC50 5.82 5.82 1500.0 2
M-phase inducer phosphatase 2
CHEMBL4804
 IC50 5.8 5.8 1600.0 2
Jurkat
CHEMBL397
 IC50 5.04 5.04 9100.0 1
SW982
CHEMBL2366238
 IC50 4.98 4.98 10500.0 1
HL-60
CHEMBL383
 IC50 4.82 4.82 15000.0 1
THP-1
CHEMBL614245
 IC50 4.75 4.75 17600.0 1
MCF7
CHEMBL387
 IC50 4.74 4.74 18100.0 1
U-937
CHEMBL612794
 IC50 4.73 4.73 18600.0 1
Protein S100-A4
CHEMBL2362976
 EC50 4.68 4.68 21000.0 1
MONO-MAC-6
CHEMBL2366062
 IC50 4.66 4.66 22000.0 1
PBMC
CHEMBL613107
 IC50 4.63 4.63 23400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity mitogen-activated protein kinase kinase 7 IC50 = 230.0 nM 6.64 Inhibition of MEK7 (unknown origin) 32389527
Dual specificity mitogen-activated protein kinase kinase 7 Kd = 230.0 nM 6.64 Binding affinity to MKK7 (unknown origin) expressed in HEK293 cells assessed as ... 31563013
M-phase inducer phosphatase 1 IC50 = 1500.0 nM 5.82 Inhibition of recombinant Cdc25A (unknown origin) using OMFP as substrate measur... 31563013
M-phase inducer phosphatase 1 IC50 = 1500.0 nM 5.82 Inhibition of CDC25A (unknown origin) 32603979
M-phase inducer phosphatase 2 IC50 = 1600.0 nM 5.8 Inhibition of recombinant Cdc25B (unknown origin) using OMFP as substrate measur... 31563013
M-phase inducer phosphatase 2 IC50 = 1600.0 nM 5.8 Inhibition of CDC25B (unknown origin) 32603979
Jurkat IC50 = 9100.0 nM 5.04 Cytotoxicity against human Jurkat cells assessed as reduction in cell viability ... 31563013
SW982 IC50 = 10500.0 nM 4.98 Cytotoxicity against human SW982 cells assessed as reduction in cell viability i... 31563013
HL-60 IC50 = 15000.0 nM 4.82 Cytotoxicity against human HL60 cells assessed as reduction in cell viability in... 31563013
THP-1 IC50 = 17600.0 nM 4.75 Cytotoxicity against human THP1 cells assessed as reduction in cell viability in... 31563013
MCF7 IC50 = 18100.0 nM 4.74 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 31563013
U-937 IC50 = 18600.0 nM 4.73 Cytotoxicity against human U937 cells assessed as reduction in cell viability in... 31563013
Protein S100-A4 EC50 = 21000.0 nM 4.68 Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myo... -
MONO-MAC-6 IC50 = 22000.0 nM 4.66 Cytotoxicity against human MONO-MAC-6 cells assessed as reduction in cell viabil... 31563013
PBMC IC50 = 23400.0 nM 4.63 Cytotoxicity against human PBMC cells assessed as reduction in cell viability in... 31563013

Literature References

PubMed DOI Target Context # Activities
15125956 10.1016/j.bmcl.2004.03.047 Rattus norvegicus 6
31563013 10.1016/j.ejmech.2019.111719 HL-60 1
32603979 10.1016/j.ejmech.2020.112374 M-phase inducer phosphatase 2 1
32603979 10.1016/j.ejmech.2020.112374 M-phase inducer phosphatase 1 1
32389527 10.1016/j.bmcl.2020.127203 Dual specificity mitogen-activated protein kinase kinase 7 1
31563013 10.1016/j.ejmech.2019.111719 Neutrophil elastase 1
31563013 10.1016/j.ejmech.2019.111719 PBMC 1
31563013 10.1016/j.ejmech.2019.111719 MCF7 1
31563013 10.1016/j.ejmech.2019.111719 U-937 1
31563013 10.1016/j.ejmech.2019.111719 Jurkat 1
31563013 10.1016/j.ejmech.2019.111719 SW982 1
15125956 10.1016/j.bmcl.2004.03.047 Staphylococcus aureus 1
31563013 10.1016/j.ejmech.2019.111719 MONO-MAC-6 1
31563013 10.1016/j.ejmech.2019.111719 THP-1 1
31563013 10.1016/j.ejmech.2019.111719 M-phase inducer phosphatase 2 1
31563013 10.1016/j.ejmech.2019.111719 M-phase inducer phosphatase 1 1
31563013 10.1016/j.ejmech.2019.111719 Dual specificity mitogen-activated protein kinase kinase 7 1
15125956 10.1016/j.bmcl.2004.03.047 Klebsiella pneumoniae 1
15125956 10.1016/j.bmcl.2004.03.047 Pseudomonas aeruginosa 1
15125956 10.1016/j.bmcl.2004.03.047 Agrobacterium tumefaciens 1

Data from ChEMBL 36 via Core Engine