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

CHEMBL4450909

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

Basic Information

ChEMBL ID CHEMBL4450909
Phase Preclinical
Structure Type MOL
InChI Key AAPLOQZFUUYECE-UHFFFAOYSA-N
14
Targets
16
Activities
3
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

232.3
MW (Da)
3.09
ALogP
3
HBA
0
HBD
34.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12O2S
MW 232.30
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.10

Activity Summary

IC50 14 meas. best 5.54
EC50 1 meas. best 4.29
Kd 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 5.54 5.54 2900.0 1
HL-60
CHEMBL383
 IC50 5.51 5.51 3100.0 1
MONO-MAC-6
CHEMBL2366062
 IC50 5.48 5.48 3300.0 1
Jurkat
CHEMBL397
 IC50 5.41 5.41 3900.0 1
M-phase inducer phosphatase 2
CHEMBL4804
 IC50 5.33 5.33 4700.0 1
M-phase inducer phosphatase 1
CHEMBL3775
 IC50 5.26 5.26 5500.0 1
PBMC
CHEMBL613107
 IC50 5.25 5.25 5600.0 1
U-937
CHEMBL612794
 IC50 5.17 5.17 6700.0 1
SW982
CHEMBL2366238
 IC50 5.11 5.11 7800.0 1
MCF7
CHEMBL387
 IC50 4.91 4.91 12200.0 1
Dual specificity mitogen-activated protein kinase kinase 7
CHEMBL3530
 Kd 4.89 4.89 13000.0 1
LS174T
CHEMBL614097
 IC50 4.76 4.76 17300.0 1
A549
CHEMBL392
 IC50 4.67 4.67 21500.0 1
Protein S100-A4
CHEMBL2362976
 EC50 4.29 4.29 51000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 2900.0 nM 5.54 Cytotoxicity against human THP1 cells assessed as reduction in cell viability in... 31563013
HL-60 IC50 = 3100.0 nM 5.51 Cytotoxicity against human HL60 cells assessed as reduction in cell viability in... 31563013
MONO-MAC-6 IC50 = 3300.0 nM 5.48 Cytotoxicity against human MONO-MAC-6 cells assessed as reduction in cell viabil... 31563013
Jurkat IC50 = 3900.0 nM 5.41 Cytotoxicity against human Jurkat cells assessed as reduction in cell viability ... 31563013
M-phase inducer phosphatase 2 IC50 = 4700.0 nM 5.33 Inhibition of recombinant Cdc25B (unknown origin) using OMFP as substrate measur... 31563013
M-phase inducer phosphatase 1 IC50 = 5500.0 nM 5.26 Inhibition of recombinant Cdc25A (unknown origin) using OMFP as substrate measur... 31563013
PBMC IC50 = 5600.0 nM 5.25 Cytotoxicity against human PBMC cells assessed as reduction in cell viability in... 31563013
U-937 IC50 = 6700.0 nM 5.17 Cytotoxicity against human U937 cells assessed as reduction in cell viability in... 31563013
SW982 IC50 = 7800.0 nM 5.11 Cytotoxicity against human SW982 cells assessed as reduction in cell viability i... 31563013
MCF7 IC50 = 12200.0 nM 4.91 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 31563013
Dual specificity mitogen-activated protein kinase kinase 7 Kd = 13000.0 nM 4.89 Binding affinity to MKK7 (unknown origin) expressed in HEK293 cells assessed as ... 31563013
LS174T IC50 = 17300.0 nM 4.76 Cytotoxicity against human LS174T cells assessed as reduction in cell viability ... 31563013
A549 IC50 = 21500.0 nM 4.67 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 31563013
Protein S100-A4 EC50 = 51000.0 nM 4.29 Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myo... -

Literature References

PubMed DOI Target Context # Activities
31563013 10.1016/j.ejmech.2019.111719 Dual specificity mitogen-activated protein kinase kinase 7 1
31563013 10.1016/j.ejmech.2019.111719 M-phase inducer phosphatase 1 1
31563013 10.1016/j.ejmech.2019.111719 M-phase inducer phosphatase 2 1
31563013 10.1016/j.ejmech.2019.111719 THP-1 1
31563013 10.1016/j.ejmech.2019.111719 MONO-MAC-6 1
31563013 10.1016/j.ejmech.2019.111719 HL-60 1
31563013 10.1016/j.ejmech.2019.111719 SW982 1
31563013 10.1016/j.ejmech.2019.111719 Jurkat 1
31563013 10.1016/j.ejmech.2019.111719 U-937 1
31563013 10.1016/j.ejmech.2019.111719 MCF7 1
31563013 10.1016/j.ejmech.2019.111719 LS174T 1
31563013 10.1016/j.ejmech.2019.111719 A549 1
31563013 10.1016/j.ejmech.2019.111719 PBMC 1
31563013 10.1016/j.ejmech.2019.111719 Neutrophil elastase 1
32603979 10.1016/j.ejmech.2020.112374 M-phase inducer phosphatase 1 1
32603979 10.1016/j.ejmech.2020.112374 M-phase inducer phosphatase 2 1

Data from ChEMBL 36 via Core Engine