Compound Detail

CHEMBL189010

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O=C(O)CSC1=CC(=O)c2ccccc2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL189010
Phase	Preclinical
Structure Type	MOL
InChI Key	JSXVNSXLESSQMA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

248.3

MW (Da)

1.77

ALogP

HBA

HBD

71.4

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 7.3

Kd 1 meas. best 5.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
M-phase inducer phosphatase 1 CHEMBL3775	IC50	7.3	7.3	50.0	2
Jurkat CHEMBL397	IC50	6.03	6.03	940.0	1
M-phase inducer phosphatase 2 CHEMBL4804	IC50	6.0	6.0	1000.0	2
Dual specificity mitogen-activated protein kinase kinase 7 CHEMBL3530	Kd	5.85	5.85	1400.0	1
SW982 CHEMBL2366238	IC50	4.96	4.96	11100.0	1
U-937 CHEMBL612794	IC50	4.8	4.8	15900.0	1
MCF7 CHEMBL387	IC50	4.78	4.78	16500.0	1
HL-60 CHEMBL383	IC50	4.69	4.69	20400.0	1
A549 CHEMBL392	IC50	4.64	4.64	22900.0	1
MONO-MAC-6 CHEMBL2366062	IC50	4.63	4.63	23200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
M-phase inducer phosphatase 1	IC50	=	50.0	nM	7.3	Inhibition of recombinant Cdc25A (unknown origin) using OMFP as substrate measur...	31563013
M-phase inducer phosphatase 1	IC50	=	50.0	nM	7.3	Inhibition of CDC25A (unknown origin)	32603979
Jurkat	IC50	=	940.0	nM	6.03	Cytotoxicity against human Jurkat cells assessed as reduction in cell viability ...	31563013
M-phase inducer phosphatase 2	IC50	=	1000.0	nM	6.0	Inhibition of recombinant Cdc25B (unknown origin) using OMFP as substrate measur...	31563013
M-phase inducer phosphatase 2	IC50	=	1000.0	nM	6.0	Inhibition of CDC25B (unknown origin)	32603979
Dual specificity mitogen-activated protein kinase kinase 7	Kd	=	1400.0	nM	5.85	Binding affinity to MKK7 (unknown origin) expressed in HEK293 cells assessed as ...	31563013
SW982	IC50	=	11100.0	nM	4.96	Cytotoxicity against human SW982 cells assessed as reduction in cell viability i...	31563013
U-937	IC50	=	15900.0	nM	4.8	Cytotoxicity against human U937 cells assessed as reduction in cell viability in...	31563013
MCF7	IC50	=	16500.0	nM	4.78	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	31563013
HL-60	IC50	=	20400.0	nM	4.69	Cytotoxicity against human HL60 cells assessed as reduction in cell viability in...	31563013
A549	IC50	=	22900.0	nM	4.64	Cytotoxicity against human A549 cells assessed as reduction in cell viability in...	31563013
MONO-MAC-6	IC50	=	23200.0	nM	4.63	Cytotoxicity against human MONO-MAC-6 cells assessed as reduction in cell viabil...	31563013

PubMed	DOI	Target Context	# Activities
31563013	10.1016/j.ejmech.2019.111719	A549	2
15950468	10.1016/j.bmcl.2005.04.075	NON-PROTEIN TARGET	1
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	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	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