Compound Detail

CHEMBL4876581

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COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NC(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4876581
Phase	Preclinical
Structure Type	MOL
InChI Key	KNDFNIBJKXXUQU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

540.0

MW (Da)

6.27

ALogP

HBA

HBD

110.5

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 9 meas. best 6.15

IC50 3 meas. best 4.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	EC50	6.15	5.8367	710.0	3
HCT-116 CHEMBL394	EC50	5.96	5.51	1100.0	4
DLD-1 CHEMBL614285	EC50	5.34	5.15	4600.0	2
GroEL/GroES CHEMBL4106139	IC50	4.82	4.785	15000.0	2
HSP60/HSP10 CHEMBL4106131	IC50	4.21	4.21	61000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	EC50	=	710.0	nM	6.15	Inhibition of clonogenicity in human HT-29 cells assessed as reduction in size o...	33971488
HCT-116	EC50	=	1100.0	nM	5.96	Inhibition of clonogenicity in human HCT-116 cells assessed as reduction in size...	33971488
HT-29	EC50	=	1900.0	nM	5.72	Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m...	33971488
HT-29	EC50	=	2300.0	nM	5.64	Inhibition of clonogenicity in human HT-29 cells assessed as reduction in number...	33971488
HCT-116	EC50	=	2700.0	nM	5.57	Inhibition of clonogenicity in human HCT-116 cells assessed as reduction in numb...	33971488
DLD-1	EC50	=	4600.0	nM	5.34	Cytotoxicity against human DLD-1 cells assessed as reduction in cell viability m...	33971488
HCT-116	EC50	=	5400.0	nM	5.27	Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability...	33971488
HCT-116	EC50	=	5700.0	nM	5.24	Inhibition of cell migration in human HCT-116 cells measured at 72 hrs by scratc...	33971488
DLD-1	EC50	=	11000.0	nM	4.96	Inhibition of clonogenicity in human DLD-1 cells assessed as reduction in size o...	33971488
GroEL/GroES	IC50	=	15000.0	nM	4.82	Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhod...	33971488
GroEL/GroES	IC50	=	18000.0	nM	4.75	Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured mala...	33971488
HSP60/HSP10	IC50	=	61000.0	nM	4.21	Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured m...	33971488

PubMed	DOI	Target Context	# Activities
33971488	10.1016/j.bmc.2021.116129	HCT-116	8
33971488	10.1016/j.bmc.2021.116129	DLD-1	4
33971488	10.1016/j.bmc.2021.116129	HT-29	4
33971488	10.1016/j.bmc.2021.116129	Unchecked	3
33971488	10.1016/j.bmc.2021.116129	GroEL/GroES	2
33971488	10.1016/j.bmc.2021.116129	FHC	1
33971488	10.1016/j.bmc.2021.116129	HEK293	1
33971488	10.1016/j.bmc.2021.116129	HSP60/HSP10	1
33971488	10.1016/j.bmc.2021.116129	Thiosulfate sulfurtransferase	1

Data from ChEMBL 36 via Core Engine