Compound Detail

CHEMBL1681823

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CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(CC(=O)O)s2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1681823
Phase	Preclinical
Structure Type	MOL
InChI Key	SUNRTAGYXNHFIQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

467.7

MW (Da)

5.43

ALogP

HBA

HBD

109.2

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.14

Kd 3 meas. best 7.3

Ki 3 meas. best 5.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Insulin receptor substrate 1 CHEMBL4523219	Kd	7.3	7.3	50.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	5.3	5.3	5000.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL5859	Ki	5.3	5.3	5000.0	1
GRB2-associated-binding protein 1 CHEMBL4523286	Ki	4.88	4.88	13100.0	1
MDA-MB-231 CHEMBL400	IC50	4.14	4.14	71700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Insulin receptor substrate 1	Kd	=	50.0	nM	7.3	Binding affinity to recombinant human IRS1 PH domain expressed in Escherichia co...	-
RAC-alpha serine/threonine-protein kinase	Ki	=	5000.0	nM	5.3	Displacement of biotinylated phosphatidylinositol-3,4,5-phosphate from mouse AKT...	21353784
RAC-alpha serine/threonine-protein kinase	Ki	=	5000.0	nM	5.3	Binding affinity to AKT1 (unknown origin) by surface plasmon resonance assay	-
GRB2-associated-binding protein 1	Ki	=	13100.0	nM	4.88	Binding affinity to recombinant human GAB1 PH domain expressed in Escherichia co...	-
MDA-MB-231	IC50	=	71700.0	nM	4.14	Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability i...	-

PubMed	DOI	Target Context	# Activities
21353784	10.1016/j.bmc.2011.01.049	RAC-alpha serine/threonine-protein kinase	1
21353784	10.1016/j.bmc.2011.01.049	BXPC-3	1

Data from ChEMBL 36 via Core Engine