Compound Detail

CHEMBL1685055

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1685055
Phase	Preclinical
Structure Type	MOL
InChI Key	AXOLRCIOEXAHNJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

495.7

MW (Da)

5.91

ALogP

HBA

HBD

98.2

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.34

Kd 3 meas. best 6.82

Ki 2 meas. best 5.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Insulin receptor substrate 1 CHEMBL4523219	Kd	6.82	6.82	150.0	1
GRB2-associated-binding protein 1 CHEMBL4523286	Kd	6.05	6.05	900.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	5.37	5.37	4300.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL5859	Ki	5.37	5.37	4300.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Kd	4.68	4.68	20700.0	1
T47D CHEMBL614361	IC50	4.34	4.34	45900.0	1
BXPC-3 CHEMBL614530	IC50	4.2	4.2	63000.0	1
MDA-MB-231 CHEMBL400	IC50	4.1	4.1	79000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Insulin receptor substrate 1	Kd	=	150.0	nM	6.82	Binding affinity to recombinant human IRS1 PH domain expressed in Escherichia co...	-
GRB2-associated-binding protein 1	Kd	=	900.0	nM	6.05	Binding affinity to recombinant human GAB1 PH domain expressed in Escherichia co...	-
RAC-alpha serine/threonine-protein kinase	Ki	=	4300.0	nM	5.37	Displacement of biotinylated phosphatidylinositol-3,4,5-phosphate from mouse AKT...	21353784
RAC-alpha serine/threonine-protein kinase	Ki	=	4300.0	nM	5.37	Binding affinity to AKT1 (unknown origin) by surface plasmon resonance assay	-
RAC-alpha serine/threonine-protein kinase	Kd	=	20700.0	nM	4.68	SPR Competitive Binding Assay: SPR interaction analyses were performed with a Bi...	-
T47D	IC50	=	45900.0	nM	4.34	Cytotoxicity in human T47D cells assessed as reduction in cell viability incubat...	-
BXPC-3	IC50	=	63000.0	nM	4.2	Cytotoxicity against human BxPC3 cells by MTT assay	21353784
MDA-MB-231	IC50	=	79000.0	nM	4.1	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