Compound Detail

CHEMBL1765360

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Cc1ccc(C)n1-c1ccc(O)cc1C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1765360
Phase	Preclinical
Structure Type	MOL
InChI Key	BTNJQFIFTBDRAH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

231.2

MW (Da)

2.50

ALogP

HBA

HBD

62.5

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 5.8

IC50 1 meas. best 4.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Low molecular weight protein-tyrosine phosphatase A CHEMBL4542	Ki	5.8	5.8	1600.0	2
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	Ki	5.52	5.52	3000.0	1
Myc proto-oncogene protein CHEMBL1250348	IC50	4.55	4.55	27900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Low molecular weight protein-tyrosine phosphatase A	Ki	=	1600.0	nM	5.8	Inhibition of Mycobacterium tuberculosis ptpA	21420867
Low molecular weight protein-tyrosine phosphatase A	Ki	=	1600.0	nM	5.8	Inhibition of Mycobacterium tuberculosis PtpA	23927683
Tyrosine-protein phosphatase non-receptor type 1	Ki	=	3000.0	nM	5.52	Inhibition of PTP1B	21420867
Myc proto-oncogene protein	IC50	=	27900.0	nM	4.55	Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex fo...	-

PubMed	DOI	Target Context	# Activities
21420867	10.1016/j.bmc.2011.02.047	Tyrosine-protein phosphatase non-receptor type 1	1
21420867	10.1016/j.bmc.2011.02.047	Low molecular weight protein-tyrosine phosphatase A	1
23927683	10.1021/jm400381v	Low molecular weight protein-tyrosine phosphatase A	1

Data from ChEMBL 36 via Core Engine