Compound Detail

CHEMBL2316908

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O=C(O)c1cc2c(C#Cc3ccc(Oc4ccccc4)cc3)c(-c3ccccc3)oc2cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2316908
Phase	Preclinical
Structure Type	MOL
InChI Key	WVNQJOXFTBTXOE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

446.5

MW (Da)

6.70

ALogP

HBA

HBD

79.9

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C29H18O5
MW	446.46
Aromatic Rings	5
Heavy Atoms	34
NP-Likeness	-0.05

Activity Summary

IC50 11 meas. best 7.37

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.37	7.37	43.0	1
Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864	IC50	6.22	6.22	600.0	1
Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889	IC50	6.2	6.2	630.0	2
Low molecular weight protein-tyrosine phosphatase A CHEMBL4542	IC50	6.16	6.16	700.0	1
Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166	IC50	6.12	6.12	760.0	1
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	6.1	6.1	800.0	1
Receptor-type tyrosine-protein phosphatase C CHEMBL3243	IC50	6.05	6.05	900.0	1
Tyrosine-protein phosphatase non-receptor type 9 CHEMBL6117	IC50	5.97	5.97	1070.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	5.92	5.92	1200.0	1
Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807	IC50	5.89	5.89	1300.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	43.0	nM	7.37	Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli usin...	23305444
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	600.0	nM	6.22	Inhibition of SHP2 (unknown origin) expressed in Escherichia coli using pNPP sub...	23305444
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	630.0	nM	6.2	Inhibition of LYP (unknown origin) expressed in Escherichia coli using pNPP subs...	23305444
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	630.0	nM	6.2	Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown o...	23713581
Low molecular weight protein-tyrosine phosphatase A	IC50	=	700.0	nM	6.16	Inhibition of Mycobacterium tuberculosis PTPA expressed in Escherichia coli usin...	23305444
Tyrosine-protein phosphatase non-receptor type 6	IC50	=	760.0	nM	6.12	Inhibition of SHP1 (unknown origin) expressed in Escherichia coli using pNPP sub...	23305444
Dual specificity protein phosphatase 3	IC50	=	800.0	nM	6.1	Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP subs...	23305444
Receptor-type tyrosine-protein phosphatase C	IC50	=	900.0	nM	6.05	Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP sub...	23305444
Tyrosine-protein phosphatase non-receptor type 9	IC50	=	1070.0	nM	5.97	Inhibition of PTPMEG2 (unknown origin) expressed in Escherichia coli using pNPP ...	23305444
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	1200.0	nM	5.92	Inhibition of PTP1B (unknown origin) expressed in Escherichia coli using pNPP su...	23305444
Tyrosine-protein phosphatase non-receptor type 2	IC50	=	1300.0	nM	5.89	Inhibition of TCPTP (unknown origin) expressed in Escherichia coli using pNPP su...	23305444

Literature References

PubMed	DOI	Target Context	# Activities
23305444	10.1021/jm301781p	Dual specificity protein phosphatase 3	1
23305444	10.1021/jm301781p	Receptor-type tyrosine-protein phosphatase C	1
23305444	10.1021/jm301781p	Tyrosine-protein phosphatase non-receptor type 9	1
23305444	10.1021/jm301781p	Tyrosine-protein phosphatase non-receptor type 22	1
23305444	10.1021/jm301781p	Tyrosine-protein phosphatase non-receptor type 11	1
23305444	10.1021/jm301781p	Tyrosine-protein phosphatase non-receptor type 6	1
23305444	10.1021/jm301781p	Tyrosine-protein phosphatase non-receptor type 2	1
23305444	10.1021/jm301781p	Unchecked	1
23305444	10.1021/jm301781p	Low molecular weight protein-tyrosine phosphatase A	1
23305444	10.1021/jm301781p	Tyrosine-protein phosphatase non-receptor type 1	1
23713581	10.1021/jm400248c	Tyrosine-protein phosphatase non-receptor type 22	1

Data from ChEMBL 36 via Core Engine