Compound Detail

CHEMBL2316910

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O=C(O)c1cc2c(C#Cc3ccc(F)cc3F)c(-c3ccccc3)oc2cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2316910
Phase	Preclinical
Structure Type	MOL
InChI Key	XLDWFNORYRAUDE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

390.3

MW (Da)

5.18

ALogP

HBA

HBD

70.7

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H12F2O4
MW	390.34
Aromatic Rings	4
Heavy Atoms	29
NP-Likeness	-0.37

Activity Summary

IC50 11 meas. best 6.58

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.58	6.58	260.0	1
Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166	IC50	5.58	5.58	2600.0	1
Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864	IC50	5.55	5.55	2830.0	1
Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889	IC50	5.46	5.46	3500.0	2
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	5.41	5.41	3900.0	1
Low molecular weight protein-tyrosine phosphatase A CHEMBL4542	IC50	5.39	5.39	4100.0	1
Tyrosine-protein phosphatase non-receptor type 9 CHEMBL6117	IC50	5.32	5.32	4800.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	5.28	5.28	5200.0	1
Receptor-type tyrosine-protein phosphatase C CHEMBL3243	IC50	5.26	5.26	5500.0	1
Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807	IC50	4.05	4.05	90000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	260.0	nM	6.58	Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli usin...	23305444
Tyrosine-protein phosphatase non-receptor type 6	IC50	=	2600.0	nM	5.58	Inhibition of SHP1 (unknown origin) expressed in Escherichia coli using pNPP sub...	23305444
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	2830.0	nM	5.55	Inhibition of SHP2 (unknown origin) expressed in Escherichia coli using pNPP sub...	23305444
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	3500.0	nM	5.46	Inhibition of LYP (unknown origin) expressed in Escherichia coli using pNPP subs...	23305444
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	3500.0	nM	5.46	Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown o...	23713581
Dual specificity protein phosphatase 3	IC50	=	3900.0	nM	5.41	Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP subs...	23305444
Low molecular weight protein-tyrosine phosphatase A	IC50	=	4100.0	nM	5.39	Inhibition of Mycobacterium tuberculosis PTPA expressed in Escherichia coli usin...	23305444
Tyrosine-protein phosphatase non-receptor type 9	IC50	=	4800.0	nM	5.32	Inhibition of PTPMEG2 (unknown origin) expressed in Escherichia coli using pNPP ...	23305444
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	5200.0	nM	5.28	Inhibition of PTP1B (unknown origin) expressed in Escherichia coli using pNPP su...	23305444
Receptor-type tyrosine-protein phosphatase C	IC50	=	5500.0	nM	5.26	Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP sub...	23305444
Tyrosine-protein phosphatase non-receptor type 2	IC50	=	90000.0	nM	4.05	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