Compound Detail

CHEMBL2316904

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O=C(O)c1cc2c(C#Cc3cccc(F)c3)c(-c3ccccc3)oc2cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2316904
Phase	Preclinical
Structure Type	MOL
InChI Key	JOUNAPPVGWHUHN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

372.4

MW (Da)

5.04

ALogP

HBA

HBD

70.7

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H13FO4
MW	372.35
Aromatic Rings	4
Heavy Atoms	28
NP-Likeness	-0.25

Activity Summary

IC50 11 meas. best 6.75

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.75	6.75	180.0	1
Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864	IC50	5.44	5.44	3600.0	1
Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889	IC50	5.41	5.41	3900.0	2
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	5.39	5.39	4100.0	1
Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166	IC50	5.38	5.38	4200.0	1
Low molecular weight protein-tyrosine phosphatase A CHEMBL4542	IC50	5.28	5.28	5200.0	1
Tyrosine-protein phosphatase non-receptor type 9 CHEMBL6117	IC50	5.05	5.05	9000.0	1
Receptor-type tyrosine-protein phosphatase C CHEMBL3243	IC50	5.0	5.0	10000.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	4.92	4.92	12000.0	1
Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807	IC50	4.69	4.69	20300.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	180.0	nM	6.75	Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli usin...	23305444
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	3600.0	nM	5.44	Inhibition of SHP2 (unknown origin) expressed in Escherichia coli using pNPP sub...	23305444
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	3900.0	nM	5.41	Inhibition of LYP (unknown origin) expressed in Escherichia coli using pNPP subs...	23305444
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	3900.0	nM	5.41	Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown o...	23713581
Dual specificity protein phosphatase 3	IC50	=	4100.0	nM	5.39	Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP subs...	23305444
Tyrosine-protein phosphatase non-receptor type 6	IC50	=	4200.0	nM	5.38	Inhibition of SHP1 (unknown origin) expressed in Escherichia coli using pNPP sub...	23305444
Low molecular weight protein-tyrosine phosphatase A	IC50	=	5200.0	nM	5.28	Inhibition of Mycobacterium tuberculosis PTPA expressed in Escherichia coli usin...	23305444
Tyrosine-protein phosphatase non-receptor type 9	IC50	=	9000.0	nM	5.05	Inhibition of PTPMEG2 (unknown origin) expressed in Escherichia coli using pNPP ...	23305444
Receptor-type tyrosine-protein phosphatase C	IC50	=	10000.0	nM	5.0	Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP sub...	23305444
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	12000.0	nM	4.92	Inhibition of PTP1B (unknown origin) expressed in Escherichia coli using pNPP su...	23305444
Tyrosine-protein phosphatase non-receptor type 2	IC50	=	20300.0	nM	4.69	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