Compound Detail

CHEMBL2316907

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2316907
Phase	Preclinical
Structure Type	MOL
InChI Key	CMOKPKRDZUEWNH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

438.4

MW (Da)

5.80

ALogP

HBA

HBD

79.9

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H13F3O5
MW	438.36
Aromatic Rings	4
Heavy Atoms	32
NP-Likeness	-0.23

Activity Summary

IC50 18 meas. best 7.02

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.02	7.02	95.0	1
Tyrosine-protein phosphatase non-receptor type 13 CHEMBL2976	IC50	5.8	5.8	1600.0	1
Receptor-type tyrosine-protein phosphatase gamma CHEMBL4905	IC50	5.75	5.75	1800.0	1
Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864	IC50	5.75	5.75	1800.0	1
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	5.72	5.72	1900.0	1
Dual specificity protein phosphatase 22 CHEMBL3924	IC50	5.72	5.72	1900.0	1
Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889	IC50	5.7	5.7	2000.0	2
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	5.68	5.68	2100.0	1
Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166	IC50	5.6	5.6	2490.0	1
Low molecular weight protein-tyrosine phosphatase A CHEMBL4542	IC50	5.55	5.55	2800.0	1
Low molecular weight phosphotyrosine protein phosphatase CHEMBL4903	IC50	5.52	5.52	3000.0	1
Receptor-type tyrosine-protein phosphatase C CHEMBL3243	IC50	5.44	5.44	3600.0	1
Tyrosine-protein phosphatase non-receptor type 9 CHEMBL6117	IC50	5.4	5.4	4000.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	5.29	5.29	5100.0	1
Dual specificity protein phosphatase CDC14A CHEMBL1772926	IC50	5.22	5.22	6000.0	1
Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807	IC50	5.17	5.17	6700.0	1
Laforin CHEMBL2311242	IC50	4.51	4.51	31000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	95.0	nM	7.02	Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli usin...	23305444
Tyrosine-protein phosphatase non-receptor type 13	IC50	=	1600.0	nM	5.8	Inhibition of FAP1 (unknown origin) expressed in Escherichia coli using pNPP sub...	23305444
Receptor-type tyrosine-protein phosphatase gamma	IC50	=	1800.0	nM	5.75	Inhibition of PTPgamma (unknown origin) expressed in Escherichia coli using pNPP...	23305444
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	1800.0	nM	5.75	Inhibition of SHP2 (unknown origin) expressed in Escherichia coli using pNPP sub...	23305444
Dual specificity protein phosphatase 22	IC50	=	1900.0	nM	5.72	Inhibition of VHX (unknown origin) expressed in Escherichia coli using pNPP subs...	23305444
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	1900.0	nM	5.72	Inhibition of HEPTP (unknown origin) expressed in Escherichia coli using pNPP su...	23305444
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	2000.0	nM	5.7	Inhibition of LYP (unknown origin) expressed in Escherichia coli using pNPP subs...	23305444
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	2000.0	nM	5.7	Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown o...	23713581
Dual specificity protein phosphatase 3	IC50	=	2100.0	nM	5.68	Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP subs...	23305444
Tyrosine-protein phosphatase non-receptor type 6	IC50	=	2490.0	nM	5.6	Inhibition of SHP1 (unknown origin) expressed in Escherichia coli using pNPP sub...	23305444
Low molecular weight protein-tyrosine phosphatase A	IC50	=	2800.0	nM	5.55	Inhibition of Mycobacterium tuberculosis PTPA expressed in Escherichia coli usin...	23305444
Low molecular weight phosphotyrosine protein phosphatase	IC50	=	3000.0	nM	5.52	Inhibition of LMWPTP (unknown origin) expressed in Escherichia coli using pNPP s...	23305444
Receptor-type tyrosine-protein phosphatase C	IC50	=	3600.0	nM	5.44	Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP sub...	23305444
Tyrosine-protein phosphatase non-receptor type 9	IC50	=	4000.0	nM	5.4	Inhibition of PTPMEG2 (unknown origin) expressed in Escherichia coli using pNPP ...	23305444
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	5100.0	nM	5.29	Inhibition of PTP1B (unknown origin) expressed in Escherichia coli using pNPP su...	23305444
Dual specificity protein phosphatase CDC14A	IC50	=	6000.0	nM	5.22	Inhibition of CDC14A (unknown origin) expressed in Escherichia coli using pNPP s...	23305444
Tyrosine-protein phosphatase non-receptor type 2	IC50	=	6700.0	nM	5.17	Inhibition of TCPTP (unknown origin) expressed in Escherichia coli using pNPP su...	23305444
Laforin	IC50	=	31000.0	nM	4.51	Inhibition of Laforin (unknown origin) expressed in Escherichia coli using pNPP ...	23305444

Literature References

PubMed	DOI	Target Context	# Activities
23305444	10.1021/jm301781p	Receptor-type tyrosine-protein phosphatase C	1
23713581	10.1021/jm400248c	Tyrosine-protein phosphatase non-receptor type 22	1
23305444	10.1021/jm301781p	Tyrosine-protein phosphatase non-receptor type 1	1
23305444	10.1021/jm301781p	Low molecular weight protein-tyrosine phosphatase A	1
23305444	10.1021/jm301781p	Unchecked	1
23305444	10.1021/jm301781p	Tyrosine-protein phosphatase non-receptor type 2	1
23305444	10.1021/jm301781p	Tyrosine-protein phosphatase non-receptor type 6	1
23305444	10.1021/jm301781p	Tyrosine-protein phosphatase non-receptor type 11	1
23305444	10.1021/jm301781p	Tyrosine-protein phosphatase non-receptor type 22	1
23305444	10.1021/jm301781p	Tyrosine-protein phosphatase non-receptor type 9	1
23305444	10.1021/jm301781p	Receptor-type tyrosine-protein phosphatase gamma	1
23305444	10.1021/jm301781p	Dual specificity protein phosphatase 3	1
23305444	10.1021/jm301781p	Tyrosine-protein phosphatase non-receptor type 13	1
23305444	10.1021/jm301781p	Tyrosine-protein phosphatase non-receptor type 7	1
23305444	10.1021/jm301781p	Laforin	1
23305444	10.1021/jm301781p	Dual specificity protein phosphatase 22	1
23305444	10.1021/jm301781p	Low molecular weight phosphotyrosine protein phosphatase	1
23305444	10.1021/jm301781p	Dual specificity protein phosphatase CDC14A	1
23305444	10.1021/jm301781p	Receptor-type tyrosine-protein phosphatase alpha	1
23305444	10.1021/jm301781p	Receptor-type tyrosine-protein phosphatase F	1

Data from ChEMBL 36 via Core Engine