Compound Detail

CHEMBL2316895

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O=C(O)c1cc2c(CCc3ccc(OC(F)(F)F)cc3)c(-c3ccccc3)oc2cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2316895
Phase	Preclinical
Structure Type	MOL
InChI Key	MNEMOJGJWIZPMH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

442.4

MW (Da)

6.19

ALogP

HBA

HBD

79.9

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H17F3O5
MW	442.39
Aromatic Rings	4
Heavy Atoms	32
NP-Likeness	0.06

Activity Summary

IC50 10 meas. best 5.47

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.47	5.47	3400.0	1
Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889	IC50	5.39	5.39	4100.0	1
Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864	IC50	5.28	5.28	5200.0	1
Low molecular weight protein-tyrosine phosphatase A CHEMBL4542	IC50	5.28	5.28	5200.0	1
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	5.17	5.17	6700.0	1
Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166	IC50	5.15	5.15	7100.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	5.08	5.08	8400.0	1
Tyrosine-protein phosphatase non-receptor type 9 CHEMBL6117	IC50	5.08	5.08	8400.0	1
Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807	IC50	5.05	5.05	8900.0	1
Receptor-type tyrosine-protein phosphatase C CHEMBL3243	IC50	4.72	4.72	18900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	3400.0	nM	5.47	Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli usin...	23305444
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	4100.0	nM	5.39	Inhibition of LYP (unknown origin) expressed in Escherichia coli using pNPP subs...	23305444
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	5200.0	nM	5.28	Inhibition of SHP2 (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
Dual specificity protein phosphatase 3	IC50	=	6700.0	nM	5.17	Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP subs...	23305444
Tyrosine-protein phosphatase non-receptor type 6	IC50	=	7100.0	nM	5.15	Inhibition of SHP1 (unknown origin) expressed in Escherichia coli using pNPP sub...	23305444
Tyrosine-protein phosphatase non-receptor type 9	IC50	=	8400.0	nM	5.08	Inhibition of PTPMEG2 (unknown origin) expressed in Escherichia coli using pNPP ...	23305444
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	8400.0	nM	5.08	Inhibition of PTP1B (unknown origin) expressed in Escherichia coli using pNPP su...	23305444
Tyrosine-protein phosphatase non-receptor type 2	IC50	=	8900.0	nM	5.05	Inhibition of TCPTP (unknown origin) expressed in Escherichia coli using pNPP su...	23305444
Receptor-type tyrosine-protein phosphatase C	IC50	=	18900.0	nM	4.72	Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP sub...	23305444

Literature References

PubMed	DOI	Target Context	# Activities
23305444	10.1021/jm301781p	Unchecked	7
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	Tyrosine-protein phosphatase non-receptor type 1	1
23305444	10.1021/jm301781p	Low molecular weight protein-tyrosine phosphatase A	1

Data from ChEMBL 36 via Core Engine