Compound Detail

CHEMBL2316896

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O=C(O)c1cc2c(CCc3ccc(Oc4ccccc4)cc3)c(-c3ccccc3)oc2cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2316896
Phase	Preclinical
Structure Type	MOL
InChI Key	NPVWJWIWAAMACP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

450.5

MW (Da)

7.08

ALogP

HBA

HBD

79.9

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C29H22O5
MW	450.49
Aromatic Rings	5
Heavy Atoms	34
NP-Likeness	0.23

Activity Summary

IC50 10 meas. best 5.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.96	5.96	1100.0	1
Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889	IC50	5.66	5.66	2200.0	1
Low molecular weight protein-tyrosine phosphatase A CHEMBL4542	IC50	5.47	5.47	3400.0	1
Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864	IC50	5.44	5.44	3600.0	1
Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166	IC50	5.43	5.43	3700.0	1
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	5.2	5.2	6300.0	1
Tyrosine-protein phosphatase non-receptor type 9 CHEMBL6117	IC50	5.11	5.11	7700.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	5.1	5.1	8000.0	1
Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807	IC50	4.93	4.93	11800.0	1
Receptor-type tyrosine-protein phosphatase C CHEMBL3243	IC50	4.85	4.85	14200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1100.0	nM	5.96	Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli usin...	23305444
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	2200.0	nM	5.66	Inhibition of LYP (unknown origin) expressed in Escherichia coli using pNPP subs...	23305444
Low molecular weight protein-tyrosine phosphatase A	IC50	=	3400.0	nM	5.47	Inhibition of Mycobacterium tuberculosis PTPA 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 6	IC50	=	3700.0	nM	5.43	Inhibition of SHP1 (unknown origin) expressed in Escherichia coli using pNPP sub...	23305444
Dual specificity protein phosphatase 3	IC50	=	6300.0	nM	5.2	Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP subs...	23305444
Tyrosine-protein phosphatase non-receptor type 9	IC50	=	7700.0	nM	5.11	Inhibition of PTPMEG2 (unknown origin) expressed in Escherichia coli using pNPP ...	23305444
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	8000.0	nM	5.1	Inhibition of PTP1B (unknown origin) expressed in Escherichia coli using pNPP su...	23305444
Tyrosine-protein phosphatase non-receptor type 2	IC50	=	11800.0	nM	4.93	Inhibition of TCPTP (unknown origin) expressed in Escherichia coli using pNPP su...	23305444
Receptor-type tyrosine-protein phosphatase C	IC50	=	14200.0	nM	4.85	Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP sub...	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	Tyrosine-protein phosphatase non-receptor type 1	1
23305444	10.1021/jm301781p	Unchecked	1
23305444	10.1021/jm301781p	Low molecular weight protein-tyrosine phosphatase A	1

Data from ChEMBL 36 via Core Engine