Compound Detail

CHEMBL2316905

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2316905
Phase	Preclinical
Structure Type	MOL
InChI Key	HGVQYZBTBWAEFA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

388.8

MW (Da)

5.56

ALogP

HBA

HBD

70.7

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H13ClO4
MW	388.81
Aromatic Rings	4
Heavy Atoms	28
NP-Likeness	-0.18

Activity Summary

IC50 12 meas. best 6.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.89	6.89	130.0	1
Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889	IC50	6.0	6.0	990.0	3
Low molecular weight protein-tyrosine phosphatase A CHEMBL4542	IC50	5.96	5.96	1100.0	1
Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864	IC50	5.64	5.64	2300.0	1
Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166	IC50	5.47	5.47	3400.0	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	5.2	5.2	6300.0	1
Receptor-type tyrosine-protein phosphatase C CHEMBL3243	IC50	5.05	5.05	9000.0	1
Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807	IC50	5.0	5.0	10000.0	1
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	4.8	4.8	16000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	130.0	nM	6.89	Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli usin...	23305444
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	990.0	nM	6.0	Inhibition of LYP (unknown origin) expressed in Escherichia coli using pNPP subs...	23305444
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	1000.0	nM	6.0	Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 294) (unknown o...	23713581
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	1000.0	nM	6.0	Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown o...	23713581
Low molecular weight protein-tyrosine phosphatase A	IC50	=	1100.0	nM	5.96	Inhibition of Mycobacterium tuberculosis PTPA expressed in Escherichia coli usin...	23305444
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	2300.0	nM	5.64	Inhibition of SHP2 (unknown origin) expressed in Escherichia coli using pNPP sub...	23305444
Tyrosine-protein phosphatase non-receptor type 6	IC50	=	3400.0	nM	5.47	Inhibition of SHP1 (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	=	6300.0	nM	5.2	Inhibition of PTP1B (unknown origin) expressed in Escherichia coli using pNPP su...	23305444
Receptor-type tyrosine-protein phosphatase C	IC50	=	9000.0	nM	5.05	Inhibition of CD45 (unknown origin) expressed in Escherichia coli using pNPP sub...	23305444
Tyrosine-protein phosphatase non-receptor type 2	IC50	=	10000.0	nM	5.0	Inhibition of TCPTP (unknown origin) expressed in Escherichia coli using pNPP su...	23305444
Dual specificity protein phosphatase 3	IC50	=	16000.0	nM	4.8	Inhibition of VHR (unknown origin) expressed in Escherichia coli using pNPP subs...	23305444

Literature References

PubMed	DOI	Target Context	# Activities
23713581	10.1021/jm400248c	Tyrosine-protein phosphatase non-receptor type 22	2
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

Data from ChEMBL 36 via Core Engine