Compound Detail

CHEMBL2396718

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CCCNC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2396718
Phase	Preclinical
Structure Type	MOL
InChI Key	ZAKVHDWXAFAMTH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

503.9

MW (Da)

5.46

ALogP

HBA

HBD

109.0

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C28H22ClNO6
MW	503.94
Aromatic Rings	4
Heavy Atoms	36
NP-Likeness	-0.67

Activity Summary

IC50 19 meas. best 6.77

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889	IC50	6.77	6.77	171.0	1
Low molecular weight phosphotyrosine protein phosphatase CHEMBL4903	IC50	6.47	6.47	340.0	1
Tyrosine-protein phosphatase non-receptor type 13 CHEMBL2976	IC50	6.41	6.41	390.0	1
Receptor-type tyrosine-protein phosphatase beta CHEMBL2706	IC50	6.33	6.33	470.0	1
Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864	IC50	6.25	6.25	560.0	1
Tyrosine-protein phosphatase non-receptor type 9 CHEMBL6117	IC50	6.23	6.23	590.0	1
Tyrosine-protein phosphatase non-receptor type 12 CHEMBL3236	IC50	6.1	6.1	800.0	1
Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166	IC50	6.04	6.04	910.0	1
Tyrosine-protein phosphatase non-receptor type 3 CHEMBL2396509	IC50	5.8	5.8	1600.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	5.77	5.77	1700.0	1
Dual specificity protein phosphatase 15 CHEMBL2396507	IC50	5.54	5.54	2900.0	1
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	5.52	5.52	3000.0	1
Receptor-type tyrosine-protein phosphatase C CHEMBL3243	IC50	5.5	5.5	3200.0	1
Dual specificity protein phosphatase 23 CHEMBL2396506	IC50	5.47	5.47	3400.0	1
Receptor-type tyrosine-protein phosphatase gamma CHEMBL4905	IC50	5.4	5.4	4000.0	1
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	5.23	5.23	5900.0	1
Receptor-type tyrosine-protein phosphatase mu CHEMBL4661	IC50	5.16	5.16	7000.0	1
Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807	IC50	4.95	4.95	11300.0	1
Unchecked CHEMBL612545	IC50	4.52	4.52	30000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	171.0	nM	6.77	Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown o...	23713581
Low molecular weight phosphotyrosine protein phosphatase	IC50	=	340.0	nM	6.47	Inhibition of recombinant LMWPTP (unknown origin) using pNPP as substrate by spe...	23713581
Tyrosine-protein phosphatase non-receptor type 13	IC50	=	390.0	nM	6.41	Inhibition of recombinant FAP-1 (unknown origin) using pNPP as substrate by spec...	23713581
Receptor-type tyrosine-protein phosphatase beta	IC50	=	470.0	nM	6.33	Inhibition of recombinant PTPbeta (unknown origin) using pNPP as substrate by sp...	23713581
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	560.0	nM	6.25	Inhibition of recombinant SHP-2 (unknown origin) using pNPP as substrate by spec...	23713581
Tyrosine-protein phosphatase non-receptor type 9	IC50	=	590.0	nM	6.23	Inhibition of recombinant PTP-MEG2 (unknown origin) using pNPP as substrate by s...	23713581
Tyrosine-protein phosphatase non-receptor type 12	IC50	=	800.0	nM	6.1	Inhibition of recombinant PTP-PEST (unknown origin) using pNPP as substrate by s...	23713581
Tyrosine-protein phosphatase non-receptor type 6	IC50	=	910.0	nM	6.04	Inhibition of recombinant SHP-1 (unknown origin) using pNPP as substrate by spec...	23713581
Tyrosine-protein phosphatase non-receptor type 3	IC50	=	1600.0	nM	5.8	Inhibition of recombinant PTPH1 (unknown origin) using pNPP as substrate by spec...	23713581
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	1700.0	nM	5.77	Inhibition of recombinant PTP1B (unknown origin) using pNPP as substrate by spec...	23713581
Dual specificity protein phosphatase 15	IC50	=	2900.0	nM	5.54	Inhibition of recombinant VHX (unknown origin) using pNPP as substrate by spectr...	23713581
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	3000.0	nM	5.52	Inhibition of recombinant HEPTP (unknown origin) using pNPP as substrate by spec...	23713581
Receptor-type tyrosine-protein phosphatase C	IC50	=	3200.0	nM	5.5	Inhibition of recombinant CD45 (unknown origin) using pNPP as substrate by spect...	23713581
Dual specificity protein phosphatase 23	IC50	=	3400.0	nM	5.47	Inhibition of recombinant VHZ (unknown origin) using pNPP as substrate by spectr...	23713581
Receptor-type tyrosine-protein phosphatase gamma	IC50	=	4000.0	nM	5.4	Inhibition of recombinant PTPgamma (unknown origin) using pNPP as substrate by s...	23713581
Dual specificity protein phosphatase 3	IC50	=	5900.0	nM	5.23	Inhibition of recombinant VHR (unknown origin) using pNPP as substrate by spectr...	23713581
Receptor-type tyrosine-protein phosphatase mu	IC50	=	7000.0	nM	5.16	Inhibition of recombinant PTPmu (unknown origin) using pNPP as substrate by spec...	23713581
Tyrosine-protein phosphatase non-receptor type 2	IC50	=	11300.0	nM	4.95	Inhibition of recombinant TCPTP (unknown origin) using pNPP as substrate by spec...	23713581
Unchecked	IC50	=	30000.0	nM	4.52	Inhibition of recombinant CDC14 (unknown origin) using pNPP as substrate by spec...	23713581

Literature References

PubMed	DOI	Target Context	# Activities
23713581	10.1021/jm400248c	Receptor-type tyrosine-protein phosphatase epsilon	1
23713581	10.1021/jm400248c	Tyrosine-protein phosphatase non-receptor type 22	1
23713581	10.1021/jm400248c	Tyrosine-protein phosphatase non-receptor type 7	1
23713581	10.1021/jm400248c	Tyrosine-protein phosphatase non-receptor type 9	1
23713581	10.1021/jm400248c	Tyrosine-protein phosphatase non-receptor type 13	1
23713581	10.1021/jm400248c	Tyrosine-protein phosphatase non-receptor type 12	1
23713581	10.1021/jm400248c	Tyrosine-protein phosphatase non-receptor type 3	1
23713581	10.1021/jm400248c	Receptor-type tyrosine-protein phosphatase C	1
23713581	10.1021/jm400248c	Receptor-type tyrosine-protein phosphatase F	1
23713581	10.1021/jm400248c	Receptor-type tyrosine-protein phosphatase alpha	1
23713581	10.1021/jm400248c	Receptor-type tyrosine-protein phosphatase beta	1
23713581	10.1021/jm400248c	Low molecular weight phosphotyrosine protein phosphatase	1
23713581	10.1021/jm400248c	Receptor-type tyrosine-protein phosphatase gamma	1
23713581	10.1021/jm400248c	Receptor-type tyrosine-protein phosphatase mu	1
23713581	10.1021/jm400248c	Receptor-type tyrosine-protein phosphatase S	1
23713581	10.1021/jm400248c	Laforin	1
23713581	10.1021/jm400248c	Dual specificity protein phosphatase 3	1
23713581	10.1021/jm400248c	Dual specificity protein phosphatase 15	1
23713581	10.1021/jm400248c	Dual specificity protein phosphatase 23	1
23713581	10.1021/jm400248c	Dual specificity protein phosphatase 6	1

Data from ChEMBL 36 via Core Engine