Compound Detail

CHEMBL324232

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O=C(O)[C@@H](Cc1ccccc1)Oc1c(Br)cc(-c2c3ccccc3c(Br)c3oc4ccccc4c23)cc1Br

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL324232
Phase	Preclinical
Structure Type	MOL
InChI Key	WWEKHDAAECLWTK-RUZDIDTESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

695.2

MW (Da)

9.77

ALogP

HBA

HBD

59.7

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C31H19Br3O4
MW	695.20
Aromatic Rings	6
Heavy Atoms	38
NP-Likeness	0.42

Activity Summary

IC50 12 meas. best 7.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	7.1	6.83	80.0	4
Receptor-type tyrosine-protein phosphatase F CHEMBL3521	IC50	6.38	6.38	420.0	1
Receptor-type tyrosine-protein phosphatase beta CHEMBL2706	IC50	6.3	6.3	500.0	1
Unchecked CHEMBL612545	IC50	5.68	5.68	2100.0	1
Tyrosine-protein phosphatase non-receptor type 12 CHEMBL3236	IC50	5.66	5.66	2200.0	1
Receptor-type tyrosine-protein phosphatase C CHEMBL3243	IC50	5.2	5.2	6300.0	1
Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166	IC50	5.05	5.05	9000.0	1
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	4.96	4.96	11000.0	1
Receptor-type tyrosine-protein phosphatase alpha CHEMBL3918	IC50	4.89	4.89	13000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	80.0	nM	7.1	The compound was tested in vitro for the inhibitory activity against hPTP1B (hum...	10464006
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	83.0	nM	7.08	The compound was tested for inhibitory activity against recombinant Protein-tyro...	10464006
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	83.0	nM	7.08	Inhibition of human recombinant PTP1B (1 to 321 residues) expressed in Escherich...	32871344
Receptor-type tyrosine-protein phosphatase F	IC50	=	420.0	nM	6.38	The compound was tested in vitro for the inhibitory activity against LAR (human ...	10464006
Receptor-type tyrosine-protein phosphatase beta	IC50	=	500.0	nM	6.3	The compound was tested in vitro for the inhibitory activity against Protein-tyr...	10464006
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	870.0	nM	6.06	Inhibition of GST-tagged recombinant human PTP1B	24148325
Unchecked	IC50	=	2100.0	nM	5.68	The compound was tested in vitro for the inhibitory activity against human HePTP...	10464006
Tyrosine-protein phosphatase non-receptor type 12	IC50	=	2200.0	nM	5.66	The compound was tested in vitro for the inhibitory activity against Protein tyr...	10464006
Receptor-type tyrosine-protein phosphatase C	IC50	=	6300.0	nM	5.2	The compound was tested in vitro for the inhibitory activity against CD45 antige...	10464006
Tyrosine-protein phosphatase non-receptor type 6	IC50	=	9000.0	nM	5.05	The compound was tested in vitro for the inhibitory activity against Protein-tyr...	10464006
Dual specificity protein phosphatase 3	IC50	=	11000.0	nM	4.96	The compound was tested in vitro for the inhibitory activity against Dual specif...	10464006
Receptor-type tyrosine-protein phosphatase alpha	IC50	=	13000.0	nM	4.89	The compound was tested in vitro for the inhibitory activity against Protein-tyr...	10464006

Literature References

PubMed	DOI	Target Context	# Activities
10464006	10.1021/jm990260v	Mus musculus	7
10464006	10.1021/jm990260v	Tyrosine-protein phosphatase non-receptor type 1	2
24148325	10.1016/j.bmcl.2013.10.002	Tyrosine-protein phosphatase non-receptor type 1	2
10464006	10.1021/jm990260v	Receptor-type tyrosine-protein phosphatase F	1
10464006	10.1021/jm990260v	Receptor-type tyrosine-protein phosphatase alpha	1
10464006	10.1021/jm990260v	Receptor-type tyrosine-protein phosphatase C	1
10464006	10.1021/jm990260v	Tyrosine-protein phosphatase non-receptor type 6	1
10464006	10.1021/jm990260v	Receptor-type tyrosine-protein phosphatase beta	1
10464006	10.1021/jm990260v	Tyrosine-protein phosphatase non-receptor type 12	1
10464006	10.1021/jm990260v	Unchecked	1
10464006	10.1021/jm990260v	Dual specificity protein phosphatase 3	1
32871344	10.1016/j.ejmech.2020.112742	Tyrosine-protein phosphatase non-receptor type 1	1

Data from ChEMBL 36 via Core Engine