Compound Detail

CHEMBL4279417

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CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c([C@@H]3C=C(C)C[C@H](c4ccc(O)cc4O)[C@H]3C(=O)c3ccc(O)cc3O)c(O)cc(O)c2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4279417
Phase	Preclinical
Structure Type	MOL
InChI Key	APPXYONGBIXGRO-QPFJYYDMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

692.7

MW (Da)

7.33

ALogP

HBA

HBD

209.1

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C40H36O11
MW	692.72
Aromatic Rings	5
Heavy Atoms	51
NP-Likeness	1.76

Activity Summary

IC50 6 meas. best 6.08

Kd 3 meas. best 6.16

Ki 2 meas. best 6.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	Ki	6.7	6.7	200.0	1
Phosphotyrosine protein phosphatase CHEMBL4295521	Ki	6.41	6.41	390.0	1
Phosphotyrosine protein phosphatase CHEMBL4295521	Kd	6.16	5.9	700.0	3
Phosphotyrosine protein phosphatase CHEMBL4295521	IC50	6.08	6.08	830.0	2
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	5.34	5.34	4560.0	1
Low molecular weight protein-tyrosine phosphatase A CHEMBL4542	IC50	5.23	5.23	5890.0	1
Tyrosine-protein phosphatase non-receptor type 12 CHEMBL3236	IC50	4.91	4.91	12410.0	1
Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889	IC50	4.73	4.73	18530.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Ka	3.5	10'5/M	Mycobacterium tuberculosis
Ka	1.4	10'6/M	Mycobacterium tuberculosis
Ka	1.0	10'6/M	Mycobacterium tuberculosis

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 1	Ki	=	200.0	nM	6.7	Non-competitive inhibition of human PTP1B using p-nitrophenyl phosphate as subst...	29275228
Phosphotyrosine protein phosphatase	Ki	=	390.0	nM	6.41	Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as s...	29275228
Phosphotyrosine protein phosphatase	Kd	=	700.0	nM	6.16	Binding affinity to Mycobacterium tuberculosis PtpB by fluorescence based assay	29275228
Phosphotyrosine protein phosphatase	IC50	=	831.76	nM	6.08	Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as s...	29275228
Phosphotyrosine protein phosphatase	IC50	=	830.0	nM	6.08	Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as s...	29275228
Phosphotyrosine protein phosphatase	Kd	=	1000.0	nM	6.0	Binding affinity to Mycobacterium tuberculosis PtpB by UV-VIS spectrophotometric...	29275228
Phosphotyrosine protein phosphatase	Kd	=	2900.0	nM	5.54	Binding affinity to Mycobacterium tuberculosis PtpB by ITC method	29275228
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	4560.0	nM	5.34	Inhibition of human PTP1B using p-nitrophenyl phosphate as substrate preincubate...	29275228
Low molecular weight protein-tyrosine phosphatase A	IC50	=	5890.0	nM	5.23	Inhibition of Mycobacterium tuberculosis PtpA using p-nitrophenyl phosphate as s...	29275228
Tyrosine-protein phosphatase non-receptor type 12	IC50	=	12410.0	nM	4.91	Inhibition of PTP-PEST (unknown origin) using p-nitrophenyl phosphate as substra...	29275228
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	18530.0	nM	4.73	Inhibition of LYP (unknown origin) using p-nitrophenyl phosphate as substrate pr...	29275228

Literature References

PubMed	DOI	Target Context	# Activities
29275228	10.1016/j.ejmech.2017.11.087	Phosphotyrosine protein phosphatase	16
29275228	10.1016/j.ejmech.2017.11.087	Unchecked	5
29275228	10.1016/j.ejmech.2017.11.087	Tyrosine-protein phosphatase non-receptor type 1	3
29275228	10.1016/j.ejmech.2017.11.087	Mycobacterium tuberculosis	2
29275228	10.1016/j.ejmech.2017.11.087	THP-1	1
29275228	10.1016/j.ejmech.2017.11.087	Tyrosine-protein phosphatase non-receptor type 12	1
29275228	10.1016/j.ejmech.2017.11.087	Tyrosine-protein phosphatase non-receptor type 22	1
29275228	10.1016/j.ejmech.2017.11.087	Low molecular weight protein-tyrosine phosphatase A	1

Data from ChEMBL 36 via Core Engine