Compound Detail

CHEMBL4290098

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CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](c3ccc(O)cc3O)CC(C)=C[C@H]2c2c(O)cc(O)c3c(=O)c(CC=C(C)C)c(-c4ccc(O)cc4O)oc23)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4290098
Phase	Preclinical
Structure Type	MOL
InChI Key	DKBPTKFKCCNXNH-JMBMPLIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

760.8

MW (Da)

8.84

ALogP

HBA

HBD

209.1

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 6 meas. best 6.44

Kd 2 meas. best 6.07

Ki 1 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphotyrosine protein phosphatase CHEMBL4295521	Ki	6.7	6.7	200.0	1
Phosphotyrosine protein phosphatase CHEMBL4295521	IC50	6.44	6.44	360.0	2
Phosphotyrosine protein phosphatase CHEMBL4295521	Kd	6.07	6.035	850.0	2
Low molecular weight protein-tyrosine phosphatase A CHEMBL4542	IC50	5.83	5.83	1490.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	5.59	5.59	2540.0	1
Tyrosine-protein phosphatase non-receptor type 12 CHEMBL3236	IC50	5.28	5.28	5220.0	1
Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889	IC50	4.93	4.93	11750.0	1

Parameter	Value	Units	Species
Ka	1.2	10'6/M	Mycobacterium tuberculosis
Ka	1.0	10'6/M	Mycobacterium tuberculosis

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphotyrosine protein phosphatase	Ki	=	200.0	nM	6.7	Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as s...	29275228
Phosphotyrosine protein phosphatase	IC50	=	363.08	nM	6.44	Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as s...	29275228
Phosphotyrosine protein phosphatase	IC50	=	360.0	nM	6.44	Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as s...	29275228
Phosphotyrosine protein phosphatase	Kd	=	850.0	nM	6.07	Binding affinity to Mycobacterium tuberculosis PtpB by fluorescence based assay	29275228
Phosphotyrosine protein phosphatase	Kd	=	1000.0	nM	6.0	Binding affinity to Mycobacterium tuberculosis PtpB by UV-VIS spectrophotometric...	29275228
Low molecular weight protein-tyrosine phosphatase A	IC50	=	1490.0	nM	5.83	Inhibition of Mycobacterium tuberculosis PtpA using p-nitrophenyl phosphate as s...	29275228
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	2540.0	nM	5.59	Inhibition of human PTP1B using p-nitrophenyl phosphate as substrate preincubate...	29275228
Tyrosine-protein phosphatase non-receptor type 12	IC50	=	5220.0	nM	5.28	Inhibition of PTP-PEST (unknown origin) using p-nitrophenyl phosphate as substra...	29275228
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	11750.0	nM	4.93	Inhibition of LYP (unknown origin) using p-nitrophenyl phosphate as substrate pr...	29275228

PubMed	DOI	Target Context	# Activities
29275228	10.1016/j.ejmech.2017.11.087	Phosphotyrosine protein phosphatase	13
29275228	10.1016/j.ejmech.2017.11.087	Unchecked	4
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	Tyrosine-protein phosphatase non-receptor type 1	1
29275228	10.1016/j.ejmech.2017.11.087	Low molecular weight protein-tyrosine phosphatase A	1
38640870	10.1016/j.ejmech.2024.116401	Staphylococcus aureus	1
38640870	10.1016/j.ejmech.2024.116401	Enterococcus faecalis	1

Data from ChEMBL 36 via Core Engine