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Compound Detail

CHEMBL4291588

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CC1=C[C@@H](c2c(O)ccc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)c2O)[C@H](C(=O)c2ccc(O)cc2O)[C@@H](c2ccc(O)cc2O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4291588
Phase Preclinical
Structure Type MOL
InChI Key ZEZOBFSLMMTYFF-OSOCTARVSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

626.6
MW (Da)
5.75
ALogP
11
HBA
8
HBD
205.2
PSA (Ų)
0.10
QED
4
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C35H30O11
MW 626.61
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness 1.79

Activity Summary

IC50 6 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 5.33 5.33 4677.4 2
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.1 5.1 7980.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 4.92 4.92 12120.0 1
Low molecular weight protein-tyrosine phosphatase A
CHEMBL4542
 IC50 4.86 4.86 13960.0 1
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 4.73 4.73 18600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphotyrosine protein phosphatase IC50 = 4677.35 nM 5.33 Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as s... 29275228
Phosphotyrosine protein phosphatase IC50 = 4700.0 nM 5.33 Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as s... 29275228
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 7980.0 nM 5.1 Inhibition of human PTP1B using p-nitrophenyl phosphate as substrate preincubate... 29275228
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 12120.0 nM 4.92 Inhibition of LYP (unknown origin) using p-nitrophenyl phosphate as substrate pr... 29275228
Low molecular weight protein-tyrosine phosphatase A IC50 = 13960.0 nM 4.86 Inhibition of Mycobacterium tuberculosis PtpA using p-nitrophenyl phosphate as s... 29275228
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 18600.0 nM 4.73 Inhibition of PTP-PEST (unknown origin) using p-nitrophenyl phosphate as substra... 29275228

Literature References

PubMed DOI Target Context # Activities
29275228 10.1016/j.ejmech.2017.11.087 Unchecked 4
29275228 10.1016/j.ejmech.2017.11.087 Phosphotyrosine protein phosphatase 2
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

Data from ChEMBL 36 via Core Engine