Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2316909

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cccc(C#Cc2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2316909
Phase Preclinical
Structure Type MOL
InChI Key LMUDZCADMSVBHA-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
4.91
ALogP
4
HBA
2
HBD
79.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H16O5
MW 384.39
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.07

Activity Summary

IC50 6 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.27 6.27 540.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 4.77 4.77 17000.0 2
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 IC50 4.47 4.47 34000.0 1
Low molecular weight protein-tyrosine phosphatase A
CHEMBL4542
 IC50 4.47 4.47 34000.0 1
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 4.42 4.42 38000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 540.0 nM 6.27 Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli usin... 23305444
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 17000.0 nM 4.77 Inhibition of LYP (unknown origin) expressed in Escherichia coli using pNPP subs... 23305444
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 17000.0 nM 4.77 Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown o... 23713581
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 34000.0 nM 4.47 Inhibition of SHP1 (unknown origin) expressed in Escherichia coli using pNPP sub... 23305444
Low molecular weight protein-tyrosine phosphatase A IC50 = 34000.0 nM 4.47 Inhibition of Mycobacterium tuberculosis PTPA expressed in Escherichia coli usin... 23305444
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 38000.0 nM 4.42 Inhibition of SHP2 (unknown origin) expressed in Escherichia coli using pNPP sub... 23305444

Literature References

PubMed DOI Target Context # Activities
23305444 10.1021/jm301781p Dual specificity protein phosphatase 3 1
23305444 10.1021/jm301781p Receptor-type tyrosine-protein phosphatase C 1
23305444 10.1021/jm301781p Tyrosine-protein phosphatase non-receptor type 9 1
23305444 10.1021/jm301781p Tyrosine-protein phosphatase non-receptor type 22 1
23305444 10.1021/jm301781p Tyrosine-protein phosphatase non-receptor type 11 1
23305444 10.1021/jm301781p Tyrosine-protein phosphatase non-receptor type 6 1
23305444 10.1021/jm301781p Tyrosine-protein phosphatase non-receptor type 2 1
23305444 10.1021/jm301781p Unchecked 1
23305444 10.1021/jm301781p Low molecular weight protein-tyrosine phosphatase A 1
23305444 10.1021/jm301781p Tyrosine-protein phosphatase non-receptor type 1 1
23713581 10.1021/jm400248c Tyrosine-protein phosphatase non-receptor type 22 1

Data from ChEMBL 36 via Core Engine