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Compound Detail

CHEMBL117869

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COC(=O)c1c(O)cccc1OC/C=C/c1ccc(F)c(-c2cc(C(=O)O)no2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117869
Phase Preclinical
Structure Type MOL
InChI Key QKHWJUMLYAYZFS-ONEGZZNKSA-N
2
Targets
16
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
3.76
ALogP
7
HBA
2
HBD
119.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16FNO7
MW 413.36
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.43

Activity Summary

Ki 13 meas. best 5.2
IC50 3 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 5.2 5.1657 6309.6 7
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL3336
 Ki 5.16 5.16 6900.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.16 5.16 6900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 Ki = 6309.57 nM 5.2 Inhibition of PTP1B 19385614
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 6900.0 nM 5.16 Inhibition of human PTP1B (1 to 288 residues) expressed in Escherichia coli BL21... 27353889
Tyrosine-protein phosphatase non-receptor type 1 Ki = 6900.0 nM 5.16 Binding affinity for Protein-tyrosine phosphatase 1B 15214773
Tyrosine-protein phosphatase non-receptor type 1 Ki = 6900.0 nM 5.16 Binding affinity for mouse protein-tyrosine phosphatase 1B (PTP1B) expressed in ... 15482920
Tyrosine-protein phosphatase non-receptor type 1 Ki = 6900.0 nM 5.16 Inhibition of PTP1B 20153651
Tyrosine-protein phosphatase non-receptor type 1 Ki = 6900.0 nM 5.16 Inhibition of human recombinant PTP1B expressed in Escherichia coli using para-n... 22424978
Tyrosine-protein phosphatase non-receptor type 1 Ki = 6918.31 nM 5.16 Inhibition of PTP1B (unknown origin) -
Tyrosine-protein phosphatase non-receptor type 1 Ki = 6900.0 nM 5.16 Inhibition of PTP1B (unknown origin) -
Tyrosine-protein phosphatase non-receptor type 1 Ki = 7000.0 nM 5.16 Inhibition of PTP1B (unknown origin) using pNPP as substrate measured every 30 s... 32539387

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-010-9365-7 Tyrosine-protein phosphatase non-receptor type 1 2
22424978 10.1016/j.bmcl.2012.02.070 Tyrosine-protein phosphatase non-receptor type 2 1
32871344 10.1016/j.ejmech.2020.112742 Unchecked 1
32871344 10.1016/j.ejmech.2020.112742 Tyrosine-protein phosphatase non-receptor type 1 1
32539387 10.1021/acs.jmedchem.0c00242 Tyrosine-protein phosphatase non-receptor type 1 1
27353889 10.1016/j.bmc.2016.06.035 Unchecked 1
27353889 10.1016/j.bmc.2016.06.035 Tyrosine-protein phosphatase non-receptor type 2 1
27353889 10.1016/j.bmc.2016.06.035 Tyrosine-protein phosphatase non-receptor type 1 1
- 10.6019/CHEMBL3301361 No relevant target 1
22424978 10.1016/j.bmcl.2012.02.070 Caco-2 1
15214773 10.1021/jm040031v Tyrosine-protein phosphatase non-receptor type 1 1
22424978 10.1016/j.bmcl.2012.02.070 Tyrosine-protein phosphatase non-receptor type 1 1
20153651 10.1016/j.bmc.2010.01.055 Tyrosine-protein phosphatase non-receptor type 2 1
20153651 10.1016/j.bmc.2010.01.055 Tyrosine-protein phosphatase non-receptor type 1 1
19385614 10.1021/jm801444x Tyrosine-protein phosphatase non-receptor type 1 1
17931864 10.1016/j.bmcl.2007.09.069 Tyrosine-protein phosphatase non-receptor type 1 1
15482920 10.1016/j.bmcl.2004.08.063 Tyrosine-protein phosphatase non-receptor type 2 1
15482920 10.1016/j.bmcl.2004.08.063 Tyrosine-protein phosphatase non-receptor type 1 1
13678400 10.1021/jm034122o Tyrosine-protein phosphatase non-receptor type 2 1

Data from ChEMBL 36 via Core Engine