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Compound Detail

CHEMBL50878

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O=C(Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)c1ccccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50878
Phase Preclinical
Structure Type MOL
InChI Key BYGWCJMXSGBHQK-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

345.3
MW (Da)
4.12
ALogP
3
HBA
1
HBD
63.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H12FNO3
MW 345.33
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.11

Activity Summary

IC50 10 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Procathepsin L
CHEMBL3837
 IC50 6.4 6.4 400.0 1
Tyrosine-protein phosphatase non-receptor type 13
CHEMBL2976
 IC50 6.22 5.46 600.0 2
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 6.22 5.59 600.0 4
T-cell
CHEMBL614309
 IC50 5.51 5.51 3100.0 1
Cathepsin S
CHEMBL2954
 IC50 5.05 5.05 9000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Procathepsin L IC50 = 400.0 nM 6.4 Inhibitory concentration against Cathepsin L 11356112
Receptor-type tyrosine-protein phosphatase C IC50 = 600.0 nM 6.22 In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyros... 11356112
Receptor-type tyrosine-protein phosphatase C IC50 = 600.0 nM 6.22 Inhibitory concentration against CD45 protein-tyrosine phosphatase pNPP 11356112
Tyrosine-protein phosphatase non-receptor type 13 IC50 = 600.0 nM 6.22 Inhibitory concentration against FAP-1 pNPP 11356112
T-cell IC50 = 3100.0 nM 5.51 In vitro inhibition of human T-cell proliferation 11356112
Cathepsin S IC50 = 9000.0 nM 5.05 Inhibitory concentration against Cathepsin S 11356112
Receptor-type tyrosine-protein phosphatase C IC50 = 11000.0 nM 4.96 Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10 ... 11356112
Receptor-type tyrosine-protein phosphatase C IC50 = 11000.0 nM 4.96 Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10 ... 11356112
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 18000.0 nM 4.75 Inhibitory concentration against PTP1B using lck as substrate 11356112
Tyrosine-protein phosphatase non-receptor type 13 IC50 = 20000.0 nM 4.7 Inhibitory concentration against FAP-1 using lck-10 mer as substrate 11356112

Literature References

PubMed DOI Target Context # Activities
11356112 10.1021/jm000447i Receptor-type tyrosine-protein phosphatase C 4
11356112 10.1021/jm000447i T-cell 2
11356112 10.1021/jm000447i Tyrosine-protein phosphatase non-receptor type 13 2
11356112 10.1021/jm000447i Tyrosine-protein phosphatase non-receptor type 1 1
11356112 10.1021/jm000447i Cathepsin B 1
11356112 10.1021/jm000447i Procathepsin L 1
11356112 10.1021/jm000447i Cathepsin S 1

Data from ChEMBL 36 via Core Engine