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

CHEMBL50627

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
O=C1C(=O)c2cccnc2-c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50627
Phase Preclinical
Structure Type MOL
InChI Key GNSWJLXJCZFOPN-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

209.2
MW (Da)
2.13
ALogP
3
HBA
0
HBD
47.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H7NO2
MW 209.20
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness 0.06

Activity Summary

IC50 8 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-cell
CHEMBL614309
 IC50 6.7 6.7 200.0 1
Cathepsin S
CHEMBL2954
 IC50 6.4 6.4 400.0 1
Procathepsin L
CHEMBL3837
 IC50 6.22 6.22 600.0 1
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 6.0 5.7175 1000.0 4
Tyrosine-protein phosphatase non-receptor type 13
CHEMBL2976
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-cell IC50 = 200.0 nM 6.7 In vitro inhibition of human T-cell proliferation 11356112
Cathepsin S IC50 = 400.0 nM 6.4 Inhibitory concentration against Cathepsin S 11356112
Procathepsin L IC50 = 600.0 nM 6.22 Inhibitory concentration against Cathepsin L 11356112
Receptor-type tyrosine-protein phosphatase C IC50 = 1000.0 nM 6.0 In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyros... 11356112
Receptor-type tyrosine-protein phosphatase C IC50 = 1400.0 nM 5.85 Inhibitory concentration against CD45 protein-tyrosine phosphatase pNPP 11356112
Receptor-type tyrosine-protein phosphatase C IC50 = 3100.0 nM 5.51 Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10 ... 11356112
Receptor-type tyrosine-protein phosphatase C IC50 = 3100.0 nM 5.51 Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10 ... 11356112
Tyrosine-protein phosphatase non-receptor type 13 IC50 = 14000.0 nM 4.85 Inhibitory concentration against FAP-1 pNPP 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
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine