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Compound Detail

CHEMBL1546228

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O=C1C=CC(=NNc2ccccc2)C=CC1=O

Basic Information

ChEMBL ID CHEMBL1546228
Phase Preclinical
Structure Type MOL
InChI Key FANCAJKOSFUJAW-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

226.2
MW (Da)
1.72
ALogP
4
HBA
1
HBD
58.5
PSA (Ų)
0.62
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 C13H10N2O2
MW 226.24
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.54

Activity Summary

EC50 8 meas. best 6.62
IC50 1 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
EC50 6.62 6.62 237.0 1
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
EC50 6.06 5.84 879.0 3
Serine/threonine-protein phosphatase
CHEMBL1293271
EC50 5.61 5.61 2468.0 1
Streptococcus sp. 'group A'
CHEMBL612389
EC50 5.54 5.54 2857.0 1
Streptokinase A
CHEMBL1293228
EC50 5.45 5.45 3514.0 1
Streptococcus
CHEMBL612313
EC50 5.02 5.02 9574.0 1
NS3
CHEMBL1293269
IC50 4.9 4.9 12629.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
21459001 10.1016/j.bmc.2011.03.012 Unchecked 1

Data from ChEMBL 36 via Core Engine