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Compound Detail

CHEMBL81793

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Nc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(O)c1)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL81793
Phase Preclinical
Structure Type MOL
InChI Key YTEMZGPXJPZZOI-LFYBBSHMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
2.14
ALogP
5
HBA
3
HBD
100.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11NO4
MW 281.27
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.36

Activity Summary

IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Lck IC50 = 600.0 nM 6.22 Inhibition of p56 Lck tyrosine kinase 9873567

Literature References

PubMed DOI Target Context # Activities
9873567 10.1016/s0960-894x(98)00445-4 Tyrosine-protein kinase Lck 1

Data from ChEMBL 36 via Core Engine