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Compound Detail

CHEMBL4552253

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CSc1c(N)cc(O)c(O)c1/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4552253
Phase Preclinical
Structure Type MOL
InChI Key JAUYVHBGPOORII-NSCUHMNNSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

241.3
MW (Da)
1.50
ALogP
5
HBA
4
HBD
103.8
PSA (Ų)
0.21
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H11NO4S
MW 241.27
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.74

Activity Summary

IC50 3 meas. best 4.57
Kd 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.57 4.57 27000.0 1
NCI-H1373
CHEMBL4296389
 IC50 4.55 4.55 28000.0 1
NCI-H226
CHEMBL614740
 IC50 4.19 4.19 65000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 27000.0 nM 4.57 Growth inhibition of human A549 cells incubated for 3 days -
NCI-H1373 IC50 = 28000.0 nM 4.55 Growth inhibition of human NCI-H1373 cells incubated for 3 days -
NCI-H226 IC50 = 65000.0 nM 4.19 Growth inhibition of human NCI-H226 cells incubated for 3 days -

Data from ChEMBL 36 via Core Engine