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Compound Detail

CHEMBL4529653

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CCOC(=O)/C=C/c1c(O)c(OC)cc(N)c1SC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4529653
Phase Preclinical
Structure Type MOL
InChI Key DCFOPGAGBKGJMG-AATRIKPKSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

283.4
MW (Da)
2.28
ALogP
6
HBA
2
HBD
81.8
PSA (Ų)
0.28
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17NO4S
MW 283.35
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.25

Activity Summary

IC50 4 meas. best 4.35
Kd 2 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.35 4.35 45000.0 1
NCI-H1373
CHEMBL4296389
 IC50 4.35 4.35 45000.0 1
NCI-H226
CHEMBL614740
 IC50 4.22 4.22 60000.0 1
NCI-H1975
CHEMBL614348
 IC50 4.02 4.02 95000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 45000.0 nM 4.35 Growth inhibition of human A549 cells incubated for 3 days -
NCI-H1373 IC50 = 45000.0 nM 4.35 Growth inhibition of human NCI-H1373 cells incubated for 3 days -
NCI-H226 IC50 = 60000.0 nM 4.22 Growth inhibition of human NCI-H226 cells incubated for 3 days -
NCI-H1975 IC50 = 95000.0 nM 4.02 Growth inhibition of human NCI-H1975 cells incubated for 3 days -

Data from ChEMBL 36 via Core Engine