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Compound Detail

CHEMBL4577791

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Cc1ccc(-c2csc(Cn3nc(CC(O)C[N+](=O)[O-])c4ccccc4c3=O)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4577791
Phase Preclinical
Structure Type MOL
InChI Key ATIVLFNJLUYBNE-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
3.06
ALogP
8
HBA
1
HBD
111.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N4O4S
MW 436.49
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.54

Activity Summary

IC50 4 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.42 4.42 38000.0 1
NCI-H1975
CHEMBL614348
 IC50 4.4 4.4 40000.0 1
NCI-H1373
CHEMBL4296389
 IC50 4.22 4.22 60000.0 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 = 38000.0 nM 4.42 Growth inhibition of human A549 cells incubated for 3 days -
NCI-H1975 IC50 = 40000.0 nM 4.4 Growth inhibition of human NCI-H1975 cells incubated for 3 days -
NCI-H1373 IC50 = 60000.0 nM 4.22 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