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Compound Detail

CHEMBL4442569

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Cc1ccc(-c2csc(Cn3nc(CC(O)CN)c4ccccc4c3=O)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4442569
Phase Preclinical
Structure Type MOL
InChI Key NVFIIJWVYVQPNF-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
2.74
ALogP
7
HBA
2
HBD
94.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N4O2S
MW 406.51
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.36

Activity Summary

IC50 4 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1373
CHEMBL4296389
 IC50 4.8 4.8 16000.0 1
NCI-H226
CHEMBL614740
 IC50 4.72 4.72 19000.0 1
A549
CHEMBL392
 IC50 4.57 4.57 27000.0 1
NCI-H1975
CHEMBL614348
 IC50 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1373 IC50 = 16000.0 nM 4.8 Growth inhibition of human NCI-H1373 cells incubated for 3 days -
NCI-H226 IC50 = 19000.0 nM 4.72 Growth inhibition of human NCI-H226 cells incubated for 3 days -
NCI-H1975 IC50 = 27000.0 nM 4.57 Growth inhibition of human NCI-H1975 cells incubated for 3 days -
A549 IC50 = 27000.0 nM 4.57 Growth inhibition of human A549 cells incubated for 3 days -

Data from ChEMBL 36 via Core Engine