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Compound Detail

CHEMBL4472256

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Cc1ccc(-c2csc(Cn3nc(C4OC5CCOC54)c4ccccc4c3=O)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4472256
Phase Preclinical
Structure Type MOL
InChI Key VBVLHPLTWWYNLS-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
4.11
ALogP
7
HBA
0
HBD
66.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N3O3S
MW 431.52
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.87

Activity Summary

IC50 3 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.3 4.3 50000.0 1
NCI-H1373
CHEMBL4296389
 IC50 4.3 4.3 50000.0 1
NCI-H226
CHEMBL614740
 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 = 50000.0 nM 4.3 Growth inhibition of human A549 cells incubated for 3 days -
NCI-H1373 IC50 = 50000.0 nM 4.3 Growth inhibition of human NCI-H1373 cells incubated for 3 days -
NCI-H226 IC50 = 95000.0 nM 4.02 Growth inhibition of human NCI-H226 cells incubated for 3 days -

Data from ChEMBL 36 via Core Engine