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Compound Detail

CHEMBL4743435

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CC(C)/C=C/C(=O)Nc1cccc(Oc2nc(Nc3ccn(C)n3)nc3ccsc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4743435
Phase Preclinical
Structure Type MOL
InChI Key WSDCDWINNCLHNU-BQYQJAHWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
5.11
ALogP
8
HBA
2
HBD
94.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N6O2S
MW 434.53
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.75

Activity Summary

IC50 3 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.52 4.52 29940.0 1
A-431
CHEMBL614069
 IC50 4.34 4.34 46140.0 1
HeLa
CHEMBL399
 IC50 4.31 4.31 48840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 29940.0 nM 4.52 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 32679450
A-431 IC50 = 46140.0 nM 4.34 Antiproliferative activity against human A-431 cells assessed as inhibition of c... 32679450
HeLa IC50 = 48840.0 nM 4.31 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 32679450

Literature References

PubMed DOI Target Context # Activities
32679450 10.1016/j.ejmech.2020.112511 MCF7 1
32679450 10.1016/j.ejmech.2020.112511 HeLa 1
32679450 10.1016/j.ejmech.2020.112511 A-431 1
32679450 10.1016/j.ejmech.2020.112511 A549 1

Data from ChEMBL 36 via Core Engine