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Compound Detail

CHEMBL4745369

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

Basic Information

ChEMBL ID CHEMBL4745369
Phase Preclinical
Structure Type MOL
InChI Key LWAWIHNHFNPMNF-HWKANZROSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
4.48
ALogP
8
HBA
2
HBD
94.0
PSA (Ų)
0.46
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 C20H18N6O2S
MW 406.47
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -2.05

Activity Summary

IC50 3 meas. best 4.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.53 4.53 29530.0 1
A-431
CHEMBL614069
 IC50 4.48 4.48 33310.0 1
HeLa
CHEMBL399
 IC50 4.36 4.36 43460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 29530.0 nM 4.53 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 32679450
A-431 IC50 = 33310.0 nM 4.48 Antiproliferative activity against human A-431 cells assessed as inhibition of c... 32679450
HeLa IC50 = 43460.0 nM 4.36 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