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Compound Detail

CHEMBL4744140

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CC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3cccc(C#N)c3)nc3ccsc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4744140
Phase Preclinical
Structure Type MOL
InChI Key GETSXIDLWXUDBM-XCVCLJGOSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
6.00
ALogP
7
HBA
2
HBD
99.9
PSA (Ų)
0.34
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 C24H19N5O2S
MW 441.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.72

Activity Summary

IC50 3 meas. best 4.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.83 4.83 14900.0 1
A-431
CHEMBL614069
 IC50 4.44 4.44 36230.0 1
HeLa
CHEMBL399
 IC50 4.16 4.16 69410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 14900.0 nM 4.83 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 32679450
A-431 IC50 = 36230.0 nM 4.44 Antiproliferative activity against human A-431 cells assessed as inhibition of c... 32679450
HeLa IC50 = 69410.0 nM 4.16 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
32679450 10.1016/j.ejmech.2020.112511 L02 1

Data from ChEMBL 36 via Core Engine