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Compound Detail

CHEMBL4783784

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CC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)cc3)nc3ccsc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4783784
Phase Preclinical
Structure Type MOL
InChI Key DUWQLJLFDMFREF-XBXARRHUSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
6.14
ALogP
7
HBA
2
HBD
85.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N4O3S
MW 446.53
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.38

Activity Summary

IC50 3 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 4.82 4.82 15090.0 1
A549
CHEMBL392
 IC50 4.79 4.79 16090.0 1
HeLa
CHEMBL399
 IC50 4.44 4.44 36130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 15090.0 nM 4.82 Antiproliferative activity against human A-431 cells assessed as inhibition of c... 32679450
A549 IC50 = 16090.0 nM 4.79 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 32679450
HeLa IC50 = 36130.0 nM 4.44 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