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Compound Detail

CHEMBL4764011

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COc1ccc(Nc2nc(Oc3cccc(NC(=O)/C=C/C(C)C)c3)c3sccc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4764011
Phase Preclinical
Structure Type MOL
InChI Key VWFGQWOIZQZOAL-KPKJPENVSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
6.39
ALogP
7
HBA
2
HBD
85.4
PSA (Ų)
0.30
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 C25H24N4O3S
MW 460.56
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.27

Activity Summary

IC50 3 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 4.6 4.6 25180.0 1
A549
CHEMBL392
 IC50 4.42 4.42 37930.0 1
HeLa
CHEMBL399
 IC50 4.35 4.35 45060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 25180.0 nM 4.6 Antiproliferative activity against human A-431 cells assessed as inhibition of c... 32679450
A549 IC50 = 37930.0 nM 4.42 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 32679450
HeLa IC50 = 45060.0 nM 4.35 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