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Compound Detail

CHEMBL5425551

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COc1cccc(Nc2cc(Nc3cccc(NS(=O)(=O)C4CC4)c3)ncn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5425551
Phase Preclinical
Structure Type MOL
InChI Key DICZVOMUSFSTMY-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
3.88
ALogP
7
HBA
3
HBD
105.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N5O3S
MW 411.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.24

Activity Summary

IC50 6 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16-F10
CHEMBL612656
 IC50 7.27 7.27 54.2 1
SK-OV-3
CHEMBL614925
 IC50 7.25 7.25 56.8 1
A549
CHEMBL392
 IC50 7.09 7.09 81.6 1
HeLa
CHEMBL399
 IC50 6.89 6.89 130.1 1
HepG2
CHEMBL395
 IC50 6.55 6.55 283.8 1
MDA-MB-231
CHEMBL400
 IC50 6.36 6.36 437.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16-F10 IC50 = 54.2 nM 7.27 Antiproliferative activity against mouse B16-F10 cells assessed as inhibition of... 36621138
SK-OV-3 IC50 = 56.8 nM 7.25 Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... 36621138
A549 IC50 = 81.6 nM 7.09 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36621138
HeLa IC50 = 130.1 nM 6.89 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 36621138
HepG2 IC50 = 283.8 nM 6.55 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36621138
MDA-MB-231 IC50 = 437.6 nM 6.36 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 36621138

Literature References

PubMed DOI Target Context # Activities
36621138 10.1016/j.ejmech.2022.115085 SK-OV-3 1
36621138 10.1016/j.ejmech.2022.115085 HepG2 1
36621138 10.1016/j.ejmech.2022.115085 MDA-MB-231 1
36621138 10.1016/j.ejmech.2022.115085 HeLa 1
36621138 10.1016/j.ejmech.2022.115085 B16-F10 1
36621138 10.1016/j.ejmech.2022.115085 A549 1

Data from ChEMBL 36 via Core Engine