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Compound Detail

CHEMBL4764731

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CC(C)(C)c1cc(NC2=NC(=O)/C(=C\c3ccc(Br)cc3)S2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4764731
Phase Preclinical
Structure Type MOL
InChI Key GKDYOQVNHBNZCE-XYOKQWHBSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

406.3
MW (Da)
4.82
ALogP
5
HBA
1
HBD
67.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16BrN3O2S
MW 406.31
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.61

Activity Summary

IC50 3 meas. best 4.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.44 4.44 36100.0 1
HepG2
CHEMBL395
 IC50 4.32 4.32 48230.0 1
HCT-116
CHEMBL394
 IC50 4.19 4.19 64410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 36100.0 nM 4.44 Antitumor activity against human MCF7 cells assessed as inhibition of cell viabi... 33065442
HepG2 IC50 = 48230.0 nM 4.32 Antitumor activity against human HepG2 cells assessed as inhibition of cell viab... 33065442
HCT-116 IC50 = 64410.0 nM 4.19 Antitumor activity against human HCT-116 cells assessed as inhibition of cell vi... 33065442

Literature References

PubMed DOI Target Context # Activities
33065442 10.1016/j.bmc.2020.115674 HCT-116 1
33065442 10.1016/j.bmc.2020.115674 MCF7 1
33065442 10.1016/j.bmc.2020.115674 HepG2 1
33065442 10.1016/j.bmc.2020.115674 No relevant target 1

Data from ChEMBL 36 via Core Engine