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Compound Detail

CHEMBL3094218

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N#C/N=C(\NCCCCCCS(=O)(=O)N(CCN1CCOCC1)OCc1ccccc1)Nc1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3094218
Phase Preclinical
Structure Type MOL
InChI Key DUFHAOBWOLSKSG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

543.7
MW (Da)
2.58
ALogP
8
HBA
2
HBD
132.2
PSA (Ų)
0.11
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H37N7O4S
MW 543.69
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -1.33

Activity Summary

IC50 2 meas. best 10.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 10.28 10.28 0.1 1
MCF7
CHEMBL387
 IC50 9.2 9.2 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 0.053 nM 10.28 Cytotoxicity against human A2780 cells assessed as growth inhibition after 72 hr... 24164086
MCF7 IC50 = 0.63 nM 9.2 Cytotoxicity against human MCF-7 cells assessed as growth inhibition after 72 hr... 24164086

Literature References

PubMed DOI Target Context # Activities
24164086 10.1021/jm4009949 MCF7 1
24164086 10.1021/jm4009949 A2780 1

Data from ChEMBL 36 via Core Engine