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Compound Detail

CHEMBL3094242

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O=C(NCCCCCCCS(=O)(=O)N(OCCN1CCOCC1)C1CCCCC1)NCc1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3094242
Phase Preclinical
Structure Type MOL
InChI Key TVGQCHDNCGTBJB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

539.7
MW (Da)
3.06
ALogP
7
HBA
2
HBD
113.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H45N5O5S
MW 539.74
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness -1.42

Activity Summary

IC50 2 meas. best 9.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 9.51 9.51 0.3 1
MCF7
CHEMBL387
 IC50 8.44 8.44 3.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 0.31 nM 9.51 Cytotoxicity against human A2780 cells assessed as growth inhibition after 72 hr... 24164086
MCF7 IC50 = 3.6 nM 8.44 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