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Compound Detail

CHEMBL3094227

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O=C1C(=O)C(Nc2ccncc2)C1NCCCCCCS(=O)(=O)N(CCN1CCOCC1)OCC1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3094227
Phase Preclinical
Structure Type MOL
InChI Key GHKMERQVWMKSIK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

579.8
MW (Da)
2.01
ALogP
10
HBA
2
HBD
130.2
PSA (Ų)
0.16
QED
1
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H45N5O6S
MW 579.76
Aromatic Rings 1
Heavy Atoms 40
NP-Likeness -0.66

Activity Summary

IC50 2 meas. best 9.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 9.14 9.14 0.7 1
MCF7
CHEMBL387
 IC50 7.97 7.97 10.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 0.73 nM 9.14 Cytotoxicity against human A2780 cells assessed as growth inhibition after 72 hr... 24164086
MCF7 IC50 = 10.8 nM 7.97 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