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Compound Detail

CHEMBL3094245

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O=C(NCCCCCCS(=O)(=O)N(CCCN1CCOCC1)C1CCC1)NCc1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3094245
Phase Preclinical
Structure Type MOL
InChI Key MORQEVMIQHPUGO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

495.7
MW (Da)
2.35
ALogP
6
HBA
2
HBD
103.9
PSA (Ų)
0.36
QED
0
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H41N5O4S
MW 495.69
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness -1.71

Activity Summary

IC50 2 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 8.77 8.77 1.7 1
MCF7
CHEMBL387
 IC50 8.06 8.06 8.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 1.7 nM 8.77 Cytotoxicity against human A2780 cells assessed as growth inhibition after 72 hr... 24164086
MCF7 IC50 = 8.7 nM 8.06 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