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Compound Detail

CHEMBL3094263

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N#C/N=C(\NCCCCCCS(=O)(=O)N(CCCN1CCOCC1)C1CCC1)Nc1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3094263
Phase Preclinical
Structure Type MOL
InChI Key YMLKPSFAJJQLLQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

505.7
MW (Da)
2.39
ALogP
7
HBA
2
HBD
123.0
PSA (Ų)
0.17
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H39N7O3S
MW 505.69
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness -1.62

Activity Summary

IC50 2 meas. best 10.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 10.04 10.04 0.1 1
MCF7
CHEMBL387
 IC50 10.0 10.0 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 0.091 nM 10.04 Cytotoxicity against human A2780 cells assessed as growth inhibition after 72 hr... 24164086
MCF7 IC50 = 0.1 nM 10.0 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