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Compound Detail

CHEMBL3094262

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N#C/N=C(\NCCCCCCS(=O)(=O)N(OCCN1CCOCC1)C1CCC1)Nc1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3094262
Phase Preclinical
Structure Type MOL
InChI Key SEAWJBPWFHMQQD-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

507.7
MW (Da)
1.93
ALogP
8
HBA
2
HBD
132.2
PSA (Ų)
0.13
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 C23H37N7O4S
MW 507.66
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness -1.43

Activity Summary

IC50 2 meas. best 10.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 10.31 10.31 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 0.049 nM 10.31 Cytotoxicity against human A2780 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