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Compound Detail

CHEMBL5269679

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O=C(CCCCCCCn1cnc2c(c1=O)C1CCCCC1S2)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5269679
Phase Preclinical
Structure Type MOL
InChI Key YOLYJBGLRBHDBU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

365.5
MW (Da)
3.22
ALogP
6
HBA
2
HBD
84.2
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H27N3O3S
MW 365.50
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.32

Activity Summary

IC50 3 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.48 5.48 3320.0 1
HCT-116
CHEMBL394
 IC50 5.48 5.48 3320.0 1
HepG2
CHEMBL395
 IC50 5.48 5.48 3320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 3320.0 nM 5.48 Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth by M... 32791404
HepG2 IC50 = 3320.0 nM 5.48 Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth by ... 32791404
HCT-116 IC50 = 3320.0 nM 5.48 Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth b... 32791404

Literature References

PubMed DOI Target Context # Activities
32791404 10.1016/j.ejmech.2020.112679 MCF7 1
32791404 10.1016/j.ejmech.2020.112679 HepG2 1
32791404 10.1016/j.ejmech.2020.112679 HCT-116 1

Data from ChEMBL 36 via Core Engine