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Compound Detail

CHEMBL4177162

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COc1cc2oc3cc(OCCCO[N+](=O)[O-])cc(O)c3c(=O)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4177162
Phase Preclinical
Structure Type MOL
InChI Key HTKCHUAJWPNCHS-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

391.3
MW (Da)
2.65
ALogP
9
HBA
1
HBD
130.5
PSA (Ų)
0.27
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17NO9
MW 391.33
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.43

Activity Summary

IC50 2 meas. best 4.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.27 4.27 53590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 53590.0 nM 4.27 Growth inhibition of human HepG2 cells after 24 hrs by MTT assay 29609121

Literature References

PubMed DOI Target Context # Activities
29609121 10.1016/j.ejmech.2018.03.072 MCF7 1
29609121 10.1016/j.ejmech.2018.03.072 HepG2 1
29609121 10.1016/j.ejmech.2018.03.072 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine