Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4459552

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)/C1=C/CC[C@@]3(C)O[C@H]3[C@H]3OC(=O)C(=C)[C@@H]3CC1)=C\CC[C@@]1(C)O[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4459552
Phase Preclinical
Structure Type MOL
InChI Key SNPLUKLYEATAGX-JGKBFTOSSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

979.1
MW (Da)
3.73
ALogP
19
HBA
0
HBD
213.3
PSA (Ų)
0.03
QED
2
Ro5 Violations
32
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C50H74O19
MW 979.12
Aromatic Rings 0
Heavy Atoms 69
NP-Likeness 0.89

Activity Summary

IC50 5 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C6
CHEMBL614657
 IC50 4.85 4.85 14250.0 1
U-118-MG
CHEMBL1075602
 IC50 4.73 4.73 18670.0 1
SF-126
CHEMBL614905
 IC50 4.64 4.64 23070.0 1
U-251
CHEMBL615022
 IC50 4.63 4.63 23330.0 1
Unchecked
CHEMBL612545
 IC50 4.61 4.61 24480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C6 IC50 = 14250.0 nM 4.85 Antiproliferative activity against rat C6 cells assessed as reduction in cell vi... 31977207
U-118-MG IC50 = 18670.0 nM 4.73 Antiproliferative activity against human U118MG cells assessed as reduction in c... 31977207
SF-126 IC50 = 23070.0 nM 4.64 Antiproliferative activity against human SF126 cells assessed as reduction in ce... 31977207
U-251 IC50 = 23330.0 nM 4.63 Antiproliferative activity against human U251 cells assessed as reduction in cel... 31977207
Unchecked IC50 = 24480.0 nM 4.61 Antiproliferative activity against human SHG44 cells assessed as reduction in ce... 31977207

Literature References

PubMed DOI Target Context # Activities
31977207 10.1021/acs.jmedchem.9b01328 U-87 MG 1
31977207 10.1021/acs.jmedchem.9b01328 U-118-MG 1
31977207 10.1021/acs.jmedchem.9b01328 SF-126 1
31977207 10.1021/acs.jmedchem.9b01328 Unchecked 1
31977207 10.1021/acs.jmedchem.9b01328 U-251 1
31977207 10.1021/acs.jmedchem.9b01328 C6 1
31977207 10.1021/acs.jmedchem.9b01328 NIH3T3 1
31977207 10.1021/acs.jmedchem.9b01328 Pyruvate kinase PKM 1

Data from ChEMBL 36 via Core Engine