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Compound Detail

CHEMBL4577179

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C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=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 CHEMBL4577179
Phase Preclinical
Structure Type MOL
InChI Key BFHHDNOGNZULGK-CKBBDEFZSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

1067.2
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C54H82O21
MW 1067.23

Activity Summary

IC50 3 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-87 MG
CHEMBL614247
 IC50 4.79 4.79 16170.0 1
U-118-MG
CHEMBL1075602
 IC50 4.76 4.76 17390.0 1
Unchecked
CHEMBL612545
 IC50 4.3 4.3 50050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-87 MG IC50 = 16170.0 nM 4.79 Antiproliferative activity against human U87 cells assessed as reduction in cell... 31977207
U-118-MG IC50 = 17390.0 nM 4.76 Antiproliferative activity against human U118MG cells assessed as reduction in c... 31977207
Unchecked IC50 = 50050.0 nM 4.3 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