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Compound Detail

CHEMBL4543609

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C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOC(=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 CHEMBL4543609
Phase Preclinical
Structure Type MOL
InChI Key YXQDTYWWQFSZQC-WWMJZJIFSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

891.0
MW (Da)
3.70
ALogP
17
HBA
0
HBD
194.9
PSA (Ų)
0.04
QED
2
Ro5 Violations
26
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H66O17
MW 891.02
Aromatic Rings 0
Heavy Atoms 63
NP-Likeness 0.97

Activity Summary

IC50 5 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C6
CHEMBL614657
 IC50 5.3 5.3 4980.0 1
U-118-MG
CHEMBL1075602
 IC50 4.93 4.93 11750.0 1
U-87 MG
CHEMBL614247
 IC50 4.89 4.89 12920.0 1
NIH3T3
CHEMBL614822
 IC50 4.66 4.66 22030.0 1
Unchecked
CHEMBL612545
 IC50 4.59 4.59 25670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C6 IC50 = 4980.0 nM 5.3 Antiproliferative activity against rat C6 cells assessed as reduction in cell vi... 31977207
U-118-MG IC50 = 11750.0 nM 4.93 Antiproliferative activity against human U118MG cells assessed as reduction in c... 31977207
U-87 MG IC50 = 12920.0 nM 4.89 Antiproliferative activity against human U87 cells assessed as reduction in cell... 31977207
NIH3T3 IC50 = 22030.0 nM 4.66 Cytotoxicity against mouse 3T3 cells assessed as reduction in cell viability aft... 31977207
Unchecked IC50 = 25670.0 nM 4.59 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 Pyruvate kinase PKM 2
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

Data from ChEMBL 36 via Core Engine