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Compound Detail

CHEMBL1775022

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CCCCCCCCC(=O)OC[C@@H](C)[C@@]1(O)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(OC)cc3)[C@H]2OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1775022
Phase Preclinical
Structure Type MOL
InChI Key PMIUFIFJNNOVOJ-SUVYTDIZSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

945.1
MW (Da)
5.31
ALogP
16
HBA
5
HBD
226.2
PSA (Ų)
0.05
QED
3
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C51H76O16
MW 945.15
Aromatic Rings 1
Heavy Atoms 67
NP-Likeness 1.65

Activity Summary

IC50 9 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 IC50 8.15 8.15 7.0 1
CCRF-CEM
CHEMBL382
 IC50 8.14 8.14 7.2 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.96 7.96 11.0 1
G-361
CHEMBL614036
 IC50 7.82 7.82 15.0 1
MCF7
CHEMBL387
 IC50 7.58 7.58 26.0 1
HeLa
CHEMBL399
 IC50 7.33 7.33 47.0 1
A549
CHEMBL392
 IC50 6.23 6.23 590.0 1
HOS
CHEMBL614736
 IC50 5.55 5.55 2800.0 1
HCT-116
CHEMBL394
 IC50 5.31 5.31 4900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ IC50 = 7.0 nM 8.15 Cytotoxicity against human BJ cells assessed as viable cells after 72 hrs by cal... 21438635
CCRF-CEM IC50 = 7.2 nM 8.14 Cytotoxicity against human CEM cells assessed as viable cells after 72 hrs by ca... 21438635
NON-PROTEIN TARGET IC50 = 11.0 nM 7.96 Cytotoxicity against human T98 cells assessed as viable cells after 72 hrs by ca... 21438635
G-361 IC50 = 15.0 nM 7.82 Cytotoxicity against human G361 cells assessed as viable cells after 72 hrs by c... 21438635
MCF7 IC50 = 26.0 nM 7.58 Cytotoxicity against human MCF7 cells assessed as viable cells after 72 hrs by c... 21438635
HeLa IC50 = 47.0 nM 7.33 Cytotoxicity against human HeLa cells assessed as viable cells after 72 hrs by c... 21438635
A549 IC50 = 590.0 nM 6.23 Cytotoxicity against human A549 cells assessed as viable cells after 72 hrs by c... 21438635
HOS IC50 = 2800.0 nM 5.55 Cytotoxicity against human HOS cells assessed as viable cells after 72 hrs by ca... 21438635
HCT-116 IC50 = 4900.0 nM 5.31 Cytotoxicity against human HCT116 assessed as viable cells after 72 hrs by calce... 21438635

Literature References

PubMed DOI Target Context # Activities
21438635 10.1021/jm101648h CCRF-CEM 1
21438635 10.1021/jm101648h MCF7 1
21438635 10.1021/jm101648h G-361 1
21438635 10.1021/jm101648h HeLa 1
21438635 10.1021/jm101648h HOS 1
21438635 10.1021/jm101648h A549 1
21438635 10.1021/jm101648h NON-PROTEIN TARGET 1
21438635 10.1021/jm101648h HCT-116 1
21438635 10.1021/jm101648h BJ 1

Data from ChEMBL 36 via Core Engine