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Compound Detail

CHEMBL1775021

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CCCCCCC(=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 CHEMBL1775021
Phase Preclinical
Structure Type MOL
InChI Key XTHAHKMSWVMJBF-QLUTUFGZSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

917.1
MW (Da)
4.53
ALogP
16
HBA
5
HBD
226.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C49H72O16
MW 917.10
Aromatic Rings 1
Heavy Atoms 65
NP-Likeness 1.70

Activity Summary

IC50 6 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 8.0 8.0 10.0 1
A549
CHEMBL392
 IC50 7.7 7.7 20.0 1
HeLa
CHEMBL399
 IC50 7.52 7.52 30.0 1
MCF7
CHEMBL387
 IC50 6.4 6.4 400.0 1
BJ
CHEMBL614358
 IC50 6.22 6.22 600.0 1
G-361
CHEMBL614036
 IC50 5.89 5.89 1280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 10.0 nM 8.0 Cytotoxicity against human CEM cells assessed as viable cells after 72 hrs by ca... 21438635
A549 IC50 = 20.0 nM 7.7 Cytotoxicity against human A549 cells assessed as viable cells after 72 hrs by c... 21438635
HeLa IC50 = 30.0 nM 7.52 Cytotoxicity against human HeLa cells assessed as viable cells after 72 hrs by c... 21438635
MCF7 IC50 = 400.0 nM 6.4 Cytotoxicity against human MCF7 cells assessed as viable cells after 72 hrs by c... 21438635
BJ IC50 = 600.0 nM 6.22 Cytotoxicity against human BJ cells assessed as viable cells after 72 hrs by cal... 21438635
G-361 IC50 = 1280.0 nM 5.89 Cytotoxicity against human G361 cells assessed as viable cells after 72 hrs by c... 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 A549 1
21438635 10.1021/jm101648h BJ 1

Data from ChEMBL 36 via Core Engine