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Compound Detail

CHEMBL1775029

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COc1ccc(C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@H](C)COC(=O)c4ccccc4)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1775029
Phase Preclinical
Structure Type MOL
InChI Key BCDIEMIGOYNHFR-QSCSDMBGSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

909.0
MW (Da)
3.88
ALogP
16
HBA
5
HBD
226.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C49H64O16
MW 909.04
Aromatic Rings 2
Heavy Atoms 65
NP-Likeness 1.58

Activity Summary

IC50 5 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 7.16 7.16 70.0 1
BJ
CHEMBL614358
 IC50 7.0 7.0 100.0 1
A549
CHEMBL392
 IC50 6.77 6.77 170.0 1
MCF7
CHEMBL387
 IC50 6.16 6.16 700.0 1
G-361
CHEMBL614036
 IC50 5.78 5.78 1660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 70.0 nM 7.16 Cytotoxicity against human CEM cells assessed as viable cells after 72 hrs by ca... 21438635
BJ IC50 = 100.0 nM 7.0 Cytotoxicity against human BJ cells assessed as viable cells after 72 hrs by cal... 21438635
A549 IC50 = 170.0 nM 6.77 Cytotoxicity against human A549 cells assessed as viable cells after 72 hrs by c... 21438635
MCF7 IC50 = 700.0 nM 6.16 Cytotoxicity against human MCF7 cells assessed as viable cells after 72 hrs by c... 21438635
G-361 IC50 = 1660.0 nM 5.78 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 A549 1
21438635 10.1021/jm101648h BJ 1

Data from ChEMBL 36 via Core Engine