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Compound Detail

CHEMBL1241748

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CCCCCCCOC(c1ccc([N+](=O)[O-])cc1)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1241748
Phase Preclinical
Structure Type MOL
InChI Key YXHWXTPYNXUSGJ-FKWVCDEGSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

493.5
MW (Da)
1.13
ALogP
10
HBA
4
HBD
177.2
PSA (Ų)
0.19
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31N3O9
MW 493.51
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.24

Activity Summary

IC50 10 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.89 4.715 12800.0 2
K562
CHEMBL385
 IC50 4.47 4.3875 33600.0 4
A549
CHEMBL392
 IC50 4.4 4.28 39800.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.02 4.02 95600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 12800.0 nM 4.89 Cytotoxicity against human CEM cells after 72 hrs by MTT assay 20605656
CCRF-CEM IC50 = 29000.0 nM 4.54 Cytotoxicity against human CEM cells after 72 hrs by MTT assay 20605656
K562 IC50 = 33600.0 nM 4.47 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 20605656
K562 IC50 = 36700.0 nM 4.43 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 20605656
A549 IC50 = 39800.0 nM 4.4 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 20605656
K562 IC50 = 42800.0 nM 4.37 Cytotoxicity against human paclitaxel-resistant K562 cells after 72 hrs by MTT a... 20605656
K562 IC50 = 52300.0 nM 4.28 Cytotoxicity against human paclitaxel-resistant K562 cells after 72 hrs by MTT a... 20605656
A549 IC50 = 69900.0 nM 4.16 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 20605656
NON-PROTEIN TARGET IC50 = 95600.0 nM 4.02 Cytotoxicity against human CEM-DNR-B cells after 72 hrs by MTT assay 20605656

Literature References

PubMed DOI Target Context # Activities
20605656 10.1016/j.ejmech.2010.05.003 K562 4
20605656 10.1016/j.ejmech.2010.05.003 A549 2
20605656 10.1016/j.ejmech.2010.05.003 CCRF-CEM 2
20605656 10.1016/j.ejmech.2010.05.003 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine