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Compound Detail

CHEMBL1241837

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CCCCCCCCOC(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 CHEMBL1241837
Phase Preclinical
Structure Type MOL
InChI Key WRXBADYITQPGFC-KZGMFBSISA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

507.5
MW (Da)
1.52
ALogP
10
HBA
4
HBD
177.2
PSA (Ų)
0.18
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H33N3O9
MW 507.54
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 0.24

Activity Summary

IC50 10 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.94 4.855 11400.0 2
K562
CHEMBL385
 IC50 4.82 4.5925 15100.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.46 4.45 34600.0 2
A549
CHEMBL392
 IC50 4.41 4.405 38700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 11400.0 nM 4.94 Cytotoxicity against human CEM cells after 72 hrs by MTT assay 20605656
K562 IC50 = 15100.0 nM 4.82 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 20605656
CCRF-CEM IC50 = 16900.0 nM 4.77 Cytotoxicity against human CEM cells after 72 hrs by MTT assay 20605656
K562 IC50 = 24700.0 nM 4.61 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 20605656
K562 IC50 = 33100.0 nM 4.48 Cytotoxicity against human paclitaxel-resistant K562 cells after 72 hrs by MTT a... 20605656
NON-PROTEIN TARGET IC50 = 34600.0 nM 4.46 Cytotoxicity against human CEM-DNR-B cells after 72 hrs by MTT assay 20605656
K562 IC50 = 34400.0 nM 4.46 Cytotoxicity against human paclitaxel-resistant K562 cells after 72 hrs by MTT a... 20605656
NON-PROTEIN TARGET IC50 = 36600.0 nM 4.44 Cytotoxicity against human CEM-DNR-B cells after 72 hrs by MTT assay 20605656
A549 IC50 = 38700.0 nM 4.41 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 20605656
A549 IC50 = 39700.0 nM 4.4 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 20605656

Literature References

PubMed DOI Target Context # Activities
20605656 10.1016/j.ejmech.2010.05.003 CCRF-CEM 30
20605656 10.1016/j.ejmech.2010.05.003 K562 4
20605656 10.1016/j.ejmech.2010.05.003 Staphylococcus aureus 4
20605656 10.1016/j.ejmech.2010.05.003 A549 2
20605656 10.1016/j.ejmech.2010.05.003 NON-PROTEIN TARGET 2
20605656 10.1016/j.ejmech.2010.05.003 Enterococcus faecalis 2
20605656 10.1016/j.ejmech.2010.05.003 Staphylococcus haemolyticus 2

Data from ChEMBL 36 via Core Engine