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Compound Detail

CHEMBL1241838

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CCCCCCCCCOC(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 CHEMBL1241838
Phase Preclinical
Structure Type MOL
InChI Key VJYVWDGGCXNDDG-LMCTYKMASA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

521.6
MW (Da)
1.91
ALogP
10
HBA
4
HBD
177.2
PSA (Ų)
0.16
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H35N3O9
MW 521.57
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness 0.23

Activity Summary

IC50 10 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.1 5.05 7900.0 2
K562
CHEMBL385
 IC50 4.96 4.8275 10900.0 4
A549
CHEMBL392
 IC50 4.64 4.59 23100.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.49 4.48 32300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 7900.0 nM 5.1 Cytotoxicity against human CEM cells after 72 hrs by MTT assay 20605656
CCRF-CEM IC50 = 10000.0 nM 5.0 Cytotoxicity against human CEM cells after 72 hrs by MTT assay 20605656
K562 IC50 = 10900.0 nM 4.96 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 20605656
K562 IC50 = 13000.0 nM 4.89 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 20605656
K562 IC50 = 14600.0 nM 4.84 Cytotoxicity against human paclitaxel-resistant K562 cells after 72 hrs by MTT a... 20605656
A549 IC50 = 23100.0 nM 4.64 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 20605656
K562 IC50 = 23900.0 nM 4.62 Cytotoxicity against human paclitaxel-resistant K562 cells after 72 hrs by MTT a... 20605656
A549 IC50 = 29100.0 nM 4.54 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 20605656
NON-PROTEIN TARGET IC50 = 32300.0 nM 4.49 Cytotoxicity against human CEM-DNR-B cells after 72 hrs by MTT assay 20605656
NON-PROTEIN TARGET IC50 = 33800.0 nM 4.47 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 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