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Compound Detail

CHEMBL1241747

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CCCCCCOC(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 CHEMBL1241747
Phase Preclinical
Structure Type MOL
InChI Key PMZHCHCHIGOJAX-IHYVLZGJSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
0.74
ALogP
10
HBA
4
HBD
177.2
PSA (Ų)
0.21
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29N3O9
MW 479.49
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.25

Activity Summary

IC50 10 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.4 4.37 39800.0 2
K562
CHEMBL385
 IC50 4.23 4.21 58400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 39800.0 nM 4.4 Cytotoxicity against human CEM cells after 72 hrs by MTT assay 20605656
CCRF-CEM IC50 = 45500.0 nM 4.34 Cytotoxicity against human CEM cells after 72 hrs by MTT assay 20605656
K562 IC50 = 58400.0 nM 4.23 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 20605656
K562 IC50 = 64500.0 nM 4.19 Cytotoxicity against human K562 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