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Compound Detail

CHEMBL551168

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C#CCOC(=O)N1CCCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL551168
Phase Preclinical
Structure Type MOL
InChI Key XYSFPLIBKRTVCN-PGMHBOJBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

408.3
MW (Da)
1.45
ALogP
9
HBA
0
HBD
166.7
PSA (Ų)
0.22
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N6O8
MW 408.33
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -1.21

Activity Summary

IC50 2 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.22 6.22 600.0 1
U-937
CHEMBL612794
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 600.0 nM 6.22 Antiproliferative activity against human HL60 cells after 24 hrs 19364650
U-937 IC50 = 600.0 nM 6.22 Antiproliferative activity against human U937 cells after 24 hrs 19364650

Literature References

PubMed DOI Target Context # Activities
19364650 10.1016/j.bmcl.2009.03.115 No relevant target 1
19364650 10.1016/j.bmcl.2009.03.115 HL-60 1
19364650 10.1016/j.bmcl.2009.03.115 U-937 1

Data from ChEMBL 36 via Core Engine