Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL563062

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(OCCF)N1CCCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL563062
Phase Preclinical
Structure Type MOL
InChI Key ZDLLGULMJQBREA-PGMHBOJBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.3
MW (Da)
1.79
ALogP
9
HBA
0
HBD
166.7
PSA (Ų)
0.28
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H17FN6O8
MW 416.32
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -1.11

Activity Summary

IC50 2 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.4 6.4 400.0 1
U-937
CHEMBL612794
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 400.0 nM 6.4 Antiproliferative activity against human HL60 cells after 24 hrs 19364650
U-937 IC50 = 500.0 nM 6.3 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