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Compound Detail

CHEMBL551706

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Cl.O=[N+]([O-])c1ccc(O/N=[N+](\[O-])N2CCCNCC2)c([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL551706
Phase Preclinical
Structure Type MOL
InChI Key CFCXWXWVIQIWAG-VSORCOHTSA-N
Parent Compound CHEMBL1627144
Active Moiety CHEMBL1627144
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

326.3
MW (Da)
0.97
ALogP
8
HBA
1
HBD
149.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H15ClN6O6
MW 362.73
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.77

Activity Summary

IC50 2 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.72 5.72 1900.0 1
U-937
CHEMBL612794
 IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 1900.0 nM 5.72 Antiproliferative activity against human HL60 cells after 24 hrs 19364650
U-937 IC50 = 1900.0 nM 5.72 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