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Compound Detail

CHEMBL558884

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C[N+]1(C)CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL558884
Phase Preclinical
Structure Type MOL
InChI Key DMUVUMYSGWWPMD-VSORCOHTSA-M
Parent Compound CHEMBL1196979
Active Moiety CHEMBL1196979
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

341.3
MW (Da)
1.07
ALogP
7
HBA
0
HBD
137.2
PSA (Ų)
0.26
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 C12H17IN6O6
MW 468.21
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.55

Activity Summary

IC50 2 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 5.02 5.02 9600.0 1
HL-60
CHEMBL383
 IC50 4.97 4.97 10800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 9600.0 nM 5.02 Antiproliferative activity against human U937 cells after 24 hrs 19364650
HL-60 IC50 = 10800.0 nM 4.97 Antiproliferative activity against human HL60 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