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Compound Detail

CHEMBL559912

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CCOP(=O)(OCC)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL559912
Phase Preclinical
Structure Type MOL
InChI Key BQUAZFSNOQNGEW-HKWRFOASSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

448.3
MW (Da)
2.47
ALogP
10
HBA
0
HBD
175.9
PSA (Ų)
0.17
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H21N6O9P
MW 448.33
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.54

Activity Summary

IC50 2 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 5.29 5.29 5100.0 1
HL-60
CHEMBL383
 IC50 5.24 5.24 5700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 5100.0 nM 5.29 Antiproliferative activity against human U937 cells after 24 hrs 19364650
HL-60 IC50 = 5700.0 nM 5.24 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