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Compound Detail

CHEMBL484545

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[O-][n+]1nc(NCCCN2CCOCC2)[n+]([O-])c2cc3c(cc21)CCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL484545
Phase Preclinical
Structure Type MOL
InChI Key OTYGBTMNMZVDKR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
-0.43
ALogP
7
HBA
1
HBD
100.5
PSA (Ų)
0.44
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 C16H21N5O4
MW 347.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.81

Activity Summary

IC50 2 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SiHa
CHEMBL612542
 IC50 4.54 4.54 29000.0 1
HT-29
CHEMBL384
 IC50 4.31 4.31 49000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SiHa IC50 = 29000.0 nM 4.54 Cytotoxicity against human SiHa cells after 4 hrs under strict hypoxic condition 18847185
HT-29 IC50 = 49000.0 nM 4.31 Cytotoxicity against human HT-29 cells after 4 hrs under strict hypoxic conditio... 18847185

Literature References

PubMed DOI Target Context # Activities
18847185 10.1021/jm800967h HT-29 6
18847185 10.1021/jm800967h SiHa 2
18847185 10.1021/jm800967h No relevant target 1

Data from ChEMBL 36 via Core Engine