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Compound Detail

CHEMBL484543

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CN(C)CCNc1n[n+]([O-])c2cc3c(cc2[n+]1[O-])OCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL484543
Phase Preclinical
Structure Type MOL
InChI Key YAYCBFBDOVMPNY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
-0.59
ALogP
6
HBA
1
HBD
91.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17N5O3
MW 291.31
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.47

Activity Summary

IC50 2 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SiHa
CHEMBL612542
 IC50 5.72 5.72 1900.0 1
HT-29
CHEMBL384
 IC50 5.28 5.28 5200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SiHa IC50 = 1900.0 nM 5.72 Cytotoxicity against human SiHa cells after 4 hrs under strict hypoxic condition 18847185
HT-29 IC50 = 5200.0 nM 5.28 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