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Compound Detail

CHEMBL451204

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CN(C)CCNc1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL451204
Phase Preclinical
Structure Type MOL
InChI Key VTFFCWGAFUOBNI-UHFFFAOYSA-N
2
Targets
4
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 4 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SiHa
CHEMBL612542
 IC50 6.52 5.91 300.0 2
HT-29
CHEMBL384
 IC50 5.62 5.255 2400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SiHa IC50 = 300.0 nM 6.52 Cytotoxicity against human SiHa cells after 4 hrs under strict hypoxic condition 18847185
HT-29 IC50 = 2400.0 nM 5.62 Cytotoxicity against human HT-29 cells after 4 hrs under strict hypoxic conditio... 18847185
SiHa IC50 = 5000.0 nM 5.3 Cytotoxicity against human SiHa cells after 4 hrs under strict hypoxic condition 18847185
HT-29 IC50 = 13000.0 nM 4.89 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 13
18847185 10.1021/jm800967h SiHa 4
18847185 10.1021/jm800967h No relevant target 2

Data from ChEMBL 36 via Core Engine