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Compound Detail

CHEMBL447697

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NCCNc1c([N+](=O)[O-])cc2c3c(cccc13)C(=O)N(CCN)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL447697
Phase Preclinical
Structure Type MOL
InChI Key NTBAUICMVSVDEZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

343.3
MW (Da)
0.67
ALogP
7
HBA
3
HBD
144.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17N5O4
MW 343.34
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.95

Activity Summary

IC50 1 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.07 6.07 860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 860.0 nM 6.07 Cytotoxicity against human HT-29 cells after 144 hrs 18774722

Literature References

PubMed DOI Target Context # Activities
18774722 10.1016/j.bmc.2008.08.027 DNA 1
18774722 10.1016/j.bmc.2008.08.027 HT-29 1

Data from ChEMBL 36 via Core Engine