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Compound Detail

CHEMBL523314

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CN(C)CCNc1ccc2c3c(cccc13)C(=O)N(CCN(C)C)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL523314
Phase Preclinical
Structure Type MOL
InChI Key ABKVCQHPAOLOSS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
1.97
ALogP
5
HBA
1
HBD
55.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N4O2
MW 354.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 160.0 nM 6.8 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