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Compound Detail

CHEMBL453465

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CN(C)CCCN1C(=O)c2cccc3c(NCCN(C)C)ccc(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL453465
Phase Preclinical
Structure Type MOL
InChI Key YLXNOXYCBDMBHF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
2.36
ALogP
5
HBA
1
HBD
55.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N4O2
MW 368.48
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.17

Activity Summary

IC50 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 1700.0 nM 5.77 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