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Compound Detail

CHEMBL490796

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CN(C)CCCNc1ccc2c3c(cccc13)C(=O)N(CCCN(C)C)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL490796
Phase Preclinical
Structure Type MOL
InChI Key BCNHQJNBOJKOMG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
2.75
ALogP
5
HBA
1
HBD
55.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30N4O2
MW 382.51
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.11

Activity Summary

IC50 2 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.85 5.85 1400.0 1
MCF7
CHEMBL387
 IC50 5.69 5.69 2040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 1400.0 nM 5.85 Cytotoxicity against human HT-29 cells after 144 hrs 18774722
MCF7 IC50 = 2040.0 nM 5.69 Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth incu... 30312931

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
30312931 10.1016/j.ejmech.2018.09.055 Calf thymus DNA 1
30312931 10.1016/j.ejmech.2018.09.055 MCF7 1

Data from ChEMBL 36 via Core Engine