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Compound Detail

CHEMBL1783996

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CN(C)CCCn1c(=O)c2cc3c(cc2c2ccc4ncccc4c21)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1783996
Phase Preclinical
Structure Type MOL
InChI Key NQFWYLFYNKTPHY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
3.38
ALogP
6
HBA
0
HBD
56.6
PSA (Ų)
0.51
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 C22H21N3O3
MW 375.43
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.58

Activity Summary

IC50 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 230.0 nM 6.64 Cytotoxicity against human HT-29 cells after 72 hrs by MTS assay 21435753

Literature References

PubMed DOI Target Context # Activities
21435753 10.1016/j.ejmech.2011.02.065 DNA topoisomerase 1 3
21435753 10.1016/j.ejmech.2011.02.065 HT-29 2
21435753 10.1016/j.ejmech.2011.02.065 Calf thymus DNA 2
21435753 10.1016/j.ejmech.2011.02.065 DNA topoisomerase 2-alpha 2
21435753 10.1016/j.ejmech.2011.02.065 Nucleic Acid 1

Data from ChEMBL 36 via Core Engine