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Compound Detail

CHEMBL4126825

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O=C(CCl)Nc1ccc(-n2nc(OCCOc3ccccc3)nc2-c2ccc(Cl)c(Cl)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4126825
Phase Preclinical
Structure Type MOL
InChI Key PZNHWTAIGLUOMY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

517.8
MW (Da)
5.88
ALogP
6
HBA
1
HBD
78.3
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19Cl3N4O3
MW 517.80
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.68

Activity Summary

IC50 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toledo
CHEMBL4296505
 IC50 6.43 6.43 370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toledo IC50 = 370.0 nM 6.43 Antiproliferative activity against human Toledo cells after 48 hrs by CCK8 assay 29751989

Literature References

PubMed DOI Target Context # Activities
29751989 10.1016/j.bmc.2018.04.059 Toledo 1

Data from ChEMBL 36 via Core Engine