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Compound Detail

CHEMBL4128739

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COCCOc1nc(-c2cccc(NC(=O)CCl)c2)n(-c2ccc(Cl)c(Cl)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4128739
Phase Preclinical
Structure Type MOL
InChI Key BELCKDFGAYCIFC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

455.7
MW (Da)
4.44
ALogP
6
HBA
1
HBD
78.3
PSA (Ų)
0.40
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 C19H17Cl3N4O3
MW 455.73
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.06

Activity Summary

IC50 1 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toledo
CHEMBL4296505
 IC50 6.01 6.01 980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toledo IC50 = 980.0 nM 6.01 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