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Compound Detail

CHEMBL5563383

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CN(CCO)c1ccc(-c2nc3ccc(C(F)(F)F)cc3nc2-c2ccc(N(C)CCO)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5563383
Phase Preclinical
Structure Type MOL
InChI Key AOVPHIMTQAPXFT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

496.5
MW (Da)
4.84
ALogP
6
HBA
2
HBD
72.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27F3N4O2
MW 496.53
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.99

Activity Summary

IC50 2 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U2OS
CHEMBL615023
 IC50 4.71 4.71 19300.0 1
MCF-10A
CHEMBL614321
 IC50 4.69 4.69 20500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U2OS IC50 = 19300.0 nM 4.71 Cytotoxicity against human U2OS cells incubated for 24 hrs by CCK-8 reagent base... 38805936
MCF-10A IC50 = 20500.0 nM 4.69 Cytotoxicity against human MCF-10A cells incubated for 24 hrs by CCK-8 reagent b... 38805936

Literature References

PubMed DOI Target Context # Activities
38805936 10.1016/j.ejmech.2024.116536 quadruplex DNA 1
38805936 10.1016/j.ejmech.2024.116536 MCF-10A 1
38805936 10.1016/j.ejmech.2024.116536 MDA-MB-231 1
38805936 10.1016/j.ejmech.2024.116536 4T1 1
38805936 10.1016/j.ejmech.2024.116536 MCF7 1
38805936 10.1016/j.ejmech.2024.116536 U2OS 1

Data from ChEMBL 36 via Core Engine