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Compound Detail

CHEMBL5542456

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O=C(CCC(=O)NC1C2CC3CC(C2)CC1C3)NCCOc1ccc(-c2ccc(CC(=O)NCc3ccccc3)nc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5542456
Phase Preclinical
Structure Type MOL
InChI Key NMFXKDAZDZJSPW-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

594.8
MW (Da)
4.82
ALogP
5
HBA
3
HBD
109.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H42N4O4
MW 594.76
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -0.96

Activity Summary

IC50 3 meas. best 6.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.59 6.59 256.0 1
A549
CHEMBL392
 IC50 6.25 6.25 558.0 1
HCT-116
CHEMBL394
 IC50 6.14 6.14 723.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 256.0 nM 6.59 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 38703557
A549 IC50 = 558.0 nM 6.25 Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ... 38703557
HCT-116 IC50 = 723.0 nM 6.14 Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by M... 38703557

Literature References

PubMed DOI Target Context # Activities
38703557 10.1016/j.ejmech.2024.116458 MCF7 1
38703557 10.1016/j.ejmech.2024.116458 A549 1
38703557 10.1016/j.ejmech.2024.116458 HCT-116 1

Data from ChEMBL 36 via Core Engine