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Compound Detail

CHEMBL5566138

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O=C(CCCC(=O)NC1C2CC3CC(C2)CC1C3)NCCCOc1ccc(-c2ccc(CC(=O)NCc3ccccc3)nc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5566138
Phase Preclinical
Structure Type MOL
InChI Key BRQWIZQBPNTYHC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

622.8
MW (Da)
5.60
ALogP
5
HBA
3
HBD
109.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H46N4O4
MW 622.81
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness -0.89

Activity Summary

IC50 3 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.6 6.6 251.0 1
HCT-116
CHEMBL394
 IC50 6.54 6.54 286.0 1
A549
CHEMBL392
 IC50 6.09 6.09 812.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 251.0 nM 6.6 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 38703557
HCT-116 IC50 = 286.0 nM 6.54 Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by M... 38703557
A549 IC50 = 812.0 nM 6.09 Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ... 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