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Compound Detail

CHEMBL5568161

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CC(NC(=O)CCCC(=O)NCCOc1ccc(-c2ccc(CC(=O)NCc3ccccc3)nc2)cc1)C12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5568161
Phase Preclinical
Structure Type MOL
InChI Key SITLYYHMRWXDEG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

636.8
MW (Da)
5.99
ALogP
5
HBA
3
HBD
109.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H48N4O4
MW 636.84
Aromatic Rings 3
Heavy Atoms 47
NP-Likeness -0.90

Activity Summary

IC50 3 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.12 7.12 75.0 1
HCT-116
CHEMBL394
 IC50 6.87 6.87 136.0 1
A549
CHEMBL392
 IC50 6.81 6.81 155.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 75.0 nM 7.12 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 38703557
HCT-116 IC50 = 136.0 nM 6.87 Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by M... 38703557
A549 IC50 = 155.0 nM 6.81 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