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Compound Detail

CHEMBL5563891

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CC(NC(=O)CCCC(=O)NCCCOc1ccc(-c2ccc(CC(=O)NCc3ccccc3)nc2)cc1)C12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5563891
Phase Preclinical
Structure Type MOL
InChI Key YUOLATMRXNABPB-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

650.9
MW (Da)
6.38
ALogP
5
HBA
3
HBD
109.4
PSA (Ų)
0.16
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H50N4O4
MW 650.86
Aromatic Rings 3
Heavy Atoms 48
NP-Likeness -0.87

Activity Summary

IC50 3 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.64 6.64 229.0 1
MCF7
CHEMBL387
 IC50 6.51 6.51 307.0 1
A549
CHEMBL392
 IC50 6.12 6.12 765.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 229.0 nM 6.64 Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by M... 38703557
MCF7 IC50 = 307.0 nM 6.51 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 38703557
A549 IC50 = 765.0 nM 6.12 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