Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5568387

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(CCC(=O)NCC1CC2C=CC1C2)NCCOc1ccc(-c2ccc(CC(=O)NCc3ccccc3)nc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5568387
Phase Preclinical
Structure Type MOL
InChI Key YMKAZYAZVSKHMT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

566.7
MW (Da)
4.21
ALogP
5
HBA
3
HBD
109.4
PSA (Ų)
0.20
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H38N4O4
MW 566.70
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -0.86

Activity Summary

IC50 3 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.62 6.62 241.0 1
HCT-116
CHEMBL394
 IC50 6.55 6.55 282.0 1
MCF7
CHEMBL387
 IC50 6.33 6.33 464.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 241.0 nM 6.62 Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ... 38703557
HCT-116 IC50 = 282.0 nM 6.55 Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by M... 38703557
MCF7 IC50 = 464.0 nM 6.33 Antiproliferative activity against human MCF7 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