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Compound Detail

CHEMBL4647396

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COc1ccccc1OCCNCC(O)COc1ccc(-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4647396
Phase Preclinical
Structure Type MOL
InChI Key YZGXWNKKKRJRMW-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
3.77
ALogP
5
HBA
2
HBD
60.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27NO4
MW 393.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.46

Activity Summary

IC50 3 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-MEL-5
CHEMBL614922
 IC50 5.23 5.23 5860.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.22 5.22 6010.0 1
A-375
CHEMBL613859
 IC50 5.08 5.08 8370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL-5 IC50 = 5860.0 nM 5.23 Antiproliferative activity against human SK-MEL-5 cells assessed as cell growth ... 32216987
SK-MEL-28 IC50 = 6010.0 nM 5.22 Antiproliferative activity against human SK-MEL-28 cells assessed as cell growth... 32216987
A-375 IC50 = 8370.0 nM 5.08 Antiproliferative activity against human A375 cells assessed as cell growth inhi... 32216987

Literature References

PubMed DOI Target Context # Activities
32216987 10.1016/j.bmc.2020.115404 SK-MEL-5 1
32216987 10.1016/j.bmc.2020.115404 SK-MEL-28 1
32216987 10.1016/j.bmc.2020.115404 A-375 1

Data from ChEMBL 36 via Core Engine