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

CHEMBL4442080

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
CC(C)=CC[C@H]1C[C@]23C[C@@H](CC=C(C)C)C(C)(C)[C@H]4CCC(C)(C)O[C@]42OC(=O)C(C(=O)c2ccc(O)c(O)c2)=C3OC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4442080
Phase Preclinical
Structure Type MOL
InChI Key MDEWFSYXXQBBOB-UZOBQHOWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

620.8
MW (Da)
8.55
ALogP
7
HBA
2
HBD
102.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H52O7
MW 620.83
Aromatic Rings 1
Heavy Atoms 45
NP-Likeness 1.76

Activity Summary

IC50 3 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEL
CHEMBL613888
 IC50 5.32 5.32 4790.0 1
K562
CHEMBL385
 IC50 5.11 5.11 7690.0 1
MCF7
CHEMBL387
 IC50 4.87 4.87 13490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEL IC50 = 4790.0 nM 5.32 Antiproliferative activity against HEL cells after 72 hrs by MTT assay 30500683
K562 IC50 = 7690.0 nM 5.11 Antiproliferative activity against human K562 cells after 72 hrs by MTT assay 30500683
MCF7 IC50 = 13490.0 nM 4.87 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30500683

Literature References

PubMed DOI Target Context # Activities
30500683 10.1016/j.ejmech.2018.11.046 HEL 39
30500683 10.1016/j.ejmech.2018.11.046 K562 1
30500683 10.1016/j.ejmech.2018.11.046 HeLa 1
30500683 10.1016/j.ejmech.2018.11.046 MCF7 1
30500683 10.1016/j.ejmech.2018.11.046 A549 1

Data from ChEMBL 36 via Core Engine