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Compound Detail

CHEMBL4558234

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C#CCOc1ccc(C(=O)C2=C3OC(C)(C)[C@@H](CC=C(C)C)C[C@@]34C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C2=O)C4=O)cc1OCC#C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4558234
Phase Preclinical
Structure Type MOL
InChI Key VQZWBFDPEQODHD-VDKPUCBMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

678.9
MW (Da)
9.20
ALogP
6
HBA
0
HBD
78.9
PSA (Ų)
0.07
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H54O6
MW 678.91
Aromatic Rings 1
Heavy Atoms 50
NP-Likeness 1.51

Activity Summary

IC50 2 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEL
CHEMBL613888
 IC50 5.05 5.05 8890.0 1
K562
CHEMBL385
 IC50 4.75 4.75 17610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEL IC50 = 8890.0 nM 5.05 Antiproliferative activity against HEL cells after 72 hrs by MTT assay 30500683
K562 IC50 = 17610.0 nM 4.75 Antiproliferative activity against human K562 cells after 72 hrs by MTT assay 30500683

Literature References

PubMed DOI Target Context # Activities
30500683 10.1016/j.ejmech.2018.11.046 HEL 1
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