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Compound Detail

CHEMBL4449077

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CCC(=O)Oc1ccc(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@H]3CCC(C)(C)O[C@]34OC2=O)cc1OC(=O)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449077
Phase Preclinical
Structure Type MOL
InChI Key NPIIEIJJLDTIFI-WHKBGKHOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

733.0
MW (Da)
9.77
ALogP
9
HBA
0
HBD
114.4
PSA (Ų)
0.08
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H60O9
MW 732.96
Aromatic Rings 1
Heavy Atoms 53
NP-Likeness 1.34

Activity Summary

IC50 2 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEL
CHEMBL613888
 IC50 5.02 5.02 9520.0 1
HeLa
CHEMBL399
 IC50 4.81 4.81 15370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEL IC50 = 9520.0 nM 5.02 Antiproliferative activity against HEL cells after 72 hrs by MTT assay 30500683
HeLa IC50 = 15370.0 nM 4.81 Antiproliferative activity against human HeLa 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