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Compound Detail

CHEMBL4446994

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CCCCCCCC(=O)Oc1cc(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)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4446994
Phase Preclinical
Structure Type MOL
InChI Key BVENUROWETTYAE-RSEAUEDCSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

747.0
MW (Da)
11.11
ALogP
8
HBA
1
HBD
108.4
PSA (Ų)
0.05
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H66O8
MW 747.03
Aromatic Rings 1
Heavy Atoms 54
NP-Likeness 1.49

Activity Summary

IC50 2 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.82 4.82 15320.0 1
HEL
CHEMBL613888
 IC50 4.73 4.73 18720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 15320.0 nM 4.82 Antiproliferative activity against human K562 cells after 72 hrs by MTT assay 30500683
HEL IC50 = 18720.0 nM 4.73 Antiproliferative activity against HEL 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