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Compound Detail

CHEMBL4452901

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CCC(=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 CHEMBL4452901
Phase Preclinical
Structure Type MOL
InChI Key XILZTPNIXDHUSX-GUKZMKPLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

676.9
MW (Da)
9.16
ALogP
8
HBA
1
HBD
108.4
PSA (Ų)
0.10
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H56O8
MW 676.89
Aromatic Rings 1
Heavy Atoms 49
NP-Likeness 1.58

Activity Summary

IC50 2 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEL
CHEMBL613888
 IC50 5.01 5.01 9710.0 1
K562
CHEMBL385
 IC50 4.92 4.92 12100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEL IC50 = 9710.0 nM 5.01 Antiproliferative activity against HEL cells after 72 hrs by MTT assay 30500683
K562 IC50 = 12100.0 nM 4.92 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

Data from ChEMBL 36 via Core Engine