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Compound Detail

CHEMBL4447028

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C=CC(=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@@](CC=C(C)C)(C2=O)C4=O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4447028
Phase Preclinical
Structure Type MOL
InChI Key JWDJQYRUCVOACM-LMBMDBOASA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

656.9
MW (Da)
8.98
ALogP
7
HBA
1
HBD
107.0
PSA (Ų)
0.05
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 C41H52O7
MW 656.86
Aromatic Rings 1
Heavy Atoms 48
NP-Likeness 2.06

Activity Summary

IC50 3 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEL
CHEMBL613888
 IC50 5.33 5.33 4660.0 1
K562
CHEMBL385
 IC50 4.97 4.97 10700.0 1
HeLa
CHEMBL399
 IC50 4.71 4.71 19450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEL IC50 = 4660.0 nM 5.33 Antiproliferative activity against HEL cells after 72 hrs by MTT assay 30500683
K562 IC50 = 10700.0 nM 4.97 Antiproliferative activity against human K562 cells after 72 hrs by MTT assay 30500683
HeLa IC50 = 19450.0 nM 4.71 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