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Compound Detail

CHEMBL4530752

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CC(C)=CC[C@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(OCCCCCBr)c(O)c4)=C2OC1(C)C)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4530752
Phase Preclinical
Structure Type MOL
InChI Key ODKAEGAIPQUTFG-CNDIJILOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

751.8
MW (Da)
10.83
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.05
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H59BrO6
MW 751.84
Aromatic Rings 1
Heavy Atoms 50
NP-Likeness 1.86

Activity Summary

IC50 2 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.03 5.03 9290.0 1
HeLa
CHEMBL399
 IC50 4.81 4.81 15490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 9290.0 nM 5.03 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30500683
HeLa IC50 = 15490.0 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