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Compound Detail

CHEMBL4530933

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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(O)c(OC(=O)CCCCCBr)c4)=C2OC1(C)C)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4530933
Phase Preclinical
Structure Type MOL
InChI Key ALERDEDHRRSZMR-XYBQXFIISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

779.9
MW (Da)
10.74
ALogP
7
HBA
1
HBD
107.0
PSA (Ų)
0.03
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 C44H59BrO7
MW 779.85
Aromatic Rings 1
Heavy Atoms 52
NP-Likeness 1.85

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 9620.0 1
K562
CHEMBL385
 IC50 4.84 4.84 14500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEL IC50 = 9620.0 nM 5.02 Antiproliferative activity against HEL cells after 72 hrs by MTT assay 30500683
K562 IC50 = 14500.0 nM 4.84 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
30500683 10.1016/j.ejmech.2018.11.046 A549 1

Data from ChEMBL 36 via Core Engine