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Compound Detail

CHEMBL4448136

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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)c5cccs5)c4)=C2OC1(C)C)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4448136
Phase Preclinical
Structure Type MOL
InChI Key ZPKBMSOBBZAGGI-UQDLORKWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

713.0
MW (Da)
10.16
ALogP
8
HBA
1
HBD
107.0
PSA (Ų)
0.07
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 C43H52O7S
MW 712.95
Aromatic Rings 2
Heavy Atoms 51
NP-Likeness 1.50

Activity Summary

IC50 3 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEL
CHEMBL613888
 IC50 5.02 5.02 9560.0 1
HeLa
CHEMBL399
 IC50 4.97 4.97 10800.0 1
K562
CHEMBL385
 IC50 4.86 4.86 13920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEL IC50 = 9560.0 nM 5.02 Antiproliferative activity against HEL cells after 72 hrs by MTT assay 30500683
HeLa IC50 = 10800.0 nM 4.97 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 30500683
K562 IC50 = 13920.0 nM 4.86 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