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Compound Detail

CHEMBL4466894

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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(OS(=O)(=O)c5ccc(C)cc5)c4)=C2OC1(C)C)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4466894
Phase Preclinical
Structure Type MOL
InChI Key NKKVHQCGKZGHGR-UZMGNQHFSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

757.0
MW (Da)
9.96
ALogP
8
HBA
1
HBD
124.0
PSA (Ų)
0.08
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H56O8S
MW 757.00
Aromatic Rings 2
Heavy Atoms 54
NP-Likeness 1.52

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
MCF7
CHEMBL387
 IC50 4.8 4.8 15780.0 1
HeLa
CHEMBL399
 IC50 4.73 4.73 18430.0 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
MCF7 IC50 = 15780.0 nM 4.8 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30500683
HeLa IC50 = 18430.0 nM 4.73 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