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Compound Detail

CHEMBL4515181

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CC(=O)Oc1ccc(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@H]3CCC(C)(C)O[C@]34OC2=O)cc1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4515181
Phase Preclinical
Structure Type MOL
InChI Key ANQVVDGVVSLEAV-RFEGKJPDSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

704.9
MW (Da)
8.99
ALogP
9
HBA
0
HBD
114.4
PSA (Ų)
0.09
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H56O9
MW 704.90
Aromatic Rings 1
Heavy Atoms 51
NP-Likeness 1.46

Activity Summary

IC50 3 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.32 5.32 4830.0 1
HeLa
CHEMBL399
 IC50 5.27 5.27 5320.0 1
A549
CHEMBL392
 IC50 4.91 4.91 12320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 4830.0 nM 5.32 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30500683
HeLa IC50 = 5320.0 nM 5.27 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 30500683
A549 IC50 = 12320.0 nM 4.91 Antiproliferative activity against human A549 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