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Compound Detail

CHEMBL510977

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COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL510977
Phase Preclinical
Structure Type MOL
InChI Key OQQLWHSEFACXNN-SDSYWWGPSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

712.8
MW (Da)
3.41
ALogP
12
HBA
5
HBD
181.4
PSA (Ų)
0.15
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C39H52O12
MW 712.83
Aromatic Rings 1
Heavy Atoms 51
NP-Likeness 2.47

Activity Summary

IC50 6 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.7 6.7 200.0 1
PC-3
CHEMBL390
 IC50 6.52 6.52 300.0 1
HeLa
CHEMBL399
 IC50 5.35 5.35 4500.0 1
U-251
CHEMBL615022
 IC50 5.24 5.24 5800.0 1
Calu-1
CHEMBL613505
 IC50 5.22 5.22 6000.0 1
Raji
CHEMBL614628
 IC50 4.39 4.39 41140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 200.0 nM 6.7 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30629433
PC-3 IC50 = 300.0 nM 6.52 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 30629433
HeLa IC50 = 4500.0 nM 5.35 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 30629433
U-251 IC50 = 5800.0 nM 5.24 Antiproliferative activity against human U251MG cells after 72 hrs by MTT assay 30629433
Calu-1 IC50 = 6000.0 nM 5.22 Antiproliferative activity against human Calu1 cells after 72 hrs by MTT assay 30629433
Raji IC50 = 41140.0 nM 4.39 Cytotoxicity against human Raji cells by MTT assay 19251412

Literature References

PubMed DOI Target Context # Activities
19251412 10.1016/j.bmcl.2009.02.045 HepG2 1
19251412 10.1016/j.bmcl.2009.02.045 Raji 1
30629433 10.1021/acs.jnatprod.8b00630 PC-3 1
30629433 10.1021/acs.jnatprod.8b00630 HeLa 1
30629433 10.1021/acs.jnatprod.8b00630 MCF7 1
30629433 10.1021/acs.jnatprod.8b00630 Calu-1 1
30629433 10.1021/acs.jnatprod.8b00630 U-251 1

Data from ChEMBL 36 via Core Engine