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Compound Detail

CHEMBL469426

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C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(CO)[C@@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL469426
Phase Preclinical
Structure Type MOL
InChI Key RGJSIZOZMBPAIL-YUVWTAJSSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

550.6
MW (Da)
0.76
ALogP
10
HBA
5
HBD
155.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H42O10
MW 550.65
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 3.47

Activity Summary

IC50 12 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 7.3 6.76 50.0 2
A549
CHEMBL392
 IC50 7.3 7.3 50.0 1
MCF7
CHEMBL387
 IC50 6.52 5.91 300.0 2
BXPC-3
CHEMBL614530
 IC50 6.52 6.52 300.0 1
LoVo
CHEMBL614721
 IC50 6.52 6.52 300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.4 6.4 400.0 1
Unchecked
CHEMBL612545
 IC50 6.16 6.16 700.0 1
Calu-1
CHEMBL613505
 IC50 5.22 5.22 6000.0 1
HeLa
CHEMBL399
 IC50 5.16 5.16 7000.0 1
U-251
CHEMBL615022
 IC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 50.0 nM 7.3 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 19555122
A549 IC50 = 50.0 nM 7.3 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 19555122
BXPC-3 IC50 = 300.0 nM 6.52 Antiproliferative activity against human BxPC3 cells after 72 hrs by MTT assay 19555122
LoVo IC50 = 300.0 nM 6.52 Antiproliferative activity against human LoVo cells after 72 hrs by MTT assay 19555122
MCF7 IC50 = 300.0 nM 6.52 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 19555122
NON-PROTEIN TARGET IC50 = 400.0 nM 6.4 Antiproliferative activity against human U373 cells after 72 hrs by MTT assay 19555122
PC-3 IC50 = 600.0 nM 6.22 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 30629433
Unchecked IC50 = 700.0 nM 6.16 Inhibition of pig cerebral cortex Na+/K+-ATPase by colorimetric microplate-based... 19555122
MCF7 IC50 = 5000.0 nM 5.3 Antiproliferative activity against human MCF7 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
HeLa IC50 = 7000.0 nM 5.16 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 30629433
U-251 IC50 = 8000.0 nM 5.1 Antiproliferative activity against human U251MG cells after 72 hrs by MTT assay 30629433

Literature References

PubMed DOI Target Context # Activities
16989527 10.1021/np060228l NON-PROTEIN TARGET 3
16989527 10.1021/np060228l Unchecked 2
19555122 10.1021/np800810f PC-3 1
19555122 10.1021/np800810f BXPC-3 1
19555122 10.1021/np800810f LoVo 1
19555122 10.1021/np800810f A549 1
19555122 10.1021/np800810f MCF7 1
19555122 10.1021/np800810f NON-PROTEIN TARGET 1
19555122 10.1021/np800810f Unchecked 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