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Compound Detail

CHEMBL447312

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C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H]5O[C@@H]6O[C@H](CO)C[C@@H](O)[C@]6(O)O[C@@H]5C[C@@]43CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL447312
Phase Preclinical
Structure Type MOL
InChI Key HIFCBBCVEWARQA-KQERWQABSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

550.6
MW (Da)
0.77
ALogP
10
HBA
5
HBD
155.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
3
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 3.40

Activity Summary

IC50 12 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 7.4 6.46 40.0 2
A549
CHEMBL392
 IC50 7.4 7.4 40.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.0 7.0 100.0 1
MCF7
CHEMBL387
 IC50 6.7 6.55 200.0 2
LoVo
CHEMBL614721
 IC50 6.7 6.7 200.0 1
HeLa
CHEMBL399
 IC50 6.52 6.52 300.0 1
BXPC-3
CHEMBL614530
 IC50 6.52 6.52 300.0 1
Unchecked
CHEMBL612545
 IC50 6.4 6.4 400.0 1
Calu-1
CHEMBL613505
 IC50 6.22 6.22 600.0 1
U-251
CHEMBL615022
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 40.0 nM 7.4 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 19555122
A549 IC50 = 40.0 nM 7.4 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 19555122
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Antiproliferative activity against human U373 cells after 72 hrs by MTT assay 19555122
LoVo IC50 = 200.0 nM 6.7 Antiproliferative activity against human LoVo cells after 72 hrs by MTT assay 19555122
MCF7 IC50 = 200.0 nM 6.7 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30629433
BXPC-3 IC50 = 300.0 nM 6.52 Antiproliferative activity against human BxPC3 cells after 72 hrs by MTT assay 19555122
HeLa IC50 = 300.0 nM 6.52 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 30629433
MCF7 IC50 = 400.0 nM 6.4 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 19555122
Unchecked IC50 = 400.0 nM 6.4 Inhibition of pig cerebral cortex Na+/K+-ATPase by colorimetric microplate-based... 19555122
Calu-1 IC50 = 600.0 nM 6.22 Antiproliferative activity against human Calu1 cells after 72 hrs by MTT assay 30629433
U-251 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human U251MG cells after 72 hrs by MTT assay 30629433
PC-3 IC50 = 3000.0 nM 5.52 Antiproliferative activity against human PC3 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 HeLa 1
30629433 10.1021/acs.jnatprod.8b00630 PC-3 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