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Compound Detail

CHEMBL1095238

HELLEBRIN
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C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1095238
Name HELLEBRIN
Phase Preclinical
Structure Type MOL
InChI Key DCSLTSSPIJWEJN-YRFFWODSSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

724.8
MW (Da)
-0.79
ALogP
15
HBA
8
HBD
246.0
PSA (Ų)
0.13
QED
3
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C36H52O15
MW 724.80
Aromatic Rings 1
Heavy Atoms 51
NP-Likeness 2.61

Activity Summary

IC50 10 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 8.22 8.01 6.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.15 7.7625 7.0 4
PC-3
CHEMBL390
 IC50 7.96 7.96 11.0 1
MCF7
CHEMBL387
 IC50 7.36 7.225 44.0 2
SK-MEL-28
CHEMBL614919
 IC50 7.17 7.17 68.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 6.0 nM 8.22 Cytotoxicity against human A549 cells after 3 days by MTT assay 23706005
NON-PROTEIN TARGET IC50 = 7.0 nM 8.15 Growth inhibition of human Hs683 cells after 72 hrs by MTT assay 20361780
NON-PROTEIN TARGET IC50 = 7.0 nM 8.15 Cytotoxicity against human Hs683 cells after 3 days by MTT assay 23706005
PC-3 IC50 = 11.0 nM 7.96 Cytotoxicity against human PC3 cells after 3 days by MTT assay 23706005
A549 IC50 = 16.0 nM 7.8 Growth inhibition of human A549 cells after 72 hrs by MTT assay 20361780
NON-PROTEIN TARGET IC50 = 36.0 nM 7.44 Cytotoxicity against human U373 cells after 3 days by MTT assay 23706005
MCF7 IC50 = 44.0 nM 7.36 Cytotoxicity against human MCF7 cells after 3 days by MTT assay 23706005
NON-PROTEIN TARGET IC50 = 49.0 nM 7.31 Growth inhibition of human U373 cells after 72 hrs by MTT assay 20361780
SK-MEL-28 IC50 = 68.0 nM 7.17 Cytotoxicity against human SK-MEL-28 cells after 3 days by MTT assay 23706005
MCF7 IC50 = 82.0 nM 7.09 Growth inhibition of human MCF7 cells after 72 hrs by MTT assay 20361780

Literature References

PubMed DOI Target Context # Activities
23706005 10.1021/np400034d NON-PROTEIN TARGET 3
20361780 10.1021/np900746k NON-PROTEIN TARGET 2
20361780 10.1021/np900746k A549 1
20361780 10.1021/np900746k MCF7 1
20361780 10.1021/np900746k B16-F10 1
20361780 10.1021/np900746k CT26 1
23706005 10.1021/np400034d B16-F10 1
23706005 10.1021/np400034d SK-MEL-28 1
23706005 10.1021/np400034d A549 1
23706005 10.1021/np400034d PC-3 1
23706005 10.1021/np400034d MCF7 1

Data from ChEMBL 36 via Core Engine