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Compound Detail

CHEMBL479310

HEDERACOLCHISIDE A
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C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL479310
Name HEDERACOLCHISIDE A
Phase Preclinical
Structure Type MOL
InChI Key SOLICHUQXFAOEP-YDIXZRNLSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

913.1
MW (Da)
1.35
ALogP
16
HBA
10
HBD
274.8
PSA (Ų)
0.12
QED
3
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C47H76O17
MW 913.11
Aromatic Rings 0
Heavy Atoms 64
NP-Likeness 2.63

Activity Summary

IC50 13 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.24 4.9725 5800.0 4
SMMC-7721
CHEMBL613831
 IC50 5.12 5.12 7600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.05 5.05 8900.0 1
ADMET
CHEMBL612558
 IC50 4.9 4.4033 12600.0 3
L02
CHEMBL4296457
 IC50 4.67 4.67 21120.0 1
DLD-1
CHEMBL614285
 IC50 4.21 4.21 62000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 5800.0 nM 5.24 Antitumor activity against human A549 cells xenografted in mouse assessed as tum... 37859723
A549 IC50 = 6000.0 nM 5.22 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 29131631
A549 IC50 = 6300.0 nM 5.2 Cytotoxicity against human A549 cells assessed as inhibition of cell growth afte... 25958248
SMMC-7721 IC50 = 7600.0 nM 5.12 Cytotoxicity against human SMMC7721 cells assessed as inhibition of cell growth ... 25958248
NON-PROTEIN TARGET IC50 = 8900.0 nM 5.05 Cytotoxicity against human Bel7402 cells assessed as inhibition of cell growth a... 25958248
ADMET IC50 = 12600.0 nM 4.9 Cytotoxicity against human HL7702 cells assessed as inhibition of cell growth af... 25958248
L02 IC50 = 21120.0 nM 4.67 Cytotoxicity against human L02 cells by MTT assay 33964439
ADMET IC50 = 58000.0 nM 4.24 Cytotoxicity against human WS1 cells after 48 hrs by resazurin reduction test 19200744
A549 IC50 = 59000.0 nM 4.23 Cytotoxicity against human A549 cells after 48 hrs by resazurin reduction test 19200744
DLD-1 IC50 = 62000.0 nM 4.21 Cytotoxicity against human DLD1 cells after 48 hrs by resazurin reduction test 19200744
ADMET IC50 = 86000.0 nM 4.07 Cell membrane permeabilization in human WS1 cells assessed as drug level causing... 19200744

Literature References

PubMed DOI Target Context # Activities
33964439 10.1016/j.bmcl.2021.128080 L02 17
8699187 10.1021/np960208r Biomphalaria alexandrina 4
19200744 10.1016/j.bmc.2009.01.022 ADMET 3
25958248 10.1016/j.bmcl.2015.04.049 ADMET 3
33964439 10.1016/j.bmcl.2021.128080 No relevant target 2
19200744 10.1016/j.bmc.2009.01.022 A549 2
19200744 10.1016/j.bmc.2009.01.022 DLD-1 2
25958248 10.1016/j.bmcl.2015.04.049 NON-PROTEIN TARGET 1
37859723 10.1039/d3md00296a A549 1
29131631 10.1021/acs.jnatprod.7b00578 Erythrocyte 1
29131631 10.1021/acs.jnatprod.7b00578 MCF7 1
29131631 10.1021/acs.jnatprod.7b00578 Unchecked 1
29131631 10.1021/acs.jnatprod.7b00578 KB 1
29131631 10.1021/acs.jnatprod.7b00578 MDA-MB-231 1
29131631 10.1021/acs.jnatprod.7b00578 A549 1
25958248 10.1016/j.bmcl.2015.04.049 SMMC-7721 1
25958248 10.1016/j.bmcl.2015.04.049 A549 1
10514313 10.1021/np9901837 HL-60 1
8699187 10.1021/np960208r Aspergillus fumigatus 1
8699187 10.1021/np960208r Cryptococcus neoformans 1

Data from ChEMBL 36 via Core Engine