Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL444941

HEDERACOLCHISIDE A1
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)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 CHEMBL444941
Name HEDERACOLCHISIDE A1
Phase Preclinical
Structure Type MOL
InChI Key FYSAXYBPXKLMJO-IFECXJOTSA-N
11
Targets
34
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

897.1
MW (Da)
2.37
ALogP
15
HBA
9
HBD
254.5
PSA (Ų)
0.13
QED
3
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 C47H76O16
MW 897.11
Aromatic Rings 0
Heavy Atoms 63
NP-Likeness 2.65

Activity Summary

IC50 34 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 6.23 6.23 590.0 1
PC-3
CHEMBL390
 IC50 6.07 6.07 850.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.89 5.5355 1300.0 20
U-937
CHEMBL612794
 IC50 5.62 5.62 2370.0 1
ADMET
CHEMBL612558
 IC50 5.52 5.38 3000.0 2
HL-60
CHEMBL383
 IC50 5.5 5.5 3130.0 1
A549
CHEMBL392
 IC50 5.4 5.1633 4000.0 3
DLD-1
CHEMBL614285
 IC50 5.4 5.1 4000.0 2
HepG2
CHEMBL395
 IC50 5.38 5.38 4210.0 1
HT-29
CHEMBL384
 IC50 5.32 5.32 4770.0 1
L02
CHEMBL4296457
 IC50 5.15 5.15 7130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 590.0 nM 6.23 Anti-inflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS... 30808589
PC-3 IC50 = 850.0 nM 6.07 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 29958763
NON-PROTEIN TARGET IC50 = 1300.0 nM 5.89 Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability a... 27592134
NON-PROTEIN TARGET IC50 = 1700.0 nM 5.77 Cytotoxicity against human SGC7901 cells assessed as reduction in cell viability... 27592134
NON-PROTEIN TARGET IC50 = 1700.0 nM 5.77 Cytotoxicity against human SGC7901 cells assessed as reduction in cell viability... 27592134
NON-PROTEIN TARGET IC50 = 2200.0 nM 5.66 Cytotoxicity against human U251 cells assessed as reduction in cell viability af... 27592134
NON-PROTEIN TARGET IC50 = 2200.0 nM 5.66 Cytotoxicity against human U251 cells assessed as reduction in cell viability af... 27592134
NON-PROTEIN TARGET IC50 = 2200.0 nM 5.66 Growth inhibition of human U251 cells after 48 hrs by MTT assay 27866816
NON-PROTEIN TARGET IC50 = 2200.0 nM 5.66 Antiproliferative activity against human HCT116 cells after 48 hrs by resazurin ... 27866816
NON-PROTEIN TARGET IC50 = 2200.0 nM 5.66 Antiproliferative activity against human U251 cells after 48 hrs by resazurin re... 27866816
NON-PROTEIN TARGET IC50 = 2200.0 nM 5.66 Antiproliferative activity against human NCI-H460 cells after 48 hrs by resazuri... 27866816
NON-PROTEIN TARGET IC50 = 2200.0 nM 5.66 Antiproliferative activity against human SMMC7721 cells after 48 hrs by resazuri... 27866816
U-937 IC50 = 2370.0 nM 5.62 Antiproliferative activity against human U937 cells after 48 hrs by MTT assay 29958763
NON-PROTEIN TARGET IC50 = 2800.0 nM 5.55 Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... 27592134
NON-PROTEIN TARGET IC50 = 2800.0 nM 5.55 Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... 27592134
NON-PROTEIN TARGET IC50 = 2800.0 nM 5.55 Growth inhibition of human SMMC7721 cells after 48 hrs by MTT assay 27866816
ADMET IC50 = 3000.0 nM 5.52 Cell membrane permeabilization in human WS1 cells assessed as drug level causing... 19200744
HL-60 IC50 = 3130.0 nM 5.5 Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay 29958763
NON-PROTEIN TARGET IC50 = 3300.0 nM 5.48 Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability a... 27592134
NON-PROTEIN TARGET IC50 = 3700.0 nM 5.43 Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... 27592134

Literature References

PubMed DOI Target Context # Activities
33964439 10.1016/j.bmcl.2021.128080 L02 22
27592134 10.1016/j.bmcl.2016.08.077 NON-PROTEIN TARGET 13
27866816 10.1016/j.bmcl.2016.11.021 NON-PROTEIN TARGET 10
30808589 10.1016/j.bmcl.2019.02.022 RAW264.7 8
8699187 10.1021/np960208r Biomphalaria alexandrina 6
19200744 10.1016/j.bmc.2009.01.022 ADMET 3
27592134 10.1016/j.bmcl.2016.08.077 Mus musculus 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
29958763 10.1016/j.bmc.2018.06.026 PC-3 1
33964439 10.1016/j.bmcl.2021.128080 Erythrocyte 1
29958763 10.1016/j.bmc.2018.06.026 U-937 1
29958763 10.1016/j.bmc.2018.06.026 HL-60 1
29958763 10.1016/j.bmc.2018.06.026 A549 1
29958763 10.1016/j.bmc.2018.06.026 HepG2 1
29958763 10.1016/j.bmc.2018.06.026 HT-29 1
27866816 10.1016/j.bmcl.2016.11.021 No relevant target 1
27866816 10.1016/j.bmcl.2016.11.021 Mus musculus 1
10514313 10.1021/np9901837 HL-60 1

Data from ChEMBL 36 via Core Engine