Compound Detail

CHEMBL1779450

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COc1ccc(C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](O[C@H]4C=C5C[C@@H](O)CC[C@]5(C)[C@H]5CC[C@]6(C)[C@@H]([C@H](C)CCC[C@@H](C)CO)[C@@H](O)C[C@H]6[C@H]45)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1779450
Phase	Preclinical
Structure Type	MOL
InChI Key	HAKHDZSSSPGBFB-MPAORWIRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

875.1

MW (Da)

3.67

ALogP

HBA

HBD

220.1

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C47H70O15
MW	875.06
Aromatic Rings	1
Heavy Atoms	62
NP-Likeness	2.09

Activity Summary

IC50 5 meas. best 7.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bel-7402 CHEMBL614279	IC50	7.3	7.3	50.0	1
HCT-8 CHEMBL613510	IC50	7.12	7.12	75.0	1
BGC-823 CHEMBL614526	IC50	7.11	7.11	78.0	1
A549 CHEMBL392	IC50	7.06	7.06	87.0	1
A2780 CHEMBL614004	IC50	5.72	5.72	1900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bel-7402	IC50	=	50.0	nM	7.3	Cytotoxicity against human Bel7402 cells after 72 hrs by MTT assay	21530251
HCT-8	IC50	=	75.0	nM	7.12	Cytotoxicity against human HCT8 cells after 72 hrs by MTT assay	21530251
BGC-823	IC50	=	78.0	nM	7.11	Cytotoxicity against human BGC823 cells after 72 hrs by MTT assay	21530251
A549	IC50	=	87.0	nM	7.06	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	21530251
A2780	IC50	=	1900.0	nM	5.72	Cytotoxicity against human A2780 cells after 72 hrs by MTT assay	21530251

Literature References

PubMed	DOI	Target Context	# Activities
21530251	10.1016/j.bmcl.2011.04.030	HCT-8	1
21530251	10.1016/j.bmcl.2011.04.030	Bel-7402	1
21530251	10.1016/j.bmcl.2011.04.030	BGC-823	1
21530251	10.1016/j.bmcl.2011.04.030	A2780	1
21530251	10.1016/j.bmcl.2011.04.030	A549	1

Data from ChEMBL 36 via Core Engine