Compound Detail

CHEMBL504794

beta-ESCIN

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C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(CO)C(CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](CO)C4CC[C@@]3(C)[C@@]1(C)C[C@H]2O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL504794
Name	beta-ESCIN
Phase	Preclinical
Structure Type	MOL
InChI Key	VSRMYECBCGPXAW-SIVHJCNUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1117.2

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C54H84O24
MW	1117.24

Activity Summary

IC50 6 meas. best 5.85

Ki 2 meas. best 6.11

EC50 1 meas. best 5.16

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Solute carrier organic anion transporter family member 1B1 CHEMBL1697668	Ki	6.11	6.11	780.0	1
Solute carrier organic anion transporter family member 1B1 CHEMBL1697668	IC50	5.85	5.85	1412.5	1
Solute carrier organic anion transporter family member 1B3 CHEMBL1743121	Ki	5.58	5.58	2610.0	1
Solute carrier organic anion transporter family member 1B3 CHEMBL1743121	IC50	5.47	5.47	3388.4	1
No relevant target CHEMBL2362975	EC50	5.16	5.16	7000.0	1
ECV-304 CHEMBL614035	IC50	4.47	4.375	34000.0	4

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Solute carrier organic anion transporter family member 1B1	Ki	=	780.0	nM	6.11	Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells	23571415
Solute carrier organic anion transporter family member 1B1	IC50	=	1412.54	nM	5.85	pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO ce...	23571415
Solute carrier organic anion transporter family member 1B3	Ki	=	2610.0	nM	5.58	Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells	23571415
Solute carrier organic anion transporter family member 1B3	IC50	=	3388.44	nM	5.47	pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO ce...	23571415
No relevant target	EC50	=	7000.0	nM	5.16	Reduction in surface tension in 0.1 M PBS after 10 mins by Wilhelmy plate method...	22503361
ECV-304	IC50	=	34000.0	nM	4.47	Membranolytic activity in human ECV304 cells assessed as leakage of intracellula...	22503361
ECV-304	IC50	=	34000.0	nM	4.47	Membrane toxicity against human ECV304 cells after 2 hrs by LDH release assay	24084294
ECV-304	IC50	=	52000.0	nM	4.28	Cytotoxicity against human ECV304 cells after 72 hrs by Hoechst 33258 staining b...	22503361
ECV-304	IC50	=	52000.0	nM	4.28	Cytotoxicity against human ECV304 cells after 72 hrs by MTT assay	24084294

Literature References

PubMed	DOI	Target Context	# Activities
24084294	10.1016/j.bmc.2013.09.008	ECV-304	4
23571415	10.1124/mol.112.084152	Solute carrier organic anion transporter family member 1B3	3
23571415	10.1124/mol.112.084152	Solute carrier organic anion transporter family member 1B1	3
22503361	10.1016/j.bmc.2012.03.032	ECV-304	2
22503361	10.1016/j.bmc.2012.03.032	No relevant target	2
12444669	10.1021/np020023m	Prostaglandin G/H synthase 2	1

Data from ChEMBL 36 via Core Engine