Compound Detail

CHEMBL504873

ISOACTEOSIDE

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C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL504873
Name	ISOACTEOSIDE
Phase	Preclinical
Structure Type	MOL
InChI Key	FNMHEHXNBNCPCI-QEOJJFGVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

624.6

MW (Da)

-1.02

ALogP

HBA

HBD

245.3

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 8 meas. best 5.89

EC50 1 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	EC50	5.92	5.92	1200.0	1
Radical scavenging activity CHEMBL613712	IC50	5.89	5.295	1300.0	2
Hepatocyte CHEMBL3140324	IC50	5.28	5.28	5300.0	1
Macrophage metalloelastase CHEMBL4393	IC50	5.08	5.08	8220.0	1
72 kDa type IV collagenase CHEMBL333	IC50	5.05	5.05	8960.0	1
Collagenase 3 CHEMBL280	IC50	4.96	4.96	11090.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	4.84	4.84	14280.0	1
Stromelysin-1 CHEMBL283	IC50	4.04	4.04	91410.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	1200.0	nM	5.92	Antioxidant activity assessed as protection against peroxyl radical-induced alka...	19361168
Radical scavenging activity	IC50	=	1300.0	nM	5.89	Antioxidant activity assessed as DPPH free radical scavenging activity after 30 ...	11473417
Hepatocyte	IC50	=	5300.0	nM	5.28	Hepatoprotective activity in ddY mouse primary cultured hepatocytes assessed as ...	20159656
Macrophage metalloelastase	IC50	=	8220.0	nM	5.08	Inhibition of human recombinant MMP12 catalytic domain incubated for 20 mins by ...	22658537
72 kDa type IV collagenase	IC50	=	8960.0	nM	5.05	Inhibition of human recombinant MMP2 catalytic domain incubated for 20 mins by f...	22658537
Collagenase 3	IC50	=	11090.0	nM	4.96	Inhibition of human recombinant MMP13 catalytic domain incubated for 20 mins by ...	22658537
Matrix metalloproteinase-9	IC50	=	14280.0	nM	4.84	Inhibition of human recombinant MMP9 catalytic domain incubated for 20 mins by f...	22658537
Radical scavenging activity	IC50	=	20000.0	nM	4.7	Antioxidant activity assessed as DPPH free radical scavenging activity after 30 ...	16124783
Stromelysin-1	IC50	=	91410.0	nM	4.04	Inhibition of human recombinant MMP3 catalytic domain incubated for 20 mins by f...	22658537

PubMed	DOI	Target Context	# Activities
15568791	10.1021/np040006s	PBMC	12
9599250	10.1021/np9703914	ADMET	7
20159656	10.1016/j.bmc.2010.01.047	L929	5
20159656	10.1016/j.bmc.2010.01.047	Hepatocyte	4
20159656	10.1016/j.bmc.2010.01.047	Mus musculus	4
11473417	10.1021/np0100845	NON-PROTEIN TARGET	3
9599250	10.1021/np9703914	Respiratory syncytial virus	3
30817148	10.1021/acs.jnatprod.8b00975	Cryptococcus neoformans	2
22658537	10.1016/j.bmc.2012.04.063	Collagenase 3	2
22658537	10.1016/j.bmc.2012.04.063	Macrophage metalloelastase	2
22658537	10.1016/j.bmc.2012.04.063	Matrix metalloproteinase-9	2
22658537	10.1016/j.bmc.2012.04.063	Stromelysin-1	2
22658537	10.1016/j.bmc.2012.04.063	72 kDa type IV collagenase	2
34999211	10.1016/j.bmcl.2022.128528	No relevant target	2
20159656	10.1016/j.bmc.2010.01.047	Peritoneal macrophage cell	2
19361168	10.1021/np900038j	No relevant target	1
19361168	10.1021/np900038j	NON-PROTEIN TARGET	1
16124783	10.1021/np0501233	Radical scavenging activity	1
9599250	10.1021/np9703914	Unchecked	1
11473417	10.1021/np0100845	Radical scavenging activity	1

Data from ChEMBL 36 via Core Engine