Compound Detail

CHEMBL506661

ILLUDALIC ACID

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CC1(C)Cc2c(O)c(C=O)c3c(c2C1)C(=O)OC(O)C3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL506661
Name	ILLUDALIC ACID
Phase	Preclinical
Structure Type	MOL
InChI Key	BDEDPKFUFGCVCJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

276.3

MW (Da)

1.36

ALogP

HBA

HBD

83.8

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 7 meas. best 7.18

Ki 3 meas. best 5.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein phosphatase F CHEMBL3521	IC50	7.18	6.25	66.0	3
Unchecked CHEMBL612545	IC50	7.18	7.18	66.0	1
Unchecked CHEMBL612545	Ki	5.16	5.16	7000.0	1
Receptor-type tyrosine-protein phosphatase F CHEMBL3521	Ki	5.05	5.05	9000.0	1
Receptor-type tyrosine-protein phosphatase C CHEMBL3243	IC50	5.0	5.0	10000.0	1
Receptor-type tyrosine-protein phosphatase mu CHEMBL4661	IC50	4.8	4.8	16000.0	1
Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864	IC50	4.54	4.54	29000.0	1

Parameter	Value	Units	Species
T1/2	0.008333	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein phosphatase F	IC50	=	66.0	nM	7.18	Covalent inhibition of wildtype LAR catalytic domain D1 (unknown origin)	38599294
Unchecked	IC50	=	66.0	nM	7.18	Covalent inhibition of LAR C1536S mutant (unknown origin)	38599294
Receptor-type tyrosine-protein phosphatase F	IC50	=	1300.0	nM	5.89	Inhibition of human recombinant LAR	18579388
Receptor-type tyrosine-protein phosphatase F	IC50	=	2100.0	nM	5.68	Inhibition of LAR (unknown origin) using DiFMUP as substrate incubated for 30 mi...	31809044
Unchecked	Ki	=	7000.0	nM	5.16	Binding affinity to LAR C1536S mutant (unknown origin) assessed as inhibition co...	38599294
Receptor-type tyrosine-protein phosphatase F	Ki	=	9000.0	nM	5.05	Binding affinity to wildtype LAR catalytic domain D1 (unknown origin) assessed a...	38599294
Receptor-type tyrosine-protein phosphatase C	IC50	=	10000.0	nM	5.0	Inhibition of CD45 (unknown origin) using DiFMUP as substrate incubated for 30 m...	31809044
Receptor-type tyrosine-protein phosphatase mu	IC50	=	16000.0	nM	4.8	Inhibition of PTPmu (unknown origin) using DiFMUP as substrate incubated for 30 ...	31809044
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	29000.0	nM	4.54	Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 m...	31809044

PubMed	DOI	Target Context	# Activities
31809044	10.1021/acs.jnatprod.9b00663	Receptor-type tyrosine-protein phosphatase F	8
31809044	10.1021/acs.jnatprod.9b00663	Receptor-type tyrosine-protein phosphatase mu	3
31809044	10.1021/acs.jnatprod.9b00663	Receptor-type tyrosine-protein phosphatase C	3
38599294	10.1016/j.bmcl.2024.129740	Receptor-type tyrosine-protein phosphatase F	3
38599294	10.1016/j.bmcl.2024.129740	Unchecked	3
31809044	10.1021/acs.jnatprod.9b00663	Tyrosine-protein phosphatase non-receptor type 11	2
31809044	10.1021/acs.jnatprod.9b00663	Tyrosine-protein phosphatase non-receptor type 2	2
31809044	10.1021/acs.jnatprod.9b00663	Tyrosine-protein phosphatase non-receptor type 7	2
31809044	10.1021/acs.jnatprod.9b00663	Receptor-type tyrosine-protein phosphatase epsilon	2
31809044	10.1021/acs.jnatprod.9b00663	Dual specificity protein phosphatase 3	2
31809044	10.1021/acs.jnatprod.9b00663	Dual specificity protein phosphatase 22	2
18579388	10.1016/j.bmc.2008.06.014	Receptor-type tyrosine-protein phosphatase F	1

Data from ChEMBL 36 via Core Engine