Compound Detail

CHEMBL2442946

FLEMINGSIN

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(-c2coc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c2=O)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2442946
Name	FLEMINGSIN
Phase	Preclinical
Structure Type	MOL
InChI Key	HTHLDJJBNQWUJJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

436.5

MW (Da)

5.60

ALogP

HBA

HBD

100.1

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 5.43

Ki 2 meas. best 5.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sialidase CHEMBL5189	IC50	5.43	5.43	3750.0	1
Sialidase CHEMBL5189	Ki	5.43	5.43	3680.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	4.76	4.76	17400.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	Ki	4.72	4.72	19200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sialidase	IC50	=	3750.0	nM	5.43	Inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-a...	24054487
Sialidase	Ki	=	3680.0	nM	5.43	Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-meth...	24054487
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	17400.0	nM	4.76	Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate...	26704263
Tyrosine-protein phosphatase non-receptor type 1	Ki	=	19200.0	nM	4.72	Non-competitive inhibition of human recombinant PTP1B using p-nitrophenyl phosph...	26704263

PubMed	DOI	Target Context	# Activities
24054487	10.1016/j.bmc.2013.08.049	Sialidase	3
26704263	10.1016/j.bmcl.2015.12.021	Tyrosine-protein phosphatase non-receptor type 1	2
29482940	10.1016/j.bmcl.2018.02.026	BV-2	1

Data from ChEMBL 36 via Core Engine