Compound Detail

CHEMBL1088321

SOPHORAPTEROCARPAN A

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CC(C)=CCc1cc2c(cc1O)O[C@H]1c3ccc(O)cc3OC[C@@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1088321
Name	SOPHORAPTEROCARPAN A
Phase	Preclinical
Structure Type	MOL
InChI Key	AZLNYSCXKUKIRV-JXFKEZNVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

324.4

MW (Da)

4.22

ALogP

HBA

HBD

58.9

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 5.7

Ki 1 meas. best 5.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sialidase CHEMBL5189	Ki	5.75	5.75	1780.0	1
Sialidase CHEMBL5189	IC50	5.7	5.7	2010.0	1
Sialidase CHEMBL1075100	IC50	4.94	4.94	11590.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sialidase	Ki	=	1780.0	nM	5.75	Noncompetitive inhibition of Clostridium perfringens neuraminidase	20363636
Sialidase	IC50	=	2010.0	nM	5.7	Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-...	20363636
Sialidase	IC50	=	11590.0	nM	4.94	Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA ...	20363636

PubMed	DOI	Target Context	# Activities
20363636	10.1016/j.bmc.2010.03.005	Sialidase	11
19836230	10.1016/j.bmcl.2009.09.108	MCF7	3
19836230	10.1016/j.bmcl.2009.09.108	Tyrosine-protein phosphatase non-receptor type 1	1
19836230	10.1016/j.bmcl.2009.09.108	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine