Compound Detail

CHEMBL1719948

MORUSINOL

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CC(C)(O)CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1719948
Name	MORUSINOL
Phase	Preclinical
Structure Type	MOL
InChI Key	AFOKZNPZDXHDHD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

438.5

MW (Da)

4.46

ALogP

HBA

HBD

120.4

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 5.77

Ki 1 meas. best 5.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	IC50	5.77	5.77	1700.0	1
Acetylcholinesterase CHEMBL220	Ki	5.51	5.51	3100.0	1
THP-1 CHEMBL614245	IC50	5.37	5.37	4300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	1700.0	nM	5.77	Inhibition of BuChE (unknown origin)	-
Acetylcholinesterase	Ki	=	3100.0	nM	5.51	Inhibition of AChE (unknown origin)	-
THP-1	IC50	=	4300.0	nM	5.37	Cytotoxicity against human THP1 cells after 24 hrs by WST1 assay	24901948

PubMed	DOI	Target Context	# Activities
27908762	10.1016/j.bmcl.2016.11.046	Mus musculus	5
27908762	10.1016/j.bmcl.2016.11.046	RAW264.7	5
27908762	10.1016/j.bmcl.2016.11.046	NON-PROTEIN TARGET	3
24901948	10.1021/np401025f	THP-1	2
24901948	10.1021/np401025f	NON-PROTEIN TARGET	2
36651644	10.1021/acs.jnatprod.2c00843	Replicase polyprotein 1ab	2
21511472	10.1016/j.bmcl.2011.03.060	Beta-secretase 1	1
-	10.1007/s00044-012-0353-y	Cholinesterase	1
-	10.1007/s00044-012-0353-y	Acetylcholinesterase	1
24901948	10.1021/np401025f	Transcription factor p65	1

Data from ChEMBL 36 via Core Engine