Compound Detail

CHEMBL2269413

MUNRONIN A

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C=C1[C@@H]2[C@@H](OC(=O)C=C[C@@]2(C)[C@H]2CC(=O)OC2(C)C)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=CC(O)OC3=O)C[C@H]3O[C@]132

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2269413
Name	MUNRONIN A
Phase	Preclinical
Structure Type	MOL
InChI Key	HEZRGKNYFJXOKF-OEHNLNNJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

528.5

MW (Da)

1.90

ALogP

HBA

HBD

138.0

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 6.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.36	6.36	440.0	1
SW480 CHEMBL612544	IC50	6.07	6.07	860.0	1
MCF7 CHEMBL387	IC50	5.82	5.82	1500.0	1
A549 CHEMBL392	IC50	5.8	5.8	1600.0	1
SMMC-7721 CHEMBL613831	IC50	5.64	5.64	2300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	440.0	nM	6.36	Cytotoxicity against human HL60 cells incubated for 48 hrs by MTT assay	25798528
SW480	IC50	=	860.0	nM	6.07	Cytotoxicity against human SW480 cells incubated for 48 hrs by MTT assay	25798528
MCF7	IC50	=	1500.0	nM	5.82	Cytotoxicity against human MCF7 cells incubated for 48 hrs by MTT assay	25798528
A549	IC50	=	1600.0	nM	5.8	Cytotoxicity against human A549 cells incubated for 48 hrs by MTT assay	25798528
SMMC-7721	IC50	=	2300.0	nM	5.64	Cytotoxicity against human SMMC7721 cells incubated for 48 hrs by MTT assay	25798528

PubMed	DOI	Target Context	# Activities
25798528	10.1021/np501057f	Tobacco mosaic virus	4
-	10.1016/S0040-4020(03)00573-8	Pieris brassicae	2
25798528	10.1021/np501057f	HL-60	1
25798528	10.1021/np501057f	SMMC-7721	1
25798528	10.1021/np501057f	A549	1
25798528	10.1021/np501057f	MCF7	1
25798528	10.1021/np501057f	SW480	1

Data from ChEMBL 36 via Core Engine