Compound Detail

CHEMBL1800811

MADAGASCIN

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CC(C)=CCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1800811
Name	MADAGASCIN
Phase	Preclinical
Structure Type	MOL
InChI Key	AIEGEPAELPMAPY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

338.4

MW (Da)

3.53

ALogP

HBA

HBD

83.8

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 6 meas. best 5.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.3	5.15	5000.0	2
PC-3 CHEMBL390	IC50	5.22	5.22	6000.0	1
SK-MEL-28 CHEMBL614919	IC50	5.16	5.16	7000.0	1
LoVo CHEMBL614721	IC50	5.1	5.1	8000.0	1
A549 CHEMBL392	IC50	4.7	4.7	20000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	5000.0	nM	5.3	Cytotoxicity against human U373 cells after 72 hrs by MTT assay	21696954
PC-3	IC50	=	6000.0	nM	5.22	Cytotoxicity against human PC3 cells after 72 hrs by MTT assay	21696954
SK-MEL-28	IC50	=	7000.0	nM	5.16	Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTT assay	21696954
LoVo	IC50	=	8000.0	nM	5.1	Cytotoxicity against human LoVo cells after 72 hrs by MTT assay	21696954
NON-PROTEIN TARGET	IC50	=	10000.0	nM	5.0	Cytotoxicity against human OE21 cells after 72 hrs by MTT assay	21696954
A549	IC50	=	20000.0	nM	4.7	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	21696954

PubMed	DOI	Target Context	# Activities
21696954	10.1016/j.bmcl.2011.05.089	NON-PROTEIN TARGET	4
21696954	10.1016/j.bmcl.2011.05.089	A549	1
21696954	10.1016/j.bmcl.2011.05.089	PC-3	1
21696954	10.1016/j.bmcl.2011.05.089	SK-MEL-28	1
21696954	10.1016/j.bmcl.2011.05.089	LoVo	1

Data from ChEMBL 36 via Core Engine