Compound Detail

CHEMBL2448545

(+)-MILIUSANE XVIII

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COC(=O)C[C@@]1([C@H](O)/C=C(\C)CCC=C(C)C)C[C@H](O)C=CC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2448545
Name	(+)-MILIUSANE XVIII
Phase	Preclinical
Structure Type	MOL
InChI Key	LRHXPNHCPURRDF-OROLVADBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

336.4

MW (Da)

2.48

ALogP

HBA

HBD

83.8

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 6 meas. best 6.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.2	6.2	630.0	1
Lu1 CHEMBL613290	IC50	5.74	5.74	1820.0	1
Col2 CHEMBL614462	IC50	5.65	5.65	2260.0	1
LNCaP CHEMBL612518	IC50	5.62	5.62	2410.0	1
MCF7 CHEMBL387	IC50	5.52	5.52	3010.0	1
KB CHEMBL398	IC50	5.51	5.51	3070.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	630.0	nM	6.2	Cytotoxicity against human promyelocytic leukemia HL60 cell line	16420055
Lu1	IC50	=	1820.0	nM	5.74	Cytotoxicity against human lung carcinoma Lu1 cell line	16420055
Col2	IC50	=	2260.0	nM	5.65	Cytotoxicity against human colon carcinoma Col2 cell line	16420055
LNCaP	IC50	=	2410.0	nM	5.62	Cytotoxicity against human prostate carcinoma LNCaP cell line	16420055
MCF7	IC50	=	3010.0	nM	5.52	Cytotoxicity against human breast carcinoma MCF7 cell line	16420055
KB	IC50	=	3070.0	nM	5.51	Cytotoxicity against human oral epidermoid carcinoma KB cell line	16420055

PubMed	DOI	Target Context	# Activities
16420055	10.1021/jm0509492	KB	1
16420055	10.1021/jm0509492	Lu1	1
16420055	10.1021/jm0509492	Col2	1
16420055	10.1021/jm0509492	LNCaP	1
16420055	10.1021/jm0509492	MCF7	1
16420055	10.1021/jm0509492	HL-60	1

Data from ChEMBL 36 via Core Engine