Compound Detail

CHEMBL1079359

ISOROSMAQUINONE

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CC(C)C1=CC2=C(C(=O)C1=O)[C@@]13CCCC(C)(C)[C@@H]1[C@@H](O)[C@@H]2OC3=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1079359
Name	ISOROSMAQUINONE
Phase	Preclinical
Structure Type	MOL
InChI Key	NYZQYBFZGIKGRX-CLWJZODNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

344.4

MW (Da)

2.13

ALogP

HBA

HBD

80.7

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	4.6	4.555	25000.0	2
HEp-2 CHEMBL614735	IC50	4.41	4.405	39200.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	25000.0	nM	4.6	Cytotoxicity against human HeLa cells at lag phase of growth after 48 hrs by MTT...	19711987
HeLa	IC50	=	30800.0	nM	4.51	Cytotoxicity against human HeLa cells at exponential phase of growth after 48 hr...	19711987
HEp-2	IC50	=	39200.0	nM	4.41	Cytotoxicity against human Hep2 cells at exponential phase of growth after 48 hr...	19711987
HEp-2	IC50	=	39500.0	nM	4.4	Cytotoxicity against human Hep2 cells at lag phase of growth after 48 hrs by MTT...	19711987

PubMed	DOI	Target Context	# Activities
19711987	10.1021/np900047p	MCF7	2
19711987	10.1021/np900047p	A549	2
19711987	10.1021/np900047p	Vero	2
19711987	10.1021/np900047p	HEp-2	2
19711987	10.1021/np900047p	HeLa	2

Data from ChEMBL 36 via Core Engine