Compound Detail

CHEMBL3322516

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C=C1C(=O)O[C@H]2[C@@H]1CC/C(C)=C\CC[C@@]1(C)O[C@@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3322516
Phase	Preclinical
Structure Type	MOL
InChI Key	KTEXNACQROZXEV-PEQUNRPBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

248.3

MW (Da)

2.76

ALogP

HBA

HBD

38.8

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.16	6.16	700.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.46	5.42	3500.0	2
MCF7 CHEMBL387	IC50	4.89	4.89	13000.0	1
C6 CHEMBL614657	IC50	4.38	4.38	41800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	700.0	nM	6.16	Inhibition of TNFalpha-stimulated NF-kappaB (unknown origin) expressed in HEK293...	30067035
NON-PROTEIN TARGET	IC50	=	3500.0	nM	5.46	Cytotoxicity against human SUM159 cells assessed as cell viability after 72 hrs ...	25102048
NON-PROTEIN TARGET	IC50	=	4200.0	nM	5.38	Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by...	25102048
MCF7	IC50	=	13000.0	nM	4.89	Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by...	25102048
C6	IC50	=	41800.0	nM	4.38	Cytotoxicity against rat C6 cells assessed as cell viability after 72 hrs by CCK...	25102048

PubMed	DOI	Target Context	# Activities
25102048	10.1021/jm5009456	NON-PROTEIN TARGET	2
25102048	10.1021/jm5009456	MCF7	1
25102048	10.1021/jm5009456	C6	1
30067035	10.1021/acs.jnatprod.8b00161	Unchecked	1

Data from ChEMBL 36 via Core Engine