Compound Detail

CHEMBL2152494

EMPETRIKARINOL B

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CCC(C)C(=O)c1c(O)cc(O)c2c1O[C@](C)(CCC=C(C)C)[C@@H](O)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2152494
Name	EMPETRIKARINOL B
Phase	Preclinical
Structure Type	MOL
InChI Key	OOUQAKUAWXZBEN-PTPQSVRFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

362.5

MW (Da)

4.13

ALogP

HBA

HBD

87.0

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 5.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	5.0	5.0	10000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.74	4.74	18400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	10000.0	nM	5.0	Antiproliferative activity against human A2780 cells assessed as reduction in ce...	30354100
NON-PROTEIN TARGET	IC50	=	18400.0	nM	4.74	Antiangiogenic activity in SV-40T transfected human HMEC1 cells assessed as inhi...	23030826

PubMed	DOI	Target Context	# Activities
26358281	10.1016/j.bmc.2015.08.028	PC-3	2
26358281	10.1016/j.bmc.2015.08.028	HT-29	2
26358281	10.1016/j.bmc.2015.08.028	Caenorhabditis elegans	2
23030826	10.1021/np300237n	NON-PROTEIN TARGET	1
26358281	10.1016/j.bmc.2015.08.028	Escherichia coli	1
26358281	10.1016/j.bmc.2015.08.028	Human immunodeficiency virus 1	1
26358281	10.1016/j.bmc.2015.08.028	MT4	1
26358281	10.1016/j.bmc.2015.08.028	Staphylococcus aureus	1
26358281	10.1016/j.bmc.2015.08.028	Enterococcus faecalis	1
30354100	10.1021/acs.jnatprod.8b00379	Plasmodium falciparum	1
30354100	10.1021/acs.jnatprod.8b00379	A2780	1

Data from ChEMBL 36 via Core Engine