Compound Detail

CHEMBL4216921

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CC.CO[C@H]1/C=C/C=C/C=C/C[C@H](O)[C@H](C)[C@@H](OC(=O)[C@@H](C)NC(=O)CC(C)C)/C(C)=C\CCc2cc(O)cc(c2)NC(=O)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4216921
Phase	Preclinical
Structure Type	MOL
InChI Key	MEVVKVOPMKGYRK-OMQGOSEYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

626.8

MW (Da)

Natural Product First in Class Prodrug

Molecular Formula	C36H54N2O7
MW	626.84

IC50 3 meas. best 5.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BV-2 CHEMBL614781	IC50	5.08	5.08	8300.0	1
PC-3 CHEMBL390	IC50	4.92	4.92	11900.0	1
HepG2 CHEMBL395	IC50	4.69	4.69	20500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BV-2	IC50	=	8300.0	nM	5.08	Inhibition of LPS-induced nitric oxide production in mouse BV2 cells after 24 hr...	30132670
PC-3	IC50	=	11900.0	nM	4.92	Cytotoxicity against human PC3 cells after 72 hrs by sulforhodamine B assay	30132670
HepG2	IC50	=	20500.0	nM	4.69	Cytotoxicity against human HepG2 cells after 72 hrs by sulforhodamine B assay	30132670

PubMed	DOI	Target Context	# Activities
30132670	10.1021/acs.jnatprod.8b00203	BV-2	2
30132670	10.1021/acs.jnatprod.8b00203	HepG2	1
30132670	10.1021/acs.jnatprod.8b00203	PC-3	1

Data from ChEMBL 36 via Core Engine