Compound Detail

CHEMBL3338608

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CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccc2ccccc2c1)C(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3338608
Phase	Preclinical
Structure Type	MOL
InChI Key	DZSXHFLXTQQACG-PIJRPZOOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

551.8

MW (Da)

5.23

ALogP

HBA

HBD

87.7

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	7.89	7.89	13.0	1
KB CHEMBL398	IC50	7.89	7.89	13.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	13.0	nM	7.89	Cytotoxicity against human KB cells assessed as reduction in cell growth after 3...	25442315
HepG2	IC50	=	13.0	nM	7.89	Cytotoxicity against human HepG2 cells assessed as reduction in cell growth afte...	25442315

PubMed	DOI	Target Context	# Activities
25442315	10.1016/j.bmcl.2014.09.065	KB	1
25442315	10.1016/j.bmcl.2014.09.065	HepG2	1
25442315	10.1016/j.bmcl.2014.09.065	NON-PROTEIN TARGET	1
25442315	10.1016/j.bmcl.2014.09.065	MCF7	1

Data from ChEMBL 36 via Core Engine