Compound Detail

CHEMBL3746346

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CCCCCCCCC(CCCCCCCCC(=O)OC)SCC(=O)N[C@H](C(=O)OC)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3746346
Phase	Preclinical
Structure Type	MOL
InChI Key	CZGCEDSBPRAIMX-BTMGADRYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

535.8

MW (Da)

7.16

ALogP

HBA

HBD

81.7

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	4.47	4.47	33600.0	1
MDA-MB-231 CHEMBL400	IC50	4.41	4.41	38600.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.37	4.34	42500.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	33600.0	nM	4.47	Cytotoxicity against human HepG2 cells by MTT assay	26586599
MDA-MB-231	IC50	=	38600.0	nM	4.41	Cytotoxicity against human MDA-MB-231 cells by MTT assay	26586599
NON-PROTEIN TARGET	IC50	=	42500.0	nM	4.37	Cytotoxicity against human SKOV3 cells by MTT assay	26586599
NON-PROTEIN TARGET	IC50	=	49100.0	nM	4.31	Cytotoxicity against human DU145 cells by MTT assay	26586599

PubMed	DOI	Target Context	# Activities
26586599	10.1016/j.bmcl.2015.10.086	Staphylococcus aureus	2
26586599	10.1016/j.bmcl.2015.10.086	NON-PROTEIN TARGET	2
26586599	10.1016/j.bmcl.2015.10.086	Raoultella planticola	1
26586599	10.1016/j.bmcl.2015.10.086	Candida albicans	1
26586599	10.1016/j.bmcl.2015.10.086	Pseudomonas aeruginosa	1
26586599	10.1016/j.bmcl.2015.10.086	Escherichia coli	1
26586599	10.1016/j.bmcl.2015.10.086	Bacillus subtilis	1
26586599	10.1016/j.bmcl.2015.10.086	Micrococcus luteus	1
26586599	10.1016/j.bmcl.2015.10.086	MDA-MB-231	1
26586599	10.1016/j.bmcl.2015.10.086	HepG2	1

Data from ChEMBL 36 via Core Engine