Compound Detail

CHEMBL4212236

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CC1=C(COC(=O)c2ccoc2)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](Cl)[C@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4212236
Phase	Preclinical
Structure Type	MOL
InChI Key	DJSTYSQUGMGGML-IOFRUXFOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

601.1

MW (Da)

5.01

ALogP

HBA

HBD

123.3

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.54	4.505	28600.0	2
Vero CHEMBL391	IC50	4.51	4.51	30600.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	28600.0	nM	4.54	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us...	28923386
Vero	IC50	=	30600.0	nM	4.51	Cytotoxicity against African green monkey Vero cells assessed as reduction in ce...	28923386
Vero	IC50	=	31200.0	nM	4.51	Cytotoxicity against African green monkey Vero cells assessed as reduction in ce...	28923386
MCF7	IC50	=	33500.0	nM	4.47	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us...	28923386

PubMed	DOI	Target Context	# Activities
28923386	10.1016/j.ejmech.2017.09.004	HeLa	2
28923386	10.1016/j.ejmech.2017.09.004	A549	2
28923386	10.1016/j.ejmech.2017.09.004	MCF7	2
28923386	10.1016/j.ejmech.2017.09.004	Vero	2

Data from ChEMBL 36 via Core Engine