Compound Detail

CHEMBL4790596

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CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccoc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4790596
Phase	Preclinical
Structure Type	MOL
InChI Key	BPHYPOAWEKURQX-FUVMXNIJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

416.6

MW (Da)

4.42

ALogP

HBA

HBD

79.9

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BJ CHEMBL614358	IC50	5.4	5.4	4000.0	1
CCRF-CEM CHEMBL382	IC50	5.03	5.03	9400.0	1
HeLa CHEMBL399	IC50	4.85	4.85	14200.0	1
MCF7 CHEMBL387	IC50	4.79	4.79	16100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BJ	IC50	=	4000.0	nM	5.4	Cytotoxicity against human BJ cells assessed as reduction in cell viability incu...	32645647
CCRF-CEM	IC50	=	9400.0	nM	5.03	Cytotoxicity against human CEM cells assessed as reduction in cell viability inc...	32645647
HeLa	IC50	=	14200.0	nM	4.85	Cytotoxicity against human HeLa cells assessed as reduction in cell viability in...	32645647
MCF7	IC50	=	16100.0	nM	4.79	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	32645647

PubMed	DOI	Target Context	# Activities
32645647	10.1016/j.ejmech.2020.112520	CCRF-CEM	1
32645647	10.1016/j.ejmech.2020.112520	MCF7	1
32645647	10.1016/j.ejmech.2020.112520	HeLa	1
32645647	10.1016/j.ejmech.2020.112520	BJ	1
32645647	10.1016/j.ejmech.2020.112520	Unchecked	1

Data from ChEMBL 36 via Core Engine