Compound Detail

CHEMBL4795790

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C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccoc3)[C@@H](O)C[C@]12O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4795790
Phase	Preclinical
Structure Type	MOL
InChI Key	NSPGFWJCCSYSKY-SDAJXFDFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

374.5

MW (Da)

3.85

ALogP

HBA

HBD

73.8

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BJ CHEMBL614358	IC50	5.72	5.72	1900.0	1
CCRF-CEM CHEMBL382	IC50	5.44	5.44	3600.0	1
MCF7 CHEMBL387	IC50	4.97	4.97	10600.0	1
HeLa CHEMBL399	IC50	4.84	4.84	14500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BJ	IC50	=	1900.0	nM	5.72	Cytotoxicity against human BJ cells assessed as reduction in cell viability incu...	32645647
CCRF-CEM	IC50	=	3600.0	nM	5.44	Cytotoxicity against human CEM cells assessed as reduction in cell viability inc...	32645647
MCF7	IC50	=	10600.0	nM	4.97	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	32645647
HeLa	IC50	=	14500.0	nM	4.84	Cytotoxicity against human HeLa cells assessed as reduction in cell viability in...	32645647

PubMed	DOI	Target Context	# Activities
32645647	10.1016/j.ejmech.2020.112520	HeLa	13
32645647	10.1016/j.ejmech.2020.112520	Unchecked	4
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	BJ	1

Data from ChEMBL 36 via Core Engine