Compound Detail

CHEMBL4516416

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CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)[C@@H](OC(C)=O)[C@@H]4O[C@@]342)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4516416
Phase	Preclinical
Structure Type	MOL
InChI Key	BRPJDFFSMWYTKD-NFOWWEFNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

444.6

MW (Da)

3.82

ALogP

HBA

HBD

74.4

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	5.89	5.89	1300.0	1
MCF7 CHEMBL387	IC50	5.36	5.36	4400.0	1
A2780 CHEMBL614004	IC50	5.31	5.31	4900.0	1
BJ CHEMBL614358	IC50	5.24	5.24	5700.0	1
HeLa CHEMBL399	IC50	4.76	4.76	17500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	1300.0	nM	5.89	Antiproliferative activity against human CEM cells assessed as reduction in cell...	31325787
MCF7	IC50	=	4400.0	nM	5.36	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	31325787
A2780	IC50	=	4900.0	nM	5.31	Antiproliferative activity against human A2780 cells assessed as reduction in ce...	31325787
BJ	IC50	=	5700.0	nM	5.24	Cytotoxicity against human BJ cells assessed as reduction in cell viability afte...	31325787
HeLa	IC50	=	17500.0	nM	4.76	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	31325787

PubMed	DOI	Target Context	# Activities
31325787	10.1016/j.ejmech.2019.07.028	CCRF-CEM	6
31325787	10.1016/j.ejmech.2019.07.028	MCF7	1
31325787	10.1016/j.ejmech.2019.07.028	HeLa	1
31325787	10.1016/j.ejmech.2019.07.028	A2780	1
31325787	10.1016/j.ejmech.2019.07.028	Hep 3B2	1
31325787	10.1016/j.ejmech.2019.07.028	BJ	1
31325787	10.1016/j.ejmech.2019.07.028	Sodium/potassium-transporting ATPase	1

Data from ChEMBL 36 via Core Engine