Compound Detail

CHEMBL3775326

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3775326
Phase	Preclinical
Structure Type	MOL
InChI Key	BGDVLFHAAVUIIM-FNCVBFRFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

301.3

MW (Da)

-1.46

ALogP

HBA

HBD

134.8

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.41	5.41	3920.0	1
MRC5 CHEMBL614181	IC50	5.28	5.28	5260.0	1
Raji CHEMBL614628	IC50	4.83	4.83	14740.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	3920.0	nM	5.41	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	26859071
MRC5	IC50	=	5260.0	nM	5.28	Cytotoxicity against human MRC5 cells after 72 hrs by MTT assay	26859071
Raji	IC50	=	14740.0	nM	4.83	Antiproliferative activity against human Raji cells after 72 hrs by MTT assay	26859071

PubMed	DOI	Target Context	# Activities
26859071	10.1016/j.ejmech.2016.01.037	K562	29
26859071	10.1016/j.ejmech.2016.01.037	HT-29	1
26859071	10.1016/j.ejmech.2016.01.037	NON-PROTEIN TARGET	1
26859071	10.1016/j.ejmech.2016.01.037	Jurkat	1
26859071	10.1016/j.ejmech.2016.01.037	Raji	1
26859071	10.1016/j.ejmech.2016.01.037	MCF7	1
26859071	10.1016/j.ejmech.2016.01.037	HeLa	1
26859071	10.1016/j.ejmech.2016.01.037	MRC5	1

Data from ChEMBL 36 via Core Engine