Compound Detail

CHEMBL4168912

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COc1ccc([C@@H]2C/C(=N/OCc3cn(-c4ccccc4CO)nn3)c3cc(CC=C(C)C)c(OC)cc3O2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4168912
Phase	Preclinical
Structure Type	MOL
InChI Key	QXUGULVFKFKSNL-SDMDAYGVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

554.6

MW (Da)

5.73

ALogP

HBA

HBD

100.2

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.63	4.63	23380.0	1
PC-3 CHEMBL390	IC50	4.58	4.58	26550.0	1
HCT-116 CHEMBL394	IC50	4.52	4.52	29890.0	1
A549 CHEMBL392	IC50	4.51	4.51	30700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	23380.0	nM	4.63	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 48 hrs...	29335212
PC-3	IC50	=	26550.0	nM	4.58	Cytotoxicity against human PC3 cells assessed as growth inhibition after 48 hrs ...	29335212
HCT-116	IC50	=	29890.0	nM	4.52	Cytotoxicity against human HCT116 cells assessed as growth inhibition after 48 h...	29335212
A549	IC50	=	30700.0	nM	4.51	Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs...	29335212

PubMed	DOI	Target Context	# Activities
29335212	10.1016/j.ejmech.2018.01.006	A549	2
29335212	10.1016/j.ejmech.2018.01.006	MCF7	2
29335212	10.1016/j.ejmech.2018.01.006	HCT-116	2
29335212	10.1016/j.ejmech.2018.01.006	PC-3	2

Data from ChEMBL 36 via Core Engine