Compound Detail

CHEMBL5639406

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CCOc1ccc(C(=O)Nc2cc(-c3ccnc(N4CCC(O)CC4)c3)ccn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5639406
Phase	Preclinical
Structure Type	MOL
InChI Key	XNIVLUCZJVCPBA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.5

MW (Da)

3.76

ALogP

HBA

HBD

87.6

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.99

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	6.99	6.99	103.0	1
L02 CHEMBL4296457	IC50	6.88	6.88	132.0	1
HeLa CHEMBL399	IC50	5.87	5.87	1363.0	1
A549 CHEMBL392	IC50	5.27	5.27	5342.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	103.0	nM	6.99	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	37837671
L02	IC50	=	132.0	nM	6.88	Cytotoxicity against human L02 cells assessed as inhibition of cell growth incub...	37837671
HeLa	IC50	=	1363.0	nM	5.87	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	37837671
A549	IC50	=	5342.0	nM	5.27	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	37837671

PubMed	DOI	Target Context	# Activities
37837671	10.1016/j.ejmech.2023.115858	MDA-MB-231	1
37837671	10.1016/j.ejmech.2023.115858	L02	1
37837671	10.1016/j.ejmech.2023.115858	A549	1
37837671	10.1016/j.ejmech.2023.115858	HeLa	1
37837671	10.1016/j.ejmech.2023.115858	ADMET	1
37837671	10.1016/j.ejmech.2023.115858	Unchecked	1

Data from ChEMBL 36 via Core Engine