Compound Detail

CHEMBL5639334

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COc1ccc(C(=O)Nc2cc(-c3ccnc(N4CCCC(CO)C4)c3)ccn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5639334
Phase	Preclinical
Structure Type	MOL
InChI Key	QWSSVSDPMTUNOK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.5

MW (Da)

3.61

ALogP

HBA

HBD

87.6

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	7.12	7.12	76.0	1
HeLa CHEMBL399	IC50	6.57	6.57	272.0	1
A549 CHEMBL392	IC50	5.61	5.61	2439.0	1
L02 CHEMBL4296457	IC50	5.59	5.59	2595.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	76.0	nM	7.12	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	37837671
HeLa	IC50	=	272.0	nM	6.57	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	37837671
A549	IC50	=	2439.0	nM	5.61	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	37837671
L02	IC50	=	2595.0	nM	5.59	Cytotoxicity against human L02 cells assessed as inhibition of cell growth incub...	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

Data from ChEMBL 36 via Core Engine