Compound Detail

CHEMBL5289050

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CCCn1c2cc(OCCC(C)C)ccc2c2cc[n+](Cc3ccccn3)c(C)c21.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5289050
Phase	Preclinical
Structure Type	MOL
InChI Key	MYLAXHVFTIRMMF-UHFFFAOYSA-M
Parent Compound	CHEMBL5315673
Active Moiety	CHEMBL5315673

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

402.6

MW (Da)

5.67

ALogP

HBA

HBD

30.9

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	6.7	6.7	200.0	1
MDA-MB-231 CHEMBL400	IC50	6.7	6.7	200.0	1
Hs 683 CHEMBL612596	IC50	6.7	6.7	200.0	1
PANC-1 CHEMBL614139	IC50	6.7	6.7	200.0	1
T98G CHEMBL614775	IC50	6.7	6.7	200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	200.0	nM	6.7	Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ...	34332400
MDA-MB-231	IC50	=	200.0	nM	6.7	Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b...	34332400
PANC-1	IC50	=	200.0	nM	6.7	Antiproliferative activity against human PANC-1 cells incubated for 72 hrs by MT...	34332400
T98G	IC50	=	200.0	nM	6.7	Antiproliferative activity against human T98G cells incubated for 72 hrs by MTT ...	34332400
Hs 683	IC50	=	200.0	nM	6.7	Antiproliferative activity against human Hs 683 cells incubated for 72 hrs by MT...	34332400

PubMed	DOI	Target Context	# Activities
34332400	10.1016/j.ejmech.2021.113688	A549	1
34332400	10.1016/j.ejmech.2021.113688	MDA-MB-231	1
34332400	10.1016/j.ejmech.2021.113688	PANC-1	1
34332400	10.1016/j.ejmech.2021.113688	T98G	1
34332400	10.1016/j.ejmech.2021.113688	Hs 683	1

Data from ChEMBL 36 via Core Engine