Compound Detail

CHEMBL5430012

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CCn1c2c([n+](CC)c1C)C(=O)c1cc3ccccc3cc1C2=O.[I-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5430012
Phase	Preclinical
Structure Type	MOL
InChI Key	QMAUETUPGYSNOA-UHFFFAOYSA-M
Parent Compound	CHEMBL5499876
Active Moiety	CHEMBL5499876

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

319.4

MW (Da)

3.05

ALogP

HBA

HBD

43.0

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	7.16	7.16	70.0	1
TE-1 CHEMBL2366092	IC50	6.38	6.38	420.0	1
5637 CHEMBL612565	IC50	6.06	6.06	880.0	1
L929 CHEMBL612267	IC50	4.47	4.47	33800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	70.0	nM	7.16	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	38079530
TE-1	IC50	=	420.0	nM	6.38	Antiproliferative activity against human TE-1 cells assessed as inhibition of ce...	38079530
5637	IC50	=	880.0	nM	6.06	Antiproliferative activity against human 5637 cells assessed as inhibition of ce...	38079530
L929	IC50	=	33800.0	nM	4.47	Antiproliferative activity against mouse L929 cells assessed as inhibition of ce...	38079530

PubMed	DOI	Target Context	# Activities
38079530	10.1021/acs.jmedchem.3c01551	A549	1
38079530	10.1021/acs.jmedchem.3c01551	L929	1
38079530	10.1021/acs.jmedchem.3c01551	TE-1	1
38079530	10.1021/acs.jmedchem.3c01551	5637	1

Data from ChEMBL 36 via Core Engine