Compound Detail

CHEMBL5440020

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CC(C)=CCn1c[n+](C)c2c1C(=O)c1cc3ccccc3cc1C2=O.[I-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5440020
Phase	Preclinical
Structure Type	MOL
InChI Key	LIHWEXFJMDUZHV-UHFFFAOYSA-M
Parent Compound	CHEMBL5500238
Active Moiety	CHEMBL5500238

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

331.4

MW (Da)

3.21

ALogP

HBA

HBD

43.0

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.95

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5637 CHEMBL612565	IC50	5.95	5.95	1130.0	1
A549 CHEMBL392	IC50	5.74	5.74	1810.0	1
TE-1 CHEMBL2366092	IC50	4.66	4.66	22000.0	1
L929 CHEMBL612267	IC50	4.23	4.23	58700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5637	IC50	=	1130.0	nM	5.95	Antiproliferative activity against human 5637 cells assessed as inhibition of ce...	38079530
A549	IC50	=	1810.0	nM	5.74	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	38079530
TE-1	IC50	=	22000.0	nM	4.66	Antiproliferative activity against human TE-1 cells assessed as inhibition of ce...	38079530
L929	IC50	=	58700.0	nM	4.23	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