Compound Detail

CHEMBL5411055

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CC(C)n1c[n+](C)c2c1C(=O)c1cc3ccccc3cc1C2=O.[I-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5411055
Phase	Preclinical
Structure Type	MOL
InChI Key	XSBOIJYJSAGBSD-UHFFFAOYSA-M
Parent Compound	CHEMBL5499248
Active Moiety	CHEMBL5499248

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

305.4

MW (Da)

2.82

ALogP

HBA

HBD

43.0

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
TE-1 CHEMBL2366092	IC50	6.38	6.38	420.0	1
A549 CHEMBL392	IC50	6.35	6.35	450.0	1
5637 CHEMBL612565	IC50	6.12	6.12	750.0	1
L929 CHEMBL612267	IC50	4.08	4.08	84000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
TE-1	IC50	=	420.0	nM	6.38	Antiproliferative activity against human TE-1 cells assessed as inhibition of ce...	38079530
A549	IC50	=	450.0	nM	6.35	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	38079530
5637	IC50	=	750.0	nM	6.12	Antiproliferative activity against human 5637 cells assessed as inhibition of ce...	38079530
L929	IC50	=	84000.0	nM	4.08	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