Compound Detail

CHEMBL5402903

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Cc1n(CC#N)c2c([n+]1C)C(=O)c1cc3ccccc3cc1C2=O.[I-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5402903
Phase	Preclinical
Structure Type	MOL
InChI Key	BMFQURRWTZBKES-UHFFFAOYSA-M
Parent Compound	CHEMBL5498781
Active Moiety	CHEMBL5498781

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

316.3

MW (Da)

2.07

ALogP

HBA

HBD

66.7

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	6.34	6.34	460.0	1
TE-1 CHEMBL2366092	IC50	6.17	6.17	670.0	1
5637 CHEMBL612565	IC50	6.14	6.14	720.0	1
L929 CHEMBL612267	IC50	5.02	5.02	9570.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	460.0	nM	6.34	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	38079530
TE-1	IC50	=	670.0	nM	6.17	Antiproliferative activity against human TE-1 cells assessed as inhibition of ce...	38079530
5637	IC50	=	720.0	nM	6.14	Antiproliferative activity against human 5637 cells assessed as inhibition of ce...	38079530
L929	IC50	=	9570.0	nM	5.02	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