Compound Detail

CHEMBL5563240

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COc1ccc(NC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5563240
Phase	Preclinical
Structure Type	MOL
InChI Key	QTKWVCMLAYDAQL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

344.4

MW (Da)

3.86

ALogP

HBA

HBD

106.4

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 4.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RCC4 CHEMBL4483279	IC50	4.7	4.7	20000.0	1
A498 CHEMBL614516	IC50	4.7	4.7	20000.0	1
Unchecked CHEMBL612545	IC50	4.6	4.6	25000.0	1
786-0 CHEMBL613102	IC50	4.6	4.6	25000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A498	IC50	=	20000.0	nM	4.7	Antiproliferative activity against human A498 cells incubated for 48 hrs by XTT ...	38894897
RCC4	IC50	=	20000.0	nM	4.7	Antiproliferative activity against human RCC4 cells incubated for 48 hrs by XTT ...	38894897
786-0	IC50	=	25000.0	nM	4.6	Antiproliferative activity against human 786-0 cells incubated for 48 hrs by XTT...	38894897
Unchecked	IC50	=	25000.0	nM	4.6	Antiproliferative activity against human Sunitinib-resistant 786-R cells incubat...	38894897

PubMed	DOI	Target Context	# Activities
38894897	10.1021/acsmedchemlett.4c00053	Unchecked	3
38894897	10.1021/acsmedchemlett.4c00053	A498	1
38894897	10.1021/acsmedchemlett.4c00053	RCC4	1
38894897	10.1021/acsmedchemlett.4c00053	786-0	1
38894897	10.1021/acsmedchemlett.4c00053	CAL-27	1
38894897	10.1021/acsmedchemlett.4c00053	CAL-33	1

Data from ChEMBL 36 via Core Engine