Compound Detail

CHEMBL5400233

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5400233
Phase	Preclinical
Structure Type	MOL
InChI Key	OGRQYXHTBYGMLH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

465.5

MW (Da)

2.75

ALogP

HBA

HBD

121.5

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H1581 CHEMBL1075516	IC50	6.7	6.7	200.0	1
NCI-H1693 CHEMBL1075521	IC50	6.7	6.7	200.0	1
Unchecked CHEMBL612545	IC50	6.7	6.7	200.0	1
NCI-H157 CHEMBL614783	IC50	6.7	6.7	200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H1693	IC50	=	200.0	nM	6.7	Antiproliferative activity against human NCI-H1693 assessed as reduction in cell...	36893622
NCI-H157	IC50	=	200.0	nM	6.7	Antiproliferative activity against human NCI-H157 assessed as reduction in cell ...	36893622
Unchecked	IC50	=	200.0	nM	6.7	Antiproliferative activity against human DFCI024 cells assessed as reduction in ...	36893622
NCI-H1581	IC50	=	200.0	nM	6.7	Antiproliferative activity against human NCI-H1581 cells assessed as reduction i...	36893622

PubMed	DOI	Target Context	# Activities
36893622	10.1016/j.ejmech.2023.115219	NCI-H1693	1
36893622	10.1016/j.ejmech.2023.115219	NCI-H157	1
36893622	10.1016/j.ejmech.2023.115219	Unchecked	1
36893622	10.1016/j.ejmech.2023.115219	NCI-H1581	1

Data from ChEMBL 36 via Core Engine