Compound Detail

CHEMBL312821

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Cc1ccc(S(=O)(=O)N(CCNCCCCN)Cc2c3ccccc3cc3ccccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL312821
Phase	Preclinical
Structure Type	MOL
InChI Key	WCZHKNXHKWNNIF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

475.7

MW (Da)

4.82

ALogP

HBA

HBD

75.4

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	5.48	5.445	3300.0	2
CHO CHEMBL613853	IC50	5.29	5.29	5100.0	1
CHO-MG CHEMBL614558	IC50	5.15	5.15	7100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	3300.0	nM	5.48	In vitro cytotoxicity against L1210 (murine leukemia) cells.	12801230
L1210	IC50	=	3900.0	nM	5.41	Cytotoxicity was determined against alpha-difluoromethylornithine (DFMO) treated...	12801230
CHO	IC50	=	5100.0	nM	5.29	Cytotoxicity was determined against Chinese hamster ovary (CHO) cells	12801230
CHO-MG	IC50	=	7100.0	nM	5.15	Cytotoxicity was determined against Chinese hamster ovary mutant cell line(CHO-M...	12801230

PubMed	DOI	Target Context	# Activities
12801230	10.1021/jm030028w	L1210	2
12801230	10.1021/jm030028w	NON-PROTEIN TARGET	2
12801230	10.1021/jm030028w	Unchecked	1
12801230	10.1021/jm030028w	CHO-MG	1
12801230	10.1021/jm030028w	CHO	1

Data from ChEMBL 36 via Core Engine