Compound Detail

CHEMBL258876

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c1ccc2c(CNCCCCNCCCCNCc3c4ccccc4cc4ccccc34)c3ccccc3cc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL258876
Phase	Preclinical
Structure Type	MOL
InChI Key	ATGQREUGTOVYIE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

539.8

MW (Da)

8.33

ALogP

HBA

HBD

36.1

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.96

Ki 1 meas. best 5.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CHO CHEMBL613853	IC50	5.96	5.96	1100.0	1
CHO-MG CHEMBL614558	IC50	5.92	5.92	1200.0	1
L1210 CHEMBL386	IC50	5.82	5.82	1500.0	1
Unchecked CHEMBL612545	Ki	5.37	5.37	4300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CHO	IC50	=	1100.0	nM	5.96	Cytotoxicity against CHO cells after 48 hrs by trypan blue staining method	18363351
CHO-MG	IC50	=	1200.0	nM	5.92	Cytotoxicity against polyamine transporter deficient CHO-MG cells after 48 hrs b...	18363351
L1210	IC50	=	1500.0	nM	5.82	Cytotoxicity against mouse L1210 cells after 48 hrs by trypan blue staining meth...	18363351
Unchecked	Ki	=	4300.0	nM	5.37	Inhibition of [14C]SPD uptake at polyamine transporter in mouse L1210 cells	18363351

PubMed	DOI	Target Context	# Activities
18363351	10.1021/jm701341k	CHO-MG	2
18363351	10.1021/jm701341k	L1210	1
18363351	10.1021/jm701341k	Unchecked	1
18363351	10.1021/jm701341k	CHO	1

Data from ChEMBL 36 via Core Engine