Compound Detail

CHEMBL456879

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CCCNCCCNCCCCNCc1c2ccccc2cc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL456879
Phase	Preclinical
Structure Type	MOL
InChI Key	RQNLDFVGIBJEKQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

377.6

MW (Da)

4.84

ALogP

HBA

HBD

36.1

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B16 CHEMBL381	IC50	5.88	5.4933	1310.0	3
L1210 CHEMBL386	IC50	5.13	5.13	7380.0	1
HeLa CHEMBL399	IC50	4.96	4.96	11090.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B16	IC50	=	1310.0	nM	5.88	Cytotoxicity against mouse B16 cells after 48 hrs by MTT assay in presence of DF...	18539036
B16	IC50	=	4050.0	nM	5.39	Cytotoxicity against mouse B16 cells after 48 hrs by MTT assay	18539036
B16	IC50	=	6170.0	nM	5.21	Cytotoxicity against mouse B16 cells after 48 hrs by MTT assay in presence of SP...	18539036
L1210	IC50	=	7380.0	nM	5.13	Cytotoxicity against mouse L1210 cells after 48 hrs by MTT assay	18539036
HeLa	IC50	=	11090.0	nM	4.96	Cytotoxicity against human HeLa cells after 48 hrs by MTT assay	18539036

PubMed	DOI	Target Context	# Activities
18539036	10.1016/j.bmc.2008.05.035	B16	5
18539036	10.1016/j.bmc.2008.05.035	HeLa	1
18539036	10.1016/j.bmc.2008.05.035	L1210	1

Data from ChEMBL 36 via Core Engine