Compound Detail

CHEMBL598827

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NCCCCCCCNc1nc2ccccc2c2[nH]c3ccccc3c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL598827
Phase	Preclinical
Structure Type	MOL
InChI Key	GBEFEASPCGSFCX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

346.5

MW (Da)

5.19

ALogP

HBA

HBD

66.7

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.65

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.65	5.65	2230.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.59	5.59	2540.0	1
HeLa CHEMBL399	IC50	5.57	5.57	2670.0	1
PC-3 CHEMBL390	IC50	5.2	5.2	6250.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	2230.0	nM	5.65	Antiproliferative activity against human A549 cells by MTT assay	20171108
NON-PROTEIN TARGET	IC50	=	2540.0	nM	5.59	Antiproliferative activity against human SKHep cells by MTT assay	20171108
HeLa	IC50	=	2670.0	nM	5.57	Antiproliferative activity against human HeLa cells by MTT assay	20171108
PC-3	IC50	=	6250.0	nM	5.2	Antiproliferative activity against human PC3 cells by MTT assay	20171108

PubMed	DOI	Target Context	# Activities
20171108	10.1016/j.bmc.2010.01.033	HeLa	1
20171108	10.1016/j.bmc.2010.01.033	A549	1
20171108	10.1016/j.bmc.2010.01.033	NON-PROTEIN TARGET	1
20171108	10.1016/j.bmc.2010.01.033	PC-3	1
20171108	10.1016/j.bmc.2010.01.033	Detroit 551	1

Data from ChEMBL 36 via Core Engine