Compound Detail

CHEMBL4074759

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c1cncc(CN2CCC(c3cnc4c(N5CCOCC5)cc(-c5ccc6[nH]ccc6c5)nn34)CC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4074759
Phase	Preclinical
Structure Type	MOL
InChI Key	VHAOWCMAMJCCDO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

493.6

MW (Da)

4.49

ALogP

HBA

HBD

74.6

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.29	5.29	5100.0	1
A549 CHEMBL392	IC50	5.15	5.15	7100.0	1
A-375 CHEMBL613859	IC50	5.1	5.1	8000.0	1
MCF7 CHEMBL387	IC50	4.87	4.87	13500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	5100.0	nM	5.29	Antiproliferative activity against human U87 cells after 72 hrs by SRB assay	28235701
A549	IC50	=	7100.0	nM	5.15	Antiproliferative activity against human A549 cells after 72 hrs by SRB assay	28235701
A-375	IC50	=	8000.0	nM	5.1	Antiproliferative activity against human A375 cells after 72 hrs by SRB assay	28235701
MCF7	IC50	=	13500.0	nM	4.87	Antiproliferative activity against human MCF7 cells after 72 hrs by SRB assay	28235701

PubMed	DOI	Target Context	# Activities
28235701	10.1016/j.ejmech.2017.02.015	A-375	2
28235701	10.1016/j.ejmech.2017.02.015	Unchecked	2
28235701	10.1016/j.ejmech.2017.02.015	MCF7	2
28235701	10.1016/j.ejmech.2017.02.015	A549	2
28235701	10.1016/j.ejmech.2017.02.015	HeLa	1
28235701	10.1016/j.ejmech.2017.02.015	NCI-H460	1
28235701	10.1016/j.ejmech.2017.02.015	HEK293	1

Data from ChEMBL 36 via Core Engine