Compound Detail

CHEMBL4097280

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C[C@H]1COCCN1c1cc(-c2ccc3[nH]ccc3c2)nn2c(C3CCN(C(=O)c4cccnc4)CC3)cnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4097280
Phase	Preclinical
Structure Type	MOL
InChI Key	JVOVVCAGNVWRQW-FQEVSTJZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

521.6

MW (Da)

4.52

ALogP

HBA

HBD

91.7

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-375 CHEMBL613859	IC50	5.39	5.39	4100.0	1
MCF7 CHEMBL387	IC50	5.0	5.0	9900.0	1
Unchecked CHEMBL612545	IC50	5.0	5.0	10000.0	1
A549 CHEMBL392	IC50	4.94	4.94	11600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-375	IC50	=	4100.0	nM	5.39	Antiproliferative activity against human A375 cells after 72 hrs by SRB assay	28235701
MCF7	IC50	=	9900.0	nM	5.0	Antiproliferative activity against human MCF7 cells after 72 hrs by SRB assay	28235701
Unchecked	IC50	=	10000.0	nM	5.0	Antiproliferative activity against human U87 cells after 72 hrs by SRB assay	28235701
A549	IC50	=	11600.0	nM	4.94	Antiproliferative activity against human A549 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