Compound Detail

CHEMBL534961

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CN(C)CCN1C(=O)c2cccc3cc(/N=C\c4cc(O)ccc4O)cc(c23)C1=O.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL534961
Phase	Preclinical
Structure Type	MOL
InChI Key	WZYPHDDICQJHRG-QFPZOENFSA-N
Parent Compound	CHEMBL242178
Active Moiety	CHEMBL242178

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.4

MW (Da)

3.16

ALogP

HBA

HBD

93.4

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LoVo CHEMBL614721	IC50	5.43	5.43	3700.0	1
A549 CHEMBL392	IC50	5.41	5.41	3900.0	1
HCT-15 CHEMBL612263	IC50	5.37	5.37	4300.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.33	5.32	4700.0	2
MCF7 CHEMBL387	IC50	5.2	5.2	6300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LoVo	IC50	=	3700.0	nM	5.43	Antiproliferative activity against LoVo cells after 72 hrs by MTT assay	17658777
A549	IC50	=	3900.0	nM	5.41	Antiproliferative activity against A549 cells after 72 hrs by MTT assay	17658777
HCT-15	IC50	=	4300.0	nM	5.37	Antiproliferative activity against HCT15 cells after 72 hrs by MTT assay	17658777
NON-PROTEIN TARGET	IC50	=	4700.0	nM	5.33	Antiproliferative activity against U373MG cells after 72 hrs by MTT assay	17658777
NON-PROTEIN TARGET	IC50	=	4900.0	nM	5.31	Antiproliferative activity against Hs683 cells after 72 hrs by MTT assay	17658777
MCF7	IC50	=	6300.0	nM	5.2	Antiproliferative activity against MCF7 cells after 72 hrs by MTT assay	17658777

PubMed	DOI	Target Context	# Activities
17658777	10.1021/jm070315q	NON-PROTEIN TARGET	2
17658777	10.1021/jm070315q	HCT-15	1
17658777	10.1021/jm070315q	LoVo	1
17658777	10.1021/jm070315q	A549	1
17658777	10.1021/jm070315q	MCF7	1
17658777	10.1021/jm070315q	Mus musculus	1
17658777	10.1021/jm070315q	L1210	1

Data from ChEMBL 36 via Core Engine