Compound Detail

CHEMBL397698

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CN(C)CCN1C(=O)c2cccc3cc(NCc4ccc5c(c4)OCO5)cc(c23)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL397698
Phase	Preclinical
Structure Type	MOL
InChI Key	BCMDAAGDLXPDFX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.5

MW (Da)

3.34

ALogP

HBA

HBD

71.1

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LoVo CHEMBL614721	IC50	5.32	5.32	4800.0	1
HCT-15 CHEMBL612263	IC50	5.09	5.09	8200.0	1
A549 CHEMBL392	IC50	5.07	5.07	8500.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.01	5.01	9800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LoVo	IC50	=	4800.0	nM	5.32	Antiproliferative activity against LoVo cells after 72 hrs by MTT assay	17658777
HCT-15	IC50	=	8200.0	nM	5.09	Antiproliferative activity against HCT15 cells after 72 hrs by MTT assay	17658777
A549	IC50	=	8500.0	nM	5.07	Antiproliferative activity against A549 cells after 72 hrs by MTT assay	17658777
NON-PROTEIN TARGET	IC50	=	9800.0	nM	5.01	Antiproliferative activity against Hs683 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