Compound Detail

CHEMBL541391

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL541391
Phase	Preclinical
Structure Type	MOL
InChI Key	UCPBRAPCROWHBA-UHFFFAOYSA-N
Parent Compound	CHEMBL397698
Active Moiety	CHEMBL397698

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 5.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LoVo CHEMBL614721	IC50	5.43	5.43	3700.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.4	5.375	4000.0	2
HCT-15 CHEMBL612263	IC50	5.35	5.35	4500.0	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
NON-PROTEIN TARGET	IC50	=	4000.0	nM	5.4	Antiproliferative activity against U373MG cells after 72 hrs by MTT assay	17658777
NON-PROTEIN TARGET	IC50	=	4500.0	nM	5.35	Antiproliferative activity against Hs683 cells after 72 hrs by MTT assay	17658777
HCT-15	IC50	=	4500.0	nM	5.35	Antiproliferative activity against HCT15 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