Compound Detail

CHEMBL542513

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Cl.O=C1c2ccccc2C(=O)c2c(NCCNCCO)nnc(NCCNCCO)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL542513
Phase	Preclinical
Structure Type	MOL
InChI Key	FQDOGWAEJVJFJZ-UHFFFAOYSA-N
Parent Compound	CHEMBL1191418
Active Moiety	CHEMBL1191418

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.5

MW (Da)

-0.76

ALogP

HBA

HBD

148.5

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	6.39	6.39	410.0	1
MCF7 CHEMBL387	IC50	6.14	6.14	720.0	1
HT-1080 CHEMBL614580	IC50	5.89	5.89	1300.0	1
LoVo CHEMBL614721	IC50	5.57	4.99	2700.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	410.0	nM	6.39	Inhibitory activity against human tumor cell line HT-29.	7853345
MCF7	IC50	=	720.0	nM	6.14	Inhibitory activity against human tumor cell line MCF-7 breast adenocarcinoma.	7853345
HT-1080	IC50	=	1300.0	nM	5.89	Inhibitory activity against human tumor cell line HT1080.	7853345
LoVo	IC50	=	2700.0	nM	5.57	Inhibitory activity against human colon adenocarcinoma cell line LoVo.	7853345
LoVo	IC50	=	39000.0	nM	4.41	Inhibitory activity against human colon adenocarcinoma cell line LoVo/Dx.	7853345

PubMed	DOI	Target Context	# Activities
7853345	10.1021/jm00003a015	LoVo	3
7853345	10.1021/jm00003a015	Nucleic Acid	2
7853345	10.1021/jm00003a015	HT-1080	1
7853345	10.1021/jm00003a015	HT-29	1
7853345	10.1021/jm00003a015	MCF7	1

Data from ChEMBL 36 via Core Engine