Compound Detail

CHEMBL86287

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CN(C)CCNc1ccc2c(=O)n(CCN(C)C)c(=O)n3c4ccccc4c(=O)c1c23

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL86287
Phase	Preclinical
Structure Type	MOL
InChI Key	ARUURMIALVSXPW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

421.5

MW (Da)

1.10

ALogP

HBA

HBD

79.1

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	7.66	7.66	22.0	3
LoVo CHEMBL614721	IC50	7.66	7.6	22.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	22.0	nM	7.66	In vitro cytotoxicity was tested against human colon adenocarcinoma HT-29 cell l...	10411474
LoVo	IC50	=	22.0	nM	7.66	In vitro cytotoxicity was tested against human colon adenocarcinoma LoVo cell li...	10411474
HT-29	IC50	=	22.0	nM	7.66	Cytotoxicity is determined as the concentration required to inhibit the growth o...	15456268
HT-29	IC50	=	22.0	nM	7.66	Cytotoxicity against human HT-29 cells after 144 hrs	18774722
LoVo	IC50	=	29.0	nM	7.54	In vitro cytotoxicity was tested against human colon adenocarcinoma LoVo/Dx resi...	10411474

PubMed	DOI	Target Context	# Activities
10411474	10.1021/jm9805586	LoVo	3
15456268	10.1021/jm049706k	Nucleic Acid	3
10411474	10.1021/jm9805586	Nucleic Acid	2
10411474	10.1021/jm9805586	HT-29	1
10411474	10.1021/jm9805586	Calf thymus DNA	1
10411474	10.1021/jm9805586	No relevant target	1
15456268	10.1021/jm049706k	Calf thymus DNA	1
15456268	10.1021/jm049706k	HT-29	1
18774722	10.1016/j.bmc.2008.08.027	HT-29	1

Data from ChEMBL 36 via Core Engine