Compound Detail

CHEMBL1684620

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CCN1CCN(c2nc3c(c4ccccc24)C(O)c2ccccc2-3)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1684620
Phase	Preclinical
Structure Type	MOL
InChI Key	DLUCHERCNKEHKI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

345.4

MW (Da)

3.44

ALogP

HBA

HBD

39.6

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-1080 CHEMBL614580	IC50	5.06	5.06	8660.0	1
Col2 CHEMBL614462	IC50	4.72	4.72	19250.0	1
SNU-638 CHEMBL614935	IC50	4.72	4.72	18880.0	1
A549 CHEMBL392	IC50	4.68	4.68	20940.0	1
HL-60 CHEMBL383	IC50	4.53	4.53	29370.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-1080	IC50	=	8660.0	nM	5.06	Cytotoxicity against human HT1080 cells by MTT assay	21353568
SNU-638	IC50	=	18880.0	nM	4.72	Cytotoxicity against human SNU638 cells by MTT assay	21353568
Col2	IC50	=	19250.0	nM	4.72	Cytotoxicity against human Col2 cells by MTT assay	21353568
A549	IC50	=	20940.0	nM	4.68	Cytotoxicity against human A549 cells by MTT assay	21353568
HL-60	IC50	=	29370.0	nM	4.53	Cytotoxicity against human HL60 cells by MTT assay	21353568

PubMed	DOI	Target Context	# Activities
21353568	10.1016/j.bmc.2011.01.064	HT-1080	1
21353568	10.1016/j.bmc.2011.01.064	SNU-638	1
21353568	10.1016/j.bmc.2011.01.064	Col2	1
21353568	10.1016/j.bmc.2011.01.064	A549	1
21353568	10.1016/j.bmc.2011.01.064	HL-60	1

Data from ChEMBL 36 via Core Engine