Compound Detail

CHEMBL1684618

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CN1CCN(c2nc3c(c4ccccc24)C(C)(O)c2ccccc2-3)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1684618
Phase	Preclinical
Structure Type	MOL
InChI Key	DEELNEIRAGTPEP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

345.4

MW (Da)

3.22

ALogP

HBA

HBD

39.6

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.65

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-1080 CHEMBL614580	IC50	4.65	4.65	22220.0	1
Col2 CHEMBL614462	IC50	4.24	4.24	57980.0	1
SNU-638 CHEMBL614935	IC50	4.24	4.24	58240.0	1
HL-60 CHEMBL383	IC50	4.1	4.1	79870.0	1
A549 CHEMBL392	IC50	4.03	4.03	92490.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-1080	IC50	=	22220.0	nM	4.65	Cytotoxicity against human HT1080 cells by MTT assay	21353568
Col2	IC50	=	57980.0	nM	4.24	Cytotoxicity against human Col2 cells by MTT assay	21353568
SNU-638	IC50	=	58240.0	nM	4.24	Cytotoxicity against human SNU638 cells by MTT assay	21353568
HL-60	IC50	=	79870.0	nM	4.1	Cytotoxicity against human HL60 cells by MTT assay	21353568
A549	IC50	=	92490.0	nM	4.03	Cytotoxicity against human A549 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	Col2	1
21353568	10.1016/j.bmc.2011.01.064	SNU-638	1
21353568	10.1016/j.bmc.2011.01.064	HL-60	1
21353568	10.1016/j.bmc.2011.01.064	A549	1

Data from ChEMBL 36 via Core Engine