Compound Detail

CHEMBL1684631

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1684631
Phase	Preclinical
Structure Type	MOL
InChI Key	WWQMPNOAIVHBHW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

331.4

MW (Da)

3.05

ALogP

HBA

HBD

39.6

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-1080 CHEMBL614580	IC50	5.31	5.31	4870.0	1
SNU-638 CHEMBL614935	IC50	5.04	5.04	9010.0	1
HL-60 CHEMBL383	IC50	4.87	4.87	13360.0	1
A549 CHEMBL392	IC50	4.74	4.74	18120.0	1
Col2 CHEMBL614462	IC50	4.55	4.55	28260.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-1080	IC50	=	4870.0	nM	5.31	Cytotoxicity against human HT1080 cells by MTT assay	21353568
SNU-638	IC50	=	9010.0	nM	5.04	Cytotoxicity against human SNU638 cells by MTT assay	21353568
HL-60	IC50	=	13360.0	nM	4.87	Cytotoxicity against human HL60 cells by MTT assay	21353568
A549	IC50	=	18120.0	nM	4.74	Cytotoxicity against human A549 cells by MTT assay	21353568
Col2	IC50	=	28260.0	nM	4.55	Cytotoxicity against human Col2 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	HL-60	1
21353568	10.1016/j.bmc.2011.01.064	A549	1
21353568	10.1016/j.bmc.2011.01.064	Col2	1

Data from ChEMBL 36 via Core Engine