Compound Detail

CHEMBL231041

Enter ChEMBL ID:

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

NC(=S)N/N=C(\c1ccccc1)c1ccccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL231041
Phase	Preclinical
Structure Type	MOL
InChI Key	DJSSWOPZTQTBBW-FOWTUZBSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

256.3

MW (Da)

1.67

ALogP

HBA

HBD

63.3

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-N-MC CHEMBL614163	IC50	5.42	5.3333	3800.0	3
K562 CHEMBL385	IC50	4.55	4.55	28200.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-N-MC	IC50	=	3800.0	nM	5.42	Cytotoxicity against human SK-N-MC cells assessed as growth inhibition after 72 ...	23276209
SK-N-MC	IC50	=	4660.0	nM	5.33	Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTT assay	17602603
SK-N-MC	IC50	=	5589.0	nM	5.25	Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTS assay	21846118
K562	IC50	=	28200.0	nM	4.55	Antitumor activity against human K562 cells assessed as induction of cell death ...	19369075
K562	IC50	=	28200.0	nM	4.55	Cytotoxicity against human K562 cells after 48 hrs by MTT assay	20434816

PubMed	DOI	Target Context	# Activities
23276209	10.1021/jm301691s	ADMET	5
17602603	10.1021/jm070445z	SK-N-MC	2
21846118	10.1021/jm200924c	SK-N-MC	2
17602603	10.1021/jm070445z	No relevant target	1
19216562	10.1021/jm801585u	Serotransferrin	1
19369075	10.1016/j.bmcl.2009.03.135	K562	1
19369075	10.1016/j.bmcl.2009.03.135	Bel-7402	1
20434816	10.1016/j.ejmech.2010.04.009	K562	1
21846118	10.1021/jm200924c	MRC5	1
23276209	10.1021/jm301691s	No relevant target	1
23276209	10.1021/jm301691s	MRC5	1
23276209	10.1021/jm301691s	SK-N-MC	1

Data from ChEMBL 36 via Core Engine