Compound Detail

CHEMBL266997

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Oc1ccc(N/C(S)=N/c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL266997
Phase	Preclinical
Structure Type	MOL
InChI Key	PWLPSXPCUHUSAT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

244.3

MW (Da)

3.42

ALogP

HBA

HBD

44.6

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.37	5.345	4320.0	2
B16 CHEMBL381	IC50	4.68	4.68	20700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	4320.0	nM	5.37	PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified...	-
Unchecked	IC50	=	4740.0	nM	5.32	PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified...	-
B16	IC50	=	20700.0	nM	4.68	Inhibition of alpha-MSH -stimulated melanogenesis in mouse B16 cells assessed as...	21978680

PubMed	DOI	Target Context	# Activities
6251219	10.1021/jm00183a016	NON-PROTEIN TARGET	3
20889239	10.1016/j.ejmech.2010.09.034	Triosephosphate isomerase, glycosomal	2
21978680	10.1016/j.bmcl.2011.09.024	Tyrosinase	2
21978680	10.1016/j.bmcl.2011.09.024	B16	2
20889239	10.1016/j.ejmech.2010.09.034	Trypanosoma cruzi	1
20889239	10.1016/j.ejmech.2010.09.034	Unchecked	1
-	10.6019/CHEMBL4296182	Escherichia coli	1
-	10.6019/CHEMBL4296182	Pseudomonas aeruginosa	1
-	10.6019/CHEMBL4296182	Candida albicans	1
-	10.6019/CHEMBL4296182	Cryptococcus neoformans	1
-	10.6019/CHEMBL4296182	Acinetobacter baumannii	1
-	10.6019/CHEMBL4296182	Klebsiella pneumoniae	1
-	10.6019/CHEMBL4296182	Staphylococcus aureus	1

Data from ChEMBL 36 via Core Engine