Compound Detail

CHEMBL490592

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c1ccc(Nc2nc(-c3ccccn3)cs2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL490592
Phase	Preclinical
Structure Type	MOL
InChI Key	VZHGZKUEVAANEJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

253.3

MW (Da)

3.95

ALogP

HBA

HBD

37.8

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.42

EC50 3 meas. best 6.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.46	6.46	350.0	1
Unchecked CHEMBL612545	IC50	6.42	6.42	376.0	1
CHO CHEMBL613853	IC50	5.89	5.89	1300.0	1
Plasmodium falciparum CHEMBL364	IC50	5.5	5.5	3200.0	1
Nuclear factor NF-kappa-B complex CHEMBL2094258	EC50	5.38	5.38	4163.0	1
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit CHEMBL2164	IC50	5.18	5.18	6551.0	1
Serine/threonine-protein phosphatase CHEMBL1293265	IC50	4.19	4.19	65076.0	1
Nuclear receptor subfamily 1 group I member 2 CHEMBL3401	EC50	4.13	4.13	73660.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	350.0	nM	6.46	Activation of NF-KappaB (unknown origin) expressed in SH-SY5Y cells co-transfect...	33139114
Unchecked	IC50	=	376.0	nM	6.42	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
CHO	IC50	=	1300.0	nM	5.89	Cytotoxicity against CHO cells by MTT assay	24373723
Plasmodium falciparum	IC50	=	3200.0	nM	5.5	Antiplasmodial activity against chloroquine-sensitive asexual erythrocytic stage...	24373723
Nuclear factor NF-kappa-B complex	EC50	=	4163.0	nM	5.38	PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa...	-
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit	IC50	=	6551.0	nM	5.18	PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a...	-
Serine/threonine-protein phosphatase	IC50	=	65076.0	nM	4.19	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP1: fluorescence-based bioche...	-
Nuclear receptor subfamily 1 group I member 2	EC50	=	73660.0	nM	4.13	PUBCHEM_BIOASSAY: Luminescence-based counterscreen for activators of the Aryl Hy...	-

PubMed	DOI	Target Context	# Activities
24075144	10.1016/j.bmc.2013.08.048	Mycobacterium tuberculosis	3
18774291	10.1016/j.bmcl.2008.08.023	Small conductance calcium-activated potassium channel protein 3	2
26318065	10.1016/j.ejmech.2015.08.013	ADMET	2
33139114	10.1016/j.ejmech.2020.112952	Unchecked	2
19994864	10.1021/jm901457w	NON-PROTEIN TARGET	1
19994864	10.1021/jm901457w	Unchecked	1
24373723	10.1016/j.bmcl.2013.12.022	Unchecked	1
24373723	10.1016/j.bmcl.2013.12.022	CHO	1
24373723	10.1016/j.bmcl.2013.12.022	Plasmodium falciparum	1
24373723	10.1016/j.bmcl.2013.12.022	No relevant target	1
24373723	10.1016/j.bmcl.2013.12.022	Mycobacterium tuberculosis	1
26318065	10.1016/j.ejmech.2015.08.013	Leishmania donovani	1
26318065	10.1016/j.ejmech.2015.08.013	KB	1
26318065	10.1016/j.ejmech.2015.08.013	No relevant target	1

Data from ChEMBL 36 via Core Engine