Compound Detail

CHEMBL62083

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Nc1nccc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL62083
Phase	Preclinical
Structure Type	MOL
InChI Key	OSILBMSORKFRTB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

144.2

MW (Da)

1.82

ALogP

HBA

HBD

38.9

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.85

Ki 4 meas. best 4.3

Kd 3 meas. best 3.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase 3 CHEMBL4803	IC50	5.85	5.85	1400.0	1
Nitric oxide synthase, inducible CHEMBL4481	IC50	5.34	5.34	4600.0	1
Nitric oxide synthase 1 CHEMBL3568	IC50	5.18	5.18	6600.0	1
Urokinase-type plasminogen activator CHEMBL3286	Ki	4.3	4.3	50118.7	1
Unchecked CHEMBL612545	Kd	3.52	3.52	301000.0	1
Coagulation factor XII CHEMBL2821	IC50	3.4	3.4	399900.0	1
Neutrophil cytosol factor 1 CHEMBL1613743	Ki	3.23	3.23	594000.0	1
Neutrophil cytosol factor 1 CHEMBL1613743	Kd	3.16	3.16	687000.0	1
Beta-secretase 1 CHEMBL4822	IC50	2.7	2.7	2000000.0	1
Nucleic Acid CHEMBL345	IC50	2.1	2.1	8000000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase 3	IC50	=	1400.0	nM	5.85	Inhibitory activity against endothelial nitric oxide synthase (eNOS)	10987430
Nitric oxide synthase, inducible	IC50	=	4600.0	nM	5.34	Inhibitory activity against inducible nitric oxide synthase (iNOS)	10987430
Nitric oxide synthase 1	IC50	=	6600.0	nM	5.18	Inhibitory activity against neuronal nitric oxide synthase	10987430
Urokinase-type plasminogen activator	Ki	=	50118.72	nM	4.3	Inhibition of urokinase	19385614
Unchecked	Kd	=	301000.0	nM	3.52	Binding affinity to Bacillus anthracis PurE by Surface Plasmon Resonance analysi...	26740153
Coagulation factor XII	IC50	=	399900.0	nM	3.4	Inhibition of beta-FXIIa in human plasma using S-2302 as substrate incubated for...	37478556
Neutrophil cytosol factor 1	Ki	=	594000.0	nM	3.23	Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 t...	31922756
Neutrophil cytosol factor 1	Kd	=	687000.0	nM	3.16	Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B doma...	31922756
Beta-secretase 1	IC50	=	2000000.0	nM	2.7	Inhibition of BACE1	18457385
Nucleic Acid	IC50	=	8000000.0	nM	2.1	Binding affinity to HIV-1 TAR RNA by Tat-TAR fluorimetric competition assay	25466178

PubMed	DOI	Target Context	# Activities
10987430	10.1016/s0960-894x(00)00389-9	Nitric oxide sythases; iNOS & nNOS	2
-	10.6019/CHEMBL3301361	No relevant target	2
26740153	10.1016/j.bmc.2015.12.029	Unchecked	2
31922756	10.1021/acs.jmedchem.9b01492	Neutrophil cytosol factor 1	2
37478556	10.1016/j.ejmech.2023.115636	Coagulation factor XII	2
2165159	10.1021/jm00170a005	Phosphatidylinositol 4-kinase, PI4K	1
10987430	10.1016/s0960-894x(00)00389-9	Nitric oxide synthase, inducible	1
10987430	10.1016/s0960-894x(00)00389-9	Nitric oxide synthase 3	1
10987430	10.1016/s0960-894x(00)00389-9	Nitric oxide synthase 1	1
15380220	10.1016/j.bmcl.2004.07.054	Unchecked	1
15481978	10.1021/jm049533z	Tyrosine-protein kinase TEC	1
15481978	10.1021/jm049533z	No relevant target	1
18457385	10.1021/jm8000373	Beta-secretase 1	1
19385614	10.1021/jm801444x	Urokinase-type plasminogen activator	1
25466178	10.1016/j.bmcl.2014.11.004	Nucleic Acid	1
27994741	10.1021/acsmedchemlett.6b00282	Coagulation factor VII/tissue factor	1

Data from ChEMBL 36 via Core Engine