Compound Detail

CHEMBL305513

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Nc1nc2ccccc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL305513
Phase	Preclinical
Structure Type	MOL
InChI Key	JWYUFVNJZUSCSM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

133.2

MW (Da)

1.15

ALogP

HBA

HBD

54.7

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C7H7N3
MW	133.15
Aromatic Rings	2
Heavy Atoms	10
NP-Likeness	-0.74

Activity Summary

IC50 12 meas. best 6.94

Ki 3 meas. best 4.2

Kd 1 meas. best 4.75

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Entamoeba histolytica CHEMBL612853	IC50	6.94	6.94	114.0	2
Amine oxidase [copper-containing] 3 CHEMBL4592	IC50	6.0	6.0	1000.0	1
Transcriptional activator protein LasR CHEMBL1075207	IC50	5.85	5.745	1400.0	2
Giardia intestinalis CHEMBL612652	IC50	5.72	5.72	1902.0	1
Amine oxidase [copper-containing] 3 CHEMBL3437	IC50	5.39	5.39	4100.0	1
Oxidized purine nucleoside triphosphate hydrolase CHEMBL3708265	Kd	4.75	4.75	18000.0	1
Oxidized purine nucleoside triphosphate hydrolase CHEMBL3708265	IC50	4.36	4.36	44000.0	1
Pseudomonas aeruginosa CHEMBL348	IC50	4.33	4.33	47000.0	1
Mannan-binding lectin serine protease 2 CHEMBL4295646	Ki	4.2	4.2	62500.0	1
Pteridine reductase, putative CHEMBL5228	Ki	3.54	3.54	288000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	3.0	mL.min-1.g-1	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Entamoeba histolytica	IC50	=	114.0	nM	6.94	The compound was tested in vitro against the protozoa Entamoeba histolytica, for...	12127542
Entamoeba histolytica	IC50	=	114.82	nM	6.94	Antiamnesic activity against Entamoeba histolytica	17074492
Amine oxidase [copper-containing] 3	IC50	=	1000.0	nM	6.0	Inhibition of rat VAP-1 expressed in CHO cells using [14C]-benzylamine as substr...	23664164
Transcriptional activator protein LasR	IC50	=	1400.0	nM	5.85	Inhibition of Pseudomonas aeruginosa PAO-JG21 LasR co-transfected with LVAgfp re...	35961070
Giardia intestinalis	IC50	=	1902.0	nM	5.72	The compound was tested in vitro against the protozoa Giardia lamblia, for the i...	12127542
Transcriptional activator protein LasR	IC50	=	2300.0	nM	5.64	Inhibition of Pseudomonas aeruginosa PAO-JP2 LasR co-transfected with LVAgfp rep...	35961070
Amine oxidase [copper-containing] 3	IC50	=	4100.0	nM	5.39	Inhibition of human VAP-1 expressed in CHO cells using [14C]-benzylamine as subs...	23664164
Oxidized purine nucleoside triphosphate hydrolase	Kd	=	18000.0	nM	4.75	Binding affinity to recombinant His-tagged MTH1 (unknown origin) expressed in Es...	31077996
Oxidized purine nucleoside triphosphate hydrolase	IC50	=	44000.0	nM	4.36	Inhibition of recombinant His-tagged MTH1 (unknown origin) expressed in Escheric...	31077996
Pseudomonas aeruginosa	IC50	=	47000.0	nM	4.33	Antibiofilm activity against Pseudomonas aeruginosa assessed as reduction in bio...	37866335
Mannan-binding lectin serine protease 2	Ki	=	62500.0	nM	4.2	Enzymatic Assay for MASP-2: The assay was run at room temperature in an assay bu...	-
Pteridine reductase, putative	Ki	=	288000.0	nM	3.54	Apparent inhibition of Trypanosoma brucei pteridine reductase 1-mediated reducti...	19527033

Literature References

PubMed	DOI	Target Context	# Activities
35961070	10.1016/j.ejmech.2022.114629	Transcriptional activator protein LasR	3
31077996	10.1016/j.ejmech.2019.04.037	Oxidized purine nucleoside triphosphate hydrolase	3
23664164	10.1016/j.bmc.2013.04.011	Amine oxidase [copper-containing] 3	2
24015767	10.1021/jm400362b	Unchecked	1
37866335	10.1016/j.ejmech.2023.115867	Pseudomonas aeruginosa	1
32739649	10.1016/j.ejmech.2020.112556	HeLa	1
28129991	10.1016/j.bmc.2017.01.012	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
28129991	10.1016/j.bmc.2017.01.012	PI3-kinase p110-alpha/p85-alpha	1
24930829	10.1016/j.bmcl.2014.05.088	No relevant target	1
25466178	10.1016/j.bmcl.2014.11.004	Nucleic Acid	1
-	10.6019/CHEMBL3301361	No relevant target	1
-	10.6019/CHEMBL3301361	ADMET	1
11052791	10.1021/jm0002228	Urokinase-type plasminogen activator	1
19527033	10.1021/jm900414x	Dihydrofolate reductase	1
19527033	10.1021/jm900414x	Dihydrofolate reductase-thymidylate synthase	1
19527033	10.1021/jm900414x	Pteridine reductase, putative	1
17074492	10.1016/j.bmc.2006.10.019	Entamoeba histolytica	1
12127542	10.1016/s0960-894x(02)00346-3	Trichinella spiralis	1
12127542	10.1016/s0960-894x(02)00346-3	Entamoeba histolytica	1
12127542	10.1016/s0960-894x(02)00346-3	Giardia intestinalis	1

Data from ChEMBL 36 via Core Engine