NPASS Compound

Natural Product: NPC612067

Natural Product ID	NPC612067
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	OIRDTQYFTABQOQ-UHTZMRCNSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL1090
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 5.2891 0.0499 -1.1962 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 0.6105 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2578 1.7583 0.1936 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1949 2.2866 0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0303 1.6336 0.7344 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 0.4918 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 -0.0393 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 -1.1625 -1.2009 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 -1.3388 -0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 -0.3294 -0.1897 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 -0.0738 0.3385 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3106 -1.2016 0.3752 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 -0.7304 0.6872 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6634 -1.5896 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 -1.6244 -1.3032 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6851 0.6616 0.1291 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7679 1.5669 1.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 0.8550 -0.5251 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4267 0.4008 -1.8280 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8590 0.5618 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5810 -0.9283 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 3.2132 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5708 -2.1715 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4652 0.3461 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6849 -0.7642 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6587 -1.1679 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6357 -2.6258 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3999 -2.0351 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5157 0.7658 -0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3412 1.2131 2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9826 1.9044 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 -0.5366 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 7 2 1 0 18 11 1 0 10 6 1 0 1 20 1 0 1 21 1 0 4 22 1 0 9 23 1 0 11 24 1 1 13 25 1 1 14 26 1 0 14 27 1 0 15 28 1 0 16 29 1 6 17 30 1 0 18 31 1 6 19 32 1 0 M END

Standard InCHIKey	OIRDTQYFTABQOQ-UHTZMRCNSA-N
Standard InCHI	InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1
SMILES	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO18911	Piper umbellatum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23175	Streptomyces antibioticus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO45611	Streptomyces herbaceus AM-3279	Genus	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18911	Piper umbellatum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18911	Piper umbellatum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23175	Streptomyces antibioticus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO18911	Piper umbellatum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
Displacement	3
Potency	7
Relative Vmax	3
Activity	19
K inact	2
IC50	26
Inhibition	18
EC50	41
Ki	3
NBT positive cells	2
Selectivity index	3
MIC	27
Ratio	5
VR	16
MIC50	25
Hepatotoxicity (comment)	1
Virus rating	17
Hepatotoxicity (mechanism)	1
MCC	18
Reduction	5
MDD	5
ED50	9
MID	2
Optimal concentration	2
Differentiation	2
Hepatotoxicity (malignant tumour)	1
MED50	1
Hit score	1
MTC	2
Hepatotoxicity (acute)	2
Inhibition index	1
GI	1
MNTD	1
ID50	30
CC50	3
Hepatotoxicity (moderate)	2
Hepatotoxicity	5
Hepatotoxicity (granulomatous hepatitis)	1
Hepatotoxicity (benign tumour)	1
Hepatotoxicity (association with vascular disease)	1
Cytotoxicity	4
Hepatotoxicity (severe hepatitis)	1
DILI positive/negative	1
Hepatotoxicity (steatosis)	1
Hepatotoxicity (choleostasis)	1
Hepatotoxicity (successful reintroduction)	1
Hepatotoxicity (animal toxicity known)	1
Hepatotoxicity (chronic liver disease)	1
Hepatotoxicity (cirrhosis)	1
Hepatotoxicity (time to onset)	1
Hepatotoxicity (cytolytic)	1
Survivors / treated	6
Protection	2
Average survival	2
No. of dead mice	5
Survival	2
Efficacy	3
MST	2

Activity Type	# Activity
Individual protein	19
Cell line	85
Single protein	7
Protein complex group	1
Organism	198
Unchecked	20
Protein family	1
Non-molecular	14
Phenotype	6

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1760	Individual protein	Adenosine A3 receptor	Rattus norvegicus	Displacement	=	24.0	%	PMID[7707320]
NPT1754	Individual protein	Adenosine deaminase	Bos taurus	Relative Vmax	=	1.0	n.a.	PMID[11606136]
NPT1763	Individual protein	Thymidine kinase	Macacine herpesvirus 1	Activity	n.a.	n.a.	n.a.	PMID[17438061]
NPT1592	Individual protein	Dipeptidyl peptidase IV	Homo sapiens	IC50	=	62.0	nM	PMID[20000418]
NPT1316	Individual protein	Adenosine A2a receptor	Rattus norvegicus	Displacement	=	26.0	%	PMID[7707320]
NPT1315	Individual protein	Adenosine A1 receptor	Rattus norvegicus	Displacement	=	20.0	%	PMID[7707320]
NPT1751	Individual protein	Adenosylhomocysteinase	Mus musculus	K inact	n.a.	n.a.	n.a.	PMID[1995889]
NPT1747	Individual protein	Adenylate cyclase type V	Rattus norvegicus	IC50	=	82000.0	nM	PMID[14971900]
NPT1751	Individual protein	Adenosylhomocysteinase	Mus musculus	Ki	=	30000.0	nM	PMID[1995889]
NPT10	Individual protein	Geminin	Homo sapiens	Potency	n.a.	7307.8	nM	PubChem BioAssay data set
NPT10	Individual protein	Geminin	Homo sapiens	Potency	n.a.	1995.3	nM	PubChem BioAssay data set
NPT1755	Individual protein	Thymidine kinase, cytosolic	Homo sapiens	Relative Vmax	=	39.2	n.a.	PMID[11606136]
NPT50	Individual protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	461.1	nM	PubChem BioAssay data set
NPT28941	Single protein	RNA-directed RNA polymerase	Hepacivirus hominis	EC50	>	50000.0	nM	PMID[15084127]
NPT30137	Protein complex group	AMP-activated protein kinase, AMPK	Homo sapiens	Inhibition	n.a.	n.a.	%	PMID[18026094]
NPT72	Individual protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	90.86	%	PMID[23571415]
NPT28941	Single protein	RNA-directed RNA polymerase	Hepacivirus hominis	IC50	=	50000.0	nM	PMID[15084127]
NPT50	Individual protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	366.3	nM	PubChem BioAssay data set
NPT73	Individual protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	103.09	%	PMID[23571415]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	8.763	%	Identification of inhibitors of SARS-Cov2 M-Pro enzymatic activity using a small molecule repurposing screen
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	89125.1	nM	PubChem BioAssay data set
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	13.9	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	8.4	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT29454	Single protein	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	Homo sapiens	Inhibition	=	-9.479	%	PMID[38318365]
NPT25528	Single protein	Adenosylhomocysteinase	Rattus norvegicus	K inact	n.a.	n.a.	n.a.	PMID[1995889]
NPT25528	Single protein	Adenosylhomocysteinase	Rattus norvegicus	Ki	n.a.	n.a.	nM	PMID[1995889]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell line	HL-60	Homo sapiens	NBT positive cells	=	9.0	%	PMID[9371251]
NPT91	Cell line	KB	Homo sapiens	MCC	=	3.2	ug.mL-1	PMID[184282]
NPT137	Cell line	L1210	Mus musculus	IC50	=	14200.0	nM	DOI[10.1016/S0960-894X(97)00044-9]
NPT165	Cell line	HeLa	Homo sapiens	MCC	>=	200.0	ug.mL-1	PMID[3950905]
NPT165	Cell line	HeLa	Homo sapiens	MCC	>	200.0	ug.mL-1	PMID[2459384]
NPT1374	Cell line	WI-38	Homo sapiens	MCC	>	100.0	ug.mL-1	PMID[3950905]
NPT1756	Cell line	PRK	n.a.	IC50	=	1.0	ug.mL-1	PMID[6267280]
NPT1374	Cell line	WI-38	Homo sapiens	MCC	>=	100.0	ug.mL-1	PMID[3950905]
NPT1756	Cell line	PRK	n.a.	IC50	=	4.0	ug.mL-1	PMID[6267280]
NPT1761	Cell line	Erythroleukemia cell line	n.a.	Optimal concentration	=	0.08	mM	PMID[3862866]
NPT165	Cell line	HeLa	Homo sapiens	MCC	=	150.0	ug.mL-1	PMID[3950905]
NPT137	Cell line	L1210	Mus musculus	IC50	=	14200.0	nM	PMID[9871764]
NPT112	Cell line	MOLT-4	Homo sapiens	IC50	=	11900.0	nM	PMID[9871764]
NPT1761	Cell line	Erythroleukemia cell line	n.a.	Differentiation	=	22.0	%	PMID[3862866]
NPT1756	Cell line	PRK	n.a.	IC50	=	10.0	ug.mL-1	PMID[6267280]
NPT1756	Cell line	PRK	n.a.	IC50	=	0.4	ug.mL-1	PMID[6267280]
NPT1761	Cell line	Erythroleukemia cell line	n.a.	Differentiation	=	4.0	%	PMID[3862866]
NPT165	Cell line	HeLa	Homo sapiens	MCC	>	100.0	ug.mL-1	PMID[3950905]
NPT165	Cell line	HeLa	Homo sapiens	MIC	=	20.0	ug.mL-1	PMID[2459384]
NPT1460	Cell line	L929	Mus musculus	MED50	=	0.8	ug ml-1	PMID[6283083]
NPT1460	Cell line	L929	Mus musculus	Virus rating	=	3.7	n.a.	PMID[6283083]
NPT1353	Cell line	CCRF-HSB-2	Homo sapiens	IC50	=	12.9	ug.mL-1	PMID[9216836]
NPT1756	Cell line	PRK	n.a.	IC50	=	3.0	ug.mL-1	PMID[6267280]
NPT1756	Cell line	PRK	n.a.	IC50	=	7.0	ug.mL-1	PMID[6267280]
NPT1171	Cell line	HEp-2	Homo sapiens	Virus rating	=	2.2	VR	PMID[6325694]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	24800.0	nM	PMID[9871764]
NPT1171	Cell line	HEp-2	Homo sapiens	MTC	=	100.0	ug ml-1	PMID[4067994]
NPT1761	Cell line	Erythroleukemia cell line	n.a.	Optimal concentration	=	0.002	mM	PMID[3862866]
NPT1756	Cell line	PRK	n.a.	IC50	=	20.0	ug.mL-1	PMID[6267280]
NPT1171	Cell line	HEp-2	Homo sapiens	MIC	=	10.0	ug.mL-1	PMID[6325694]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	20.9	ug.mL-1	PMID[9371251]
NPT116	Cell line	HL-60	Homo sapiens	NBT positive cells	=	12.0	%	PMID[9371251]
NPT859	Cell line	HFF	Homo sapiens	CC50	>	100000.0	nM	PMID[19097789]
NPT137	Cell line	L1210	Mus musculus	ID50	=	21.7	uM	PMID[2066996]
NPT168	Cell line	P388	Mus musculus	ID50	=	10.8	uM	PMID[3339608]
NPT1759	Cell line	FM3A	Mus musculus	ID50	=	21.1	ug ml-1	PMID[2459384]
NPT165	Cell line	HeLa	Homo sapiens	ID50	=	46.0	uM	PMID[3339608]
NPT137	Cell line	L1210	Mus musculus	ID50	=	21.0	ug ml-1	PMID[2459384]
NPT168	Cell line	P388	Mus musculus	ID50	=	12.7	uM	PMID[3339608]
NPT137	Cell line	L1210	Mus musculus	ID50	=	23.6	uM	PMID[3339608]
NPT168	Cell line	P388	Mus musculus	ID50	=	16.8	uM	PMID[2066996]
NPT1761	Cell line	Erythroleukemia cell line	n.a.	ID50	=	0.094	mM	PMID[3862866]
NPT91	Cell line	KB	Homo sapiens	ID50	=	25.4	uM	PMID[3339608]
NPT1761	Cell line	Erythroleukemia cell line	n.a.	ID50	=	0.003	mM	PMID[3862866]
NPT859	Cell line	HFF	Homo sapiens	CC50	=	90000.0	nM	PMID[19097789]
NPT165	Cell line	HeLa	Homo sapiens	ID50	=	27.7	uM	PMID[3339608]
NPT91	Cell line	KB	Homo sapiens	ID50	=	89.8	uM	PMID[3339608]
NPT1764	Organism	Cowpox virus	Cowpox virus	EC50	=	12600.0	nM	PMID[19097789]
NPT28438	Unchecked	Unchecked	n.a.	Ratio	=	1.3	n.a.	PMID[3035178]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (comment)	n.a.	n.a.	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	11900.0	nM	DOI[10.1016/S0960-894X(97)00044-9]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.01	%	Cytopathic SARS-Cov2 screening on VERO-E6 cells in a large repurposing effort
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-15.34	%	Identification of inhibitors of SARS-CoV-2 in-vitro cellular toxicity in human (Caco-2) cells using a large scale drug repurposing collection
NPT28438	Unchecked	Unchecked	n.a.	Potency	n.a.	28183.8	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Ratio	=	1.5	n.a.	PMID[3035178]
NPT28438	Unchecked	Unchecked	n.a.	Ratio	=	0.95	n.a.	PMID[3035178]
NPT28438	Unchecked	Unchecked	n.a.	Ratio	=	1.44	n.a.	PMID[3035178]
NPT28438	Unchecked	Unchecked	n.a.	Potency	n.a.	12589.3	nM	PubChem BioAssay data set
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (malignant tumour)	=	0.0	n.a.	PMID[15646539]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Hit score	=	-0.02251	n.a.	Identification of potential treatments for COVID-19 through artificial intelligence-enabled phenomic analysis of human cells infected with SARS-CoV-2
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (acute)	=	0.0	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	24800.0	nM	DOI[10.1016/S0960-894X(97)00044-9]
NPT1764	Organism	Cowpox virus	Cowpox virus	EC50	=	1400.0	nM	PMID[19097789]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition index	=	-0.01238	n.a.	In vitro screening of a FDA approved chemical library reveals potential inhibitors of SARS-CoV-2 replication
NPT28438	Unchecked	Unchecked	n.a.	Ratio	=	0.63	n.a.	PMID[3035178]
NPT29374	Organism	Human alphaherpesvirus 3	Human alphaherpesvirus 3	ED50	=	1.17	ug ml-1	PMID[9216836]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (association with vascular disease)	=	0.0	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (severe hepatitis)	=	1.0	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (steatosis)	=	0.0	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (choleostasis)	=	0.0	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (successful reintroduction)	n.a.	n.a.	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (chronic liver disease)	=	0.0	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (cirrhosis)	=	0.0	n.a.	PMID[15646539]
NPT28438	Unchecked	Unchecked	n.a.	Hepatotoxicity (cytolytic)	=	0.0	n.a.	PMID[15646539]
NPT334	Organism	Vaccinia virus	Vaccinia virus	EC50	=	1000.0	nM	PMID[19097789]
NPT29394	Organism	Macacine alphaherpesvirus 1	Macacine alphaherpesvirus 1	EC50	=	26500.0	nM	PMID[19858259]
NPT334	Organism	Vaccinia virus	Vaccinia virus	EC50	=	6200.0	nM	PMID[19097789]
NPT29628	Protein family	Adrenergic receptor beta	Homo sapiens	Activity	=	-2.58	n.a.	DOI[10.1016/S0960-894X(97)00046-2]
NPT20904	Cell line	Hep 3B2	Homo sapiens	Inhibition	=	40.0	%	PMID[18026094]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Selectivity index	=	32.2	n.a.	PMID[2544721]
NPT20	Organism	Candida albicans	Candida albicans	Inhibition	=	4.29	%	CO-ADD screening of NIH (USA) - Clinical Collection
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (mechanism)	n.a.	n.a.	n.a.	PMID[15646539]
NPT334	Organism	Vaccinia virus	Vaccinia virus	MIC	=	26000.0	nM	PMID[202709]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Selectivity index	=	17.9	n.a.	PMID[2544721]
NPT29394	Organism	Macacine alphaherpesvirus 1	Macacine alphaherpesvirus 1	EC50	=	46100.0	nM	PMID[19858259]
NPT28797	Organism	Cryptococcus neoformans	Cryptococcus neoformans	Inhibition	=	1.72	%	CO-ADD screening of NIH (USA) - Clinical Collection
NPT334	Organism	Vaccinia virus	Vaccinia virus	EC50	=	10000.0	nM	PMID[20000418]
NPT334	Organism	Vaccinia virus	Vaccinia virus	EC50	=	8300.0	nM	PMID[20000418]
NPT29394	Organism	Macacine alphaherpesvirus 1	Macacine alphaherpesvirus 1	EC50	=	37800.0	nM	PMID[19858259]
NPT29394	Organism	Macacine alphaherpesvirus 1	Macacine alphaherpesvirus 1	EC50	=	28000.0	nM	PMID[17438061]
NPT29394	Organism	Macacine alphaherpesvirus 1	Macacine alphaherpesvirus 1	EC50	=	35000.0	nM	PMID[17438061]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	71.0	%	PMID[209191]
NPT334	Organism	Vaccinia virus	Vaccinia virus	Virus rating	=	3.1	n.a.	PMID[3411597]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	Inhibition	=	13.1	%	CO-ADD screening of NIH (USA) - Clinical Collection
NPT29394	Organism	Macacine alphaherpesvirus 1	Macacine alphaherpesvirus 1	EC50	n.a.	n.a.	n.a.	PMID[17438061]
NPT334	Organism	Vaccinia virus	Vaccinia virus	IC50	=	2000.0	nM	PMID[21641218]
NPT30073	Organism	Human betaherpesvirus 5	Human betaherpesvirus 5	ED50	=	6.45	ug ml-1	PMID[9216836]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	94.0	%	PMID[209191]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Selectivity index	=	16.3	n.a.	PMID[2544721]
NPT334	Organism	Vaccinia virus	Vaccinia virus	VR	=	3.6	n.a.	PMID[2544721]
NPT334	Organism	Vaccinia virus	Vaccinia virus	MIC	=	1400.0	nM	PMID[202709]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (acute)	=	0.0	%	PMID[15646539]
NPT334	Organism	Vaccinia virus	Vaccinia virus	VR	=	4.2	n.a.	PMID[2544721]
NPT334	Organism	Vaccinia virus	Vaccinia virus	Activity	n.a.	n.a.	n.a.	PMID[184282]
NPT334	Organism	Vaccinia virus	Vaccinia virus	MID	=	0.3	ug ml-1	PMID[222906]
NPT334	Organism	Vaccinia virus	Vaccinia virus	VR	=	3.7	n.a.	PMID[2544721]
NPT334	Organism	Vaccinia virus	Vaccinia virus	ED50	=	16.0	ug ml-1	PMID[2213836]
NPT334	Organism	Vaccinia virus	Vaccinia virus	ID50	=	2.0	ug ml-1	PMID[2544721]
NPT334	Organism	Vaccinia virus	Vaccinia virus	ID50	=	2.6	10'-5M	PMID[195058]
NPT334	Organism	Vaccinia virus	Vaccinia virus	ID50	=	1.4	10'-6M	PMID[195058]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	17.0	%	PMID[15646539]
NPT334	Organism	Vaccinia virus	Vaccinia virus	ID50	=	9.8	ug ml-1	PMID[3411597]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (granulomatous hepatitis)	=	0.0	n.a.	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (benign tumour)	=	0.0	n.a.	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	5.0	n.a.	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (animal toxicity known)	n.a.	n.a.	n.a.	PMID[15646539]
NPT334	Organism	Vaccinia virus	Vaccinia virus	ID50	=	1.0	ug ml-1	PMID[2544721]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (time to onset)	n.a.	n.a.	n.a.	PMID[15646539]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	ID50	=	16.7	ug ml-1	PMID[2459384]
NPT334	Organism	Vaccinia virus	Vaccinia virus	ID50	=	1.8	ug ml-1	PMID[2544721]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	MIC	=	12.0	ug.mL-1	PMID[195054]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	VR	=	1.7	n.a.	PMID[3001308]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	170000.0	nM	PMID[3001308]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	Virus rating	=	2.4	n.a.	PMID[2157013]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	MIC	=	3.2	ug.mL-1	PMID[184282]
NPT605	Organism	Homo sapiens	Homo sapiens	Reduction	=	100.0	%	PMID[2822928]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	18.0	ug.mL-1	PMID[3001308]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	Activity	n.a.	n.a.	n.a.	DOI[10.1021/np50059a031]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	VR	=	2.0	n.a.	PMID[3027333]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	Activity	n.a.	n.a.	n.a.	PMID[2095373]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	MIC	=	3500.0	nM	PMID[202709]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	VR	=	2.1	n.a.	PMID[3001308]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	Virus rating	=	3.1	n.a.	PMID[2822928]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	MIC50	=	9.8	ug.mL-1	PMID[2822928]
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	6.8	%	CO-ADD screening of NIH (USA) - Clinical Collection
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	EC50	=	7000.0	nM	PMID[17438061]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MCC	>	100.0	ug.mL-1	PMID[3950905]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MCC	>=	200.0	ug.mL-1	PMID[3950905]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	IC50	=	39.0	ug.mL-1	PMID[2838633]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	IC50	=	5.6	ug.mL-1	PMID[2838633]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	VR	=	2.4	n.a.	PMID[3035178]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	MDD	=	6.9	n.a.	PMID[2329551]
NPT605	Organism	Homo sapiens	Homo sapiens	MCC	>	400.0	ug.mL-1	PMID[2459384]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC	=	70.0	ug.mL-1	PMID[2459384]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	22.0	ug.mL-1	PMID[3001308]
NPT1757	Organism	unidentified influenza virus	unidentified influenza virus	MIC50	=	56.0	ug.mL-1	PMID[3035178]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	12.75	%	CO-ADD screening of NIH (USA) - Clinical Collection
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	70000.0	nM	PMID[3001308]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	EC50	=	35000.0	nM	PMID[20000418]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	EC50	=	42000.0	nM	PMID[20000418]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	MIC	=	12.0	ug.mL-1	PMID[195055]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	EC50	=	26500.0	nM	PMID[19858259]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	Activity	=	63.0	%	PMID[722731]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	MIC50	=	9.5	ug.mL-1	PMID[6321734]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	VR	=	2.0	n.a.	PMID[6321734]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	Activity	=	0.0	%	PMID[722731]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	Activity	=	64.0	%	PMID[722731]
NPT605	Organism	Homo sapiens	Homo sapiens	Reduction	=	97.0	%	PMID[2822928]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	ED50	=	17.1	ug ml-1	PMID[9216836]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	Activity	n.a.	n.a.	n.a.	PMID[184282]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	Activity	=	54.0	%	PMID[722731]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	MIC50	=	6.4	ug.mL-1	PMID[6092635]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	Relative Vmax	<	3.0	n.a.	PMID[11606136]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	VR	=	2.0	n.a.	PMID[3035178]
NPT1757	Organism	unidentified influenza virus	unidentified influenza virus	VR	=	0.9	n.a.	PMID[3035178]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	MIC50	=	15.0	ug.mL-1	PMID[3035178]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	Activity	=	100.0	%	PMID[722731]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	Virus rating	=	2.5	n.a.	PMID[6092635]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	Virus rating	=	2.7	n.a.	PMID[6298423]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	24.0	ug.mL-1	PMID[3001308]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MTC	=	26.8	ug ml-1	PMID[2157013]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	VR	=	2.0	n.a.	PMID[3001308]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	Activity	=	69.0	%	PMID[722731]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	MIC50	=	6.0	ug.mL-1	PMID[3035178]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MCC	=	150.0	ug.mL-1	PMID[3950905]
NPT605	Organism	Homo sapiens	Homo sapiens	MIC	=	7.0	ug.mL-1	PMID[2459384]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	Virus rating	=	2.9	n.a.	PMID[3411597]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	VR	=	2.1	n.a.	PMID[3035178]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	MIC50	=	18.0	ug.mL-1	PMID[3035178]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	MIC50	=	9.8	ug.mL-1	PMID[6298423]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	MIC	=	10.0	ug.mL-1	PMID[4067994]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	Virus rating	=	1.8	n.a.	PMID[3411597]
NPT605	Organism	Homo sapiens	Homo sapiens	Reduction	=	44.0	%	PMID[2822928]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	26.8	ug.mL-1	PMID[3033247]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Inhibition	=	17.44	%	CO-ADD screening of NIH (USA) - Clinical Collection
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MCC	>=	400.0	ug.mL-1	PMID[2459384]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	45.0	ug.mL-1	PMID[3001308]
NPT605	Organism	Homo sapiens	Homo sapiens	Reduction	=	18.0	%	PMID[2822928]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	VR	=	1.3	n.a.	PMID[3001308]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	90000.0	nM	PMID[3001308]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	MIC	=	14000.0	nM	PMID[202709]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	5.0	ug.mL-1	PMID[3001308]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	VR	=	2.4	n.a.	PMID[3001308]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	80000.0	nM	PMID[3001308]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	60000.0	nM	PMID[3001308]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	VR	=	1.2	n.a.	PMID[3001308]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MNTD	=	6.0	ug ml-1	PMID[2213836]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	Virus rating	=	3.3	n.a.	PMID[3411597]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	15.0	ug.mL-1	PMID[3001308]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	MIC50	=	20000.0	nM	PMID[3001308]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	ED50	=	10.0	ug ml-1	PMID[2213836]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	MIC50	=	34.0	ug.mL-1	PMID[3035178]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	MDD	=	13.5	n.a.	PMID[2329551]
NPT605	Organism	Homo sapiens	Homo sapiens	ID50	=	25.9	ug ml-1	PMID[2459384]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	ID50	=	1.9	ug ml-1	PMID[3411597]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	ID50	=	11.0	uM	PMID[2521518]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	ID50	=	3.7	10'-5M	PMID[195058]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	CC50	=	38000.0	nM	PMID[17438061]
NPT605	Organism	Homo sapiens	Homo sapiens	Cytotoxicity	=	n.a.	n.a.	PMID[2822928]
NPT605	Organism	Homo sapiens	Homo sapiens	Cytotoxicity	=	0.0	n.a.	PMID[2822928]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	ID50	=	1.5	10'-5M	PMID[195058]
NPT30043	Cell line	Vero	Chlorocebus sabaeus	ID50	=	4.8	ug ml-1	PMID[2157013]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	ID50	=	2.1	ug ml-1	PMID[3411597]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	ID50	=	13.6	ug ml-1	PMID[3411597]
NPT1019	Organism	Trichomonas vaginalis	Trichomonas vaginalis	IC50	=	3600.0	nM	PMID[22579483]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	Activity	n.a.	n.a.	n.a.	PMID[184282]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	Virus rating	=	1.2	n.a.	PMID[3033247]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	MIC50	=	30.0	ug.mL-1	PMID[2822928]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	MIC50	=	20.1	ug.mL-1	PMID[6298423]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	EC50	=	26500.0	nM	PMID[19858259]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	ED50	=	6.6	ug ml-1	PMID[9216836]
NPT195	Organism	Vesicular stomatitis virus	Vesicular stomatitis virus	MID	=	20.0	ug ml-1	PMID[222906]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	MIC50	=	6.4	ug.mL-1	PMID[6092635]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	MIC	=	12.0	ug.mL-1	PMID[195054]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	MDD	=	11.1	n.a.	PMID[2329551]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	>	100000.0	nM	PMID[24283924]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	MDD	=	7.9	n.a.	PMID[2329551]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	Virus rating	=	2.3	n.a.	PMID[6298423]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	Virus rating	=	2.3	n.a.	PMID[2822928]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	Virus rating	=	1.6	n.a.	PMID[6092635]
NPT1748	Organism	African swine fever virus	African swine fever virus	ED50	=	40.0	ug ml-1	PMID[2213836]
NPT195	Organism	Vesicular stomatitis virus	Vesicular stomatitis virus	ED50	>	10.0	ug ml-1	PMID[2213836]
NPT1753	Organism	Moloney murine leukemia virus	Moloney murine leukemia virus	IC50	=	1.0	ug.mL-1	PMID[1995889]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	VR	=	1.4	n.a.	PMID[3027333]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	ED50	>	125.0	mg kg-1 day-1	PMID[2329551]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	MIC	=	12.0	ug.mL-1	PMID[195055]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	Inhibition	=	33.05	%	CO-ADD screening of NIH (USA) - Clinical Collection
NPT1019	Organism	Trichomonas vaginalis	Trichomonas vaginalis	GI	=	100.0	%	PMID[22579483]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	MIC	=	10.0	ug.mL-1	PMID[4067994]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	Virus rating	=	1.3	n.a.	PMID[3411597]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	MDD	=	9.3	n.a.	PMID[2329551]
NPT20596	Phenotype	Hepatotoxicity	n.a.	Hepatotoxicity	n.a.	n.a.	n.a.	PMID[20014752]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	ID50	=	75.0	uM	PMID[2521518]
NPT20596	Phenotype	Hepatotoxicity	n.a.	Hepatotoxicity	n.a.	n.a.	n.a.	PMID[20843939]
NPT20596	Phenotype	Hepatotoxicity	n.a.	DILI positive/negative	=	0.0	n.a.	PMID[22194678]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	ID50	=	49.9	ug ml-1	PMID[3411597]
NPT20596	Phenotype	Hepatotoxicity	n.a.	Hepatotoxicity	n.a.	n.a.	n.a.	PMID[20553011]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Protection	=	56.0	%	PMID[2544721]
NPT32	Organism	Mus musculus	Mus musculus	Virus rating	=	1.2	n.a.	PMID[7097716]
NPT32	Organism	Mus musculus	Mus musculus	Average survival	>	9.0	day	PMID[6265636]
NPT32	Organism	Mus musculus	Mus musculus	No. of dead mice	=	0.0	n.a.	PMID[3950905]
NPT32	Organism	Mus musculus	Mus musculus	MIC	=	2.1	ug.mL-1	PMID[7097716]
NPT32	Organism	Mus musculus	Mus musculus	Survival	=	10.0	%	PMID[6265636]
NPT32	Organism	Mus musculus	Mus musculus	Survival	=	60.0	%	PMID[6265636]
NPT32	Organism	Mus musculus	Mus musculus	Virus rating	=	3.2	n.a.	PMID[7097716]
NPT32	Organism	Mus musculus	Mus musculus	Efficacy	=	0.0	mg kg-1	PMID[3950905]
NPT32	Organism	Mus musculus	Mus musculus	MIC	=	19.2	ug.mL-1	PMID[7097716]
NPT32	Organism	Mus musculus	Mus musculus	MST	=	23.5	day	PMID[16033254]
NPT32	Organism	Mus musculus	Mus musculus	MST	=	23.5	day	PMID[15139750]
NPT32	Organism	Mus musculus	Mus musculus	Protection	=	88.0	%	PMID[2544721]
NPT32	Organism	Mus musculus	Mus musculus	Average survival	>	13.0	day	PMID[6265636]
NPT32	Organism	Mus musculus	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[7097716]
NPT28897	Organism	Human alphaherpesvirus 1	Human alphaherpesvirus 1	Survivors / treated	=	n.a.	n.a.	PMID[2329551]
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	MIC	=	7.0	ug.mL-1	PMID[2459384]
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	MIC	=	20.0	ug.mL-1	PMID[2459384]
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	MCC	>	100.0	ug.mL-1	PMID[2459384]
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	MIC	=	10.0	ug.mL-1	PMID[2459384]
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	MIC	=	2.0	ug.mL-1	PMID[2459384]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	Survivors / treated	=	3.0	n.a.	PMID[2329551]
NPT30145	Organism	Human alphaherpesvirus 2	Human alphaherpesvirus 2	Survivors / treated	=	0.0	n.a.	PMID[2329551]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
Homo sapiens	n.a.	permeability	=	0.083	10'6cm/s	PMID[19097789]
Rattus norvegicus	Liver	T1/2	=	0.25	hr	PMID[19097789]
Rattus norvegicus	Intestine	T1/2	=	0.05	hr	PMID[19097789]
Rattus norvegicus	Plasma	T1/2	=	0.43	hr	PMID[19097789]
n.a.	n.a.	LogP	=	0.47	n.a.	PMID[722731]
n.a.	Brain	AUC	=	1550.0	ng.hr.mL-1	PMID[8978848]
n.a.	Serum	AUC	=	3950.0	ng.hr.mL-1	PMID[8978848]
n.a.	Serum	AUC	=	6840.0	ng.hr.mL-1	PMID[8978848]
n.a.	Serum	T1/2	=	0.07	hr	PMID[8978848]
n.a.	Brain	T1/2	=	5.03	hr	PMID[8978848]
n.a.	Serum	T1/2	=	0.89	hr	PMID[8978848]
n.a.	Serum	T1/2	=	0.45	hr	PMID[8978848]
n.a.	Brain	T1/2	=	1.47	hr	PMID[8978848]
n.a.	Serum	AUC	=	1150.0	ng.hr.mL-1	PMID[8978848]
n.a.	Brain	AUC	=	350.0	ng.hr.mL-1	PMID[8978848]

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference
-	Rattus norvegicus	LD50	>	5000.0	mg/kg	ToxVal
-	Mus musculus	LD50	=	7.8	mg/kg	ToxVal
-	Mus musculus	LD50	>	750.0	mg.kg-1	PMID[3950905]
-	Human alphaherpesvirus 1	Therapeutic index	=	7.0	n.a.	PMID[2838633]

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC612067 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	37598
0.1-0.2	12036
0.2-0.3	98
0.3-0.4	35
0.4-0.5	35
0.5-0.6	17
0.6-0.7	30
0.7-0.8	2
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC156461
1.0	High Similarity	NPC107374
1.0	High Similarity	NPC600382
0.8367	Intermediate Similarity	NPC317821
0.7636	Intermediate Similarity	NPC136349
0.7636	Intermediate Similarity	NPC219313
0.7547	Intermediate Similarity	NPC229974
0.7	Intermediate Similarity	NPC185991
0.7	Intermediate Similarity	NPC321814
0.6909	Remote Similarity	NPC209525
0.6909	Remote Similarity	NPC161659
0.6909	Remote Similarity	NPC609036
0.6885	Remote Similarity	NPC328479
0.6786	Remote Similarity	NPC164665
0.6786	Remote Similarity	NPC609472
0.6721	Remote Similarity	NPC239737
0.6667	Remote Similarity	NPC269827
0.6667	Remote Similarity	NPC189068
0.6667	Remote Similarity	NPC309832
0.6562	Remote Similarity	NPC324198
0.6562	Remote Similarity	NPC326529
0.6562	Remote Similarity	NPC319100
0.6462	Remote Similarity	NPC130586
0.6429	Remote Similarity	NPC33996
0.6393	Remote Similarity	NPC85689
0.6364	Remote Similarity	NPC324484
0.6269	Remote Similarity	NPC174802
0.625	Remote Similarity	NPC485738
0.625	Remote Similarity	NPC54320
0.6176	Remote Similarity	NPC325906
0.6176	Remote Similarity	NPC606116
0.6176	Remote Similarity	NPC606410
0.6129	Remote Similarity	NPC211025
0.6119	Remote Similarity	NPC250178
0.6087	Remote Similarity	NPC316618
0.6087	Remote Similarity	NPC323091
0.6071	Remote Similarity	NPC207633
0.6034	Remote Similarity	NPC604998
0.6034	Remote Similarity	NPC608634
0.5915	Remote Similarity	NPC484199
0.5833	Remote Similarity	NPC484196
0.5833	Remote Similarity	NPC608983
0.5758	Remote Similarity	NPC164952
0.5714	Remote Similarity	NPC605318
0.5672	Remote Similarity	NPC302778
0.5672	Remote Similarity	NPC329404
0.5672	Remote Similarity	NPC212551
0.5517	Remote Similarity	NPC320818
0.5493	Remote Similarity	NPC481375
0.541	Remote Similarity	NPC321052
0.5373	Remote Similarity	NPC121222
0.5362	Remote Similarity	NPC195140
0.5333	Remote Similarity	NPC311197
0.5135	Remote Similarity	NPC607463
0.5082	Remote Similarity	NPC607315
0.5065	Remote Similarity	NPC478860

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC612067 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7251
0.1-0.2	1718
0.2-0.3	85
0.3-0.4	46
0.4-0.5	28
0.5-0.6	3
0.6-0.7	13
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD249	Phase 4
1.0	High Similarity	NPD250	Phase 4
0.7636	Intermediate Similarity	NPD548	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD283	Phase 4
0.6786	Remote Similarity	NPD186	Phase 1
0.6774	Remote Similarity	NPD4171	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD195	Approved
0.6562	Remote Similarity	NPD338	Approved
0.6508	Remote Similarity	NPD1369	Phase 2
0.6508	Remote Similarity	NPD1750	Clinical (unspecified phase)
0.6269	Remote Similarity	NPD339	Phase 2
0.625	Remote Similarity	NPD219	Phase 4
0.625	Remote Similarity	NPD220	Clinical (unspecified phase)
0.6212	Remote Similarity	NPD2965	Phase 2
0.6176	Remote Similarity	NPD1777	Phase 4
0.6102	Remote Similarity	NPD193	Phase 2
0.6	Remote Similarity	NPD1776	Approved
0.5507	Remote Similarity	NPD3107	Discontinued
0.5469	Remote Similarity	NPD216	Approved
0.5352	Remote Similarity	NPD2647	Phase 3

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data