NPASS Compound

Natural Product: NPC53868

Natural Product ID	NPC53868
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	BJDCWCLMFKKGEE-ISOSDAIHSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL307261
PubChem CID	3000518
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001550] Sesquiterpenoids [CHEMONTID:0002440] Artemisinins

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 44 47 0 0 0 0 0 0 0 0999 V2000 -2.7048 -2.7722 0.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6933 -1.7809 0.9823 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6813 -2.1654 0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0721 -1.2102 -0.4520 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3558 -1.7860 -0.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9851 -1.5646 0.6495 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7822 -2.8404 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 -0.4136 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3619 0.4791 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0839 1.0760 -0.0449 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0763 0.0678 0.3311 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3593 0.5953 0.2374 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3315 -0.4555 0.6282 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4263 -0.7338 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5996 1.0922 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 2.0189 -1.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6318 2.2301 -0.8787 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4686 3.5175 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3349 -0.3679 1.6422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2137 -1.2906 1.7215 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2662 -2.8006 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4547 -1.8045 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 -1.1076 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8025 -2.5791 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 -3.4779 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9088 -3.4646 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9683 -0.7821 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0612 0.1476 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 1.3341 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1740 -0.0647 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 1.5543 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 1.4833 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8344 -0.1048 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0472 -1.3098 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9471 0.1371 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1931 -1.3900 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7882 0.2387 -1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 1.6158 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 1.6674 -2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 3.0207 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 2.4806 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7239 4.4071 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0305 3.4830 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6382 3.6202 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 11 19 1 1 19 20 1 0 13 2 1 0 11 4 1 0 20 6 1 0 17 10 1 0 1 21 1 0 2 22 1 1 4 23 1 6 7 24 1 0 7 25 1 0 7 26 1 0 8 27 1 0 8 28 1 0 9 29 1 0 9 30 1 0 10 31 1 1 12 32 1 1 13 33 1 1 14 34 1 0 14 35 1 0 14 36 1 0 15 37 1 0 15 38 1 0 16 39 1 0 16 40 1 0 17 41 1 6 18 42 1 0 18 43 1 0 18 44 1 0 M END

Standard InCHIKey	BJDCWCLMFKKGEE-ISOSDAIHSA-N
Standard InCHI	InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13-,14-,15-/m1/s1
SMILES	O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3

Calculated Properties

Physi-Chem Properties

Molecular Weight:	284.16	Volume:	277.722 ? Van der Waals volume.
Dense:	1.023	LogP:	1.9 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.687 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-1.55 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	0.0	Rigid Bonds:	19.0
TPSA:	57.15 ? Topological Polar Surface Area.	H-Bond Acceptor:	5.0
H-Bond Donor:	1.0	Rings:	5.0
Heavy Atoms:	5.0

MedChem Properties

QED Drug-Likeness Score:	0.691	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	5.804	Fsp³:	1.0
MCE-18:	91.2 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Rejected	GSK Rule:	Rejected
Golden Triangle Rule:	Rejected	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.196	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.175 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.467	Promiscuous compounds:	0.148

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-4.822	MDCK Permeability:	-4.775
Pgp-inhibitor:	0.503	Pgp-substrate:	0.145
PAMPA:	0.808 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.001
20% Bioavailability (F20%):	0.074	30% Bioavailability (F30%):	0.025
50% Bioavailability (F50%):	0.427

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.008	MRP1:	0.388
Plasma Protein Binding (PPB):	45.653%	Volume Distribution (VD):	0.29
Fu:	36.424% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.993
OATP1B3 inhibitor:	0.73	BCRP inhibitor:	0.117
BSEP inhibitor:	0.983

ADMET: Metabolism

CYP1A2-inhibitor:	0.849	CYP1A2-substrate:	0.005
CYP2C19-inhibitor:	0.996	CYP2C19-substrate:	0.003
CYP2C9-inhibitor:	0.623	CYP2C9-substrate:	0.006
CYP2D6-inhibitor:	0.984	CYP2D6-substrate:	0.007
CYP3A4-inhibitor:	0.014	CYP3A4-substrate:	0.003
CYP2B6-substrate:	0.772	CYP2C8-inhibitor:	0.006
HLM stability:	0.958 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

11.257

Half-life (T1/2):

2.124

ADMET: Toxicity

hERG Blockers:	0.187	hERG Blockers (10um):	0.599
Human Hepatotoxicity (H-HT):	0.514	Drug-induced Liver Injury (DILI):	0.623
AMES Toxicity:	0.704	Rat Oral Acute Toxicity:	0.693
Maximum Recommended Daily Dose:	0.521	Skin Sensitization:	0.999
Carcinogencity:	0.117	Eye Corrosion:	0.03
Eye Irritation:	0.651	Respiratory Toxicity:	0.208
Drug-induced Neurotoxicity:	0.297	Ototoxicity:	0.671
Hematotoxicity:	0.181	Drug-induced Nephrotoxicity:	0.157
Genotoxicity:	0.346	RPMI-8226 Immunitoxicity:	0.256
A549 Cytotoxicity:	0.034	Hek293 Cytotoxicity:	0.28
BCF:	1.645 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	3.463 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.827 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.179 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[ 21030913]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	flower	n.a.	DOI[10.1007/s11418-006-0112-9]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	stem	n.a.	DOI[10.1007/s11418-006-0112-9]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	leaf	n.a.	DOI[10.1007/s11418-006-0112-9]
NPO448	Millettia usaramensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26651537]
NPO40074	Cleistochlamys kirkii	Species	Annonaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[28001067]
NPO40135	Flindersia pimenteliana	Species	Rutaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[29236492]
NPO40003	Acronychia pubescens	Species	Rutaceae	Eukaryota	Roots	n.a.	n.a.	PMID[30865443]
NPO41040	Sphaerocoryne gracilis ssp. gracilis	Strain	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32067457]
NPO40139	Ganoderma colossus	Species	Polyporaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32639735]
NPO40732	Amathia lamourouxi	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[33105995]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6387056]
NPO40139	Ganoderma colossus	Species	Polyporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO40135	Flindersia pimenteliana	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO40074	Cleistochlamys kirkii	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO448	Millettia usaramensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO448	Millettia usaramensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO448	Millettia usaramensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10506	Artemisia apiacea	Species	Asteraceae	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
Ratio	2
Inhibition	13
Ki	1
IC50	181
GI50	11
Ratio IC50	9
Activity	68
GI	20
EC50	21
TIME	6
Efficacy	1
ED50	3
TGI	1
IC90	1
MIC	1
log(activity)	1
CC50	1
Survival	3

Activity Type	# Activity
Individual protein	9
Cell line	120
Organism	155
Tissue	1
Unchecked	15
Single protein	3
Others	18
Non-molecular	22
Protein family	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT686	Individual protein	Histone deacetylase 3	Homo sapiens	IC50	n.a.	n.a.	n.a.	PMID[34185525]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	5.717	%	DOI[10.6019/CHEMBL4495564]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	4.97	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT29935	Single protein	Cysteine protease falcipain-2	Plasmodium falciparum	Ki	n.a.	n.a.	n.a.	PMID[33901900]
NPT685	Individual protein	Histone deacetylase 2	Homo sapiens	IC50	n.a.	n.a.	n.a.	PMID[34185525]
NPT29935	Single protein	Cysteine protease falcipain-2	Plasmodium falciparum	IC50	>	100000.0	nM	PMID[33901900]
NPT684	Individual protein	Histone deacetylase 1	Homo sapiens	IC50	n.a.	n.a.	n.a.	PMID[34185525]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-139.34	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	IC50	n.a.	n.a.	n.a.	PMID[34185525]
NPT3566	Individual protein	Cdk-related protein kinase 6	Plasmodium falciparum	IC50	n.a.	n.a.	n.a.	PMID[36736152]
NPT668	Individual protein	P-glycoprotein 1	Homo sapiens	Ratio	=	0.89	n.a.	PMID[26741854]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell line	A549	Homo sapiens	IC50	=	80420.0	nM	PMID[26595184]
NPT83	Cell line	MCF7	Homo sapiens	GI50	=	33220.0	nM	PMID[26741854]
NPT616	Cell line	MDCK	Canis lupus familiaris	Ratio	=	0.8	n.a.	PMID[26741854]
NPT71	Cell line	HEK293	Homo sapiens	Activity	=	54.0	%	PMID[26651537]
NPT71	Cell line	HEK293	Homo sapiens	Activity	=	50.0	%	PMID[26651537]
NPT189	Cell line	Vero	Chlorocebus aethiops	Ratio IC50	=	63.0	n.a.	PMID[27371926]
NPT189	Cell line	Vero	Chlorocebus aethiops	Ratio IC50	=	12.0	n.a.	PMID[27371926]
NPT189	Cell line	Vero	Chlorocebus aethiops	Ratio IC50	=	25.0	n.a.	PMID[27371926]
NPT65	Cell line	HepG2	Homo sapiens	Ratio IC50	=	1.81	n.a.	PMID[27371926]
NPT116	Cell line	HL-60	Homo sapiens	Activity	=	8.0	%	PMID[27371926]
NPT116	Cell line	HL-60	Homo sapiens	Activity	=	20.0	%	PMID[27371926]
NPT116	Cell line	HL-60	Homo sapiens	Activity	=	32.0	%	PMID[27371926]
NPT116	Cell line	HL-60	Homo sapiens	Activity	=	41.0	%	PMID[27371926]
NPT71	Cell line	HEK293	Homo sapiens	GI	=	50.0	%	PMID[32067457]
NPT737	Cell line	HUVEC	Homo sapiens	IC50	=	1400.0	nM	PMID[28549888]
NPT737	Cell line	HUVEC	Homo sapiens	Efficacy	=	28.0	%	PMID[28549888]
NPT1886	Cell line	J774	Mus musculus	EC50	=	1500.0	nM	PMID[29215279]
NPT1535	Cell line	U-87 MG	Homo sapiens	IC50	>	50000.0	nM	PMID[29789258]
NPT519	Cell line	SH-SY5Y	Homo sapiens	IC50	>	50000.0	nM	PMID[29789258]
NPT83	Cell line	MCF7	Homo sapiens	IC50	>	50000.0	nM	PMID[29789258]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	45700.0	nM	PMID[29789258]
NPT81	Cell line	A549	Homo sapiens	IC50	=	46800.0	nM	PMID[29789258]
NPT1083	Cell line	A-375	Homo sapiens	IC50	=	38500.0	nM	PMID[29789258]
NPT404	Cell line	CCRF-CEM	Homo sapiens	EC50	=	85.0	nM	PMID[29887512]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	9900.0	nM	PMID[29236492]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	18520.0	nM	PMID[29649740]
NPT139	Cell line	HT-29	Homo sapiens	IC50	>	100000.0	nM	PMID[29649740]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	5640.0	nM	PMID[29649740]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	47110.0	nM	PMID[29649740]
NPT1083	Cell line	A-375	Homo sapiens	IC50	>	50000.0	nM	PMID[29597166]
NPT81	Cell line	A549	Homo sapiens	IC50	=	29900.0	nM	PMID[29597166]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	32800.0	nM	PMID[29597166]
NPT681	Cell line	PC-12	Rattus norvegicus	IC50	>	50000.0	nM	PMID[29597166]
NPT116	Cell line	HL-60	Homo sapiens	GI50	=	191.0	nM	PMID[29102180]
NPT466	Cell line	U-937	Homo sapiens	GI50	=	910.0	nM	PMID[29102180]
NPT111	Cell line	K562	Homo sapiens	GI50	>	10000.0	nM	PMID[29102180]
NPT2678	Cell line	NB-4	Homo sapiens	GI50	=	151.0	nM	PMID[29102180]
NPT306	Cell line	PC-3	Homo sapiens	GI50	>	10000.0	nM	PMID[29102180]
NPT858	Cell line	LNCaP	Homo sapiens	GI50	>	10000.0	nM	PMID[29102180]
NPT82	Cell line	MDA-MB-231	Homo sapiens	GI50	=	12580.0	nM	PMID[29102180]
NPT378	Cell line	NCI/ADR-RES	Homo sapiens	GI50	=	3320.0	nM	PMID[29102180]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	39900.0	nM	PMID[31546197]
NPT1034	Cell line	Lu1	Homo sapiens	IC50	=	39900.0	nM	PMID[31546197]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	39900.0	nM	PMID[31546197]
NPT168	Cell line	P388	Mus musculus	IC50	=	39900.0	nM	PMID[31546197]
NPT111	Cell line	K562	Homo sapiens	IC50	=	42440.0	nM	PMID[31546197]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	42440.0	nM	PMID[31546197]
NPT762	Cell line	A-431	Homo sapiens	IC50	=	42440.0	nM	PMID[31546197]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	42440.0	nM	PMID[31546197]
NPT407	Cell line	COLO 205	Homo sapiens	IC50	=	42440.0	nM	PMID[31546197]
NPT81	Cell line	A549	Homo sapiens	IC50	=	42440.0	nM	PMID[31546197]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	63700.0	nM	PMID[31546197]
NPT91	Cell line	KB	Homo sapiens	IC50	=	95300.0	nM	PMID[31546197]
NPT2413	Cell line	PC-14	Homo sapiens	Activity	=	45.0	%	PMID[31784199]
NPT393	Cell line	HCT-116	Homo sapiens	Activity	=	48.3	%	PMID[31784199]
NPT466	Cell line	U-937	Homo sapiens	TGI	=	70.0	%	PMID[31784199]
NPT466	Cell line	U-937	Homo sapiens	Activity	=	70.0	%	PMID[31784199]
NPT76	Cell line	C6	Rattus norvegicus	Activity	=	66.42	%	PMID[31784199]
NPT71	Cell line	HEK293	Homo sapiens	GI	=	31.0	%	PMID[30537832]
NPT1886	Cell line	J774	Mus musculus	EC50	=	1530.0	nM	PMID[27291102]
NPT71	Cell line	HEK293	Homo sapiens	GI	=	41.1	%	PMID[30865443]
NPT179	Cell line	A2780	Homo sapiens	IC50	=	1000.0	nM	PMID[32352776]
NPT377	Cell line	OVCAR-3	Homo sapiens	IC50	=	1000.0	nM	PMID[32352776]
NPT71	Cell line	HEK293	Homo sapiens	IC50	n.a.	n.a.	n.a.	PMID[38416027]
NPT71	Cell line	HEK293	Homo sapiens	IC50	>	4000.0	nM	PMID[36799121]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	5290.0	nM	PMID[31945642]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	39900.0	nM	PMID[31945642]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	39900.0	nM	PMID[31945642]
NPT111	Cell line	K562	Homo sapiens	IC50	=	21828.0	nM	PMID[36240546]
NPT34	Cell line	BV-2	Mus musculus	IC50	=	120300.0	nM	PMID[33852975]
NPT81	Cell line	A549	Homo sapiens	EC50	>	25000.0	nM	PMID[33901900]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	6880.0	nM	PMID[34399390]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	299.0	nM	PMID[31945642]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	63700.0	nM	PMID[31945642]
NPT1171	Cell line	HEp-2	Homo sapiens	IC50	=	18100.0	nM	PMID[36332549]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	5127.0	nM	PMID[36240546]
NPT116	Cell line	HL-60	Homo sapiens	IC50	n.a.	n.a.	n.a.	PMID[34185525]
NPT401	Cell line	786-0	Homo sapiens	IC50	=	630.0	nM	PMID[34399390]
NPT34	Cell line	BV-2	Mus musculus	IC50	=	7400.0	nM	PMID[33852975]
NPT111	Cell line	K562	Homo sapiens	IC50	=	15740.0	nM	PMID[31945642]
NPT81	Cell line	A549	Homo sapiens	IC50	>	40000.0	nM	PMID[36240546]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	15740.0	nM	PMID[31945642]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	6820.0	nM	PMID[36332549]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	15740.0	nM	PMID[31945642]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	5290.0	nM	PMID[31945642]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	2490.0	nM	PMID[34399390]
NPT15	Cell line	Jurkat	Homo sapiens	IC50	=	5210.0	nM	PMID[34399390]
NPT81	Cell line	A549	Homo sapiens	Inhibition	=	54.3	%	PMID[36538859]
NPT1970	Cell line	THP-1	Homo sapiens	IC50	=	9050.0	nM	PMID[36332549]
NPT552	Cell line	P388/ADR	Mus musculus	IC50	=	20670.0	nM	PMID[31945642]
NPT65	Cell line	HepG2	Homo sapiens	IC50	n.a.	n.a.	n.a.	PMID[34185525]
NPT519	Cell line	SH-SY5Y	Homo sapiens	IC50	>	40000.0	nM	PMID[36240546]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	2660.0	nM	PMID[34399390]
NPT91	Cell line	KB	Homo sapiens	IC50	=	95300.0	nM	PMID[31945642]
NPT81	Cell line	A549	Homo sapiens	IC50	=	230.0	nM	PMID[36538859]
NPT3887	Cell line	CNE	Homo sapiens	IC50	=	18400.0	nM	PMID[36332549]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	>	40000.0	nM	PMID[36240546]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	61176.0	nM	PMID[36240546]
NPT762	Cell line	A-431	Homo sapiens	IC50	=	15740.0	nM	PMID[31945642]
NPT168	Cell line	P388	Mus musculus	IC50	=	39900.0	nM	PMID[31945642]
NPT659	Cell line	SMMC-7721	Homo sapiens	IC50	=	400.0	nM	PMID[31945642]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	15740.0	nM	PMID[31945642]
NPT407	Cell line	COLO 205	Homo sapiens	IC50	=	15740.0	nM	PMID[31945642]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	5290.0	nM	PMID[31945642]
NPT81	Cell line	A549	Homo sapiens	IC50	=	5290.0	nM	PMID[31945642]
NPT1229	Cell line	Huh-7	Homo sapiens	CC50	>	100.0	ug.mL-1	PMID[36306538]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	440.0	nM	PMID[26640981]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.146	nM	PMID[26651537]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.15	nM	PMID[28001067]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.11	nM	PMID[28001067]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	4.32	nM	PMID[28195463]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	TIME	=	3.0	hr	PMID[28692297]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	TIME	=	1.0	hr	PMID[28692297]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	5.5	nM	PMID[29215279]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	5.9	nM	PMID[29215279]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	2.4	nM	PMID[29887512]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.4	nM	PMID[20547801]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.3	nM	PMID[19188388]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3.0	nM	PMID[21489789]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-5.76	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	2.6	nM	PMID[30503412]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.5	nM	PMID[30537832]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	4.7	nM	PMID[30530192]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	4.2	nM	PMID[30530192]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	5.47	nM	PMID[27291102]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	5.86	nM	PMID[27291102]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.9	nM	PMID[19307369]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.6	nM	PMID[20547801]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.15	%	DOI[10.6019/CHEMBL4495565]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.4	nM	PMID[20547801]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	>	10.0	ug.mL-1	PMID[32639735]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	17.4	nM	PMID[32959656]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	37.4	nM	PMID[32959656]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.0	nM	PMID[33105995]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.7	nM	PMID[33541085]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.68	nM	PMID[33541085]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3.2	nM	PMID[33541085]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3.7	nM	PMID[33541085]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	5.6	nM	PMID[33541085]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	5.2	nM	PMID[33541085]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	5.9	nM	PMID[33541085]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.0	nM	PMID[34748348]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.6	nM	PMID[36799121]
NPT28438	Unchecked	Unchecked	n.a.	Ratio IC50	=	2.2	n.a.	PMID[36799121]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.0	nM	PMID[37816683]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	21.0	nM	PMID[38416027]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.3	nM	PMID[36799121]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3.1	nM	PMID[33852304]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	5290.0	nM	PMID[31945642]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.59	nM	PMID[34267877]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.45	nM	PMID[34213340]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.85	nM	PMID[35175762]
NPT28438	Unchecked	Unchecked	n.a.	Ratio IC50	=	1.3	n.a.	PMID[34058708]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	4.7	nM	PMID[33508479]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	1.44	nM	PMID[38262446]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC90	=	0.0027	ug.mL-1	PMID[35461019]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	4.97	nM	PMID[33901900]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.78	nM	PMID[35175762]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.5	nM	PMID[33508479]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.2	nM	PMID[33508479]
NPT28438	Unchecked	Unchecked	n.a.	Ratio IC50	=	0.9	n.a.	PMID[34782182]
NPT28438	Unchecked	Unchecked	n.a.	Inhibition	n.a.	n.a.	%	PMID[35304225]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	1500.0	nM	PMID[31945642]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	9.0	nM	PMID[33508479]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	440.0	nM	PMID[33508479]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3.7	nM	PMID[33508479]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	5.0	nM	PMID[33508479]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	5.495	nM	PMID[33979164]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.4	nM	PMID[34058708]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	50000.0	nM	PMID[36332549]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	0.14	nM	PMID[36736152]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.7	nM	PMID[36306538]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	31.0	nM	PMID[36561069]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	1.445	nM	PMID[38262446]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.4	nM	PMID[33508479]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.1	nM	PMID[33508479]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	53140.0	nM	PMID[36538859]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.34	nM	PMID[35175762]
NPT28438	Unchecked	Unchecked	n.a.	IC50	n.a.	n.a.	n.a.	PMID[34185525]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.6	nM	PMID[34058708]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.0	nM	PMID[34058708]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	2.4	nM	PMID[33508479]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.04	nM	PMID[33508479]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3.0	nM	PMID[34782182]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	8.1	nM	PMID[35175762]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.0	nM	PMID[33508479]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.0	nM	PMID[37163950]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3.0	nM	PMID[34185525]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.8	nM	PMID[34782182]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.02	nM	PMID[34267877]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	TIME	=	0.0	hr	PMID[34185525]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.0	nM	PMID[37163950]
NPT28697	Cell line	A 172	Homo sapiens	IC50	=	66000.0	nM	PMID[36332549]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Inhibition	=	100.0	%	PMID[37634761]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	log(activity)	=	5.12	n.a.	PMID[34185525]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	6.2	nM	PMID[33508479]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.08	nM	PMID[35175762]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	31.0	nM	PMID[34479064]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	39900.0	nM	PMID[31945642]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	4.2	nM	PMID[33508479]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	5.888	nM	PMID[33979164]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	>	100000.0	nM	PMID[26595184]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	21920.0	nM	PMID[26595184]
NPT610	Others	Molecular identity unknown	n.a.	Activity	=	37.0	%	PMID[27371926]
NPT610	Others	Molecular identity unknown	n.a.	Activity	=	58.0	%	PMID[27371926]
NPT610	Others	Molecular identity unknown	n.a.	Activity	=	8.0	%	PMID[27371926]
NPT610	Others	Molecular identity unknown	n.a.	Activity	=	2.0	%	PMID[27371926]
NPT610	Others	Molecular identity unknown	n.a.	Activity	=	49.0	%	PMID[27371926]
NPT610	Others	Molecular identity unknown	n.a.	Activity	=	6.0	%	PMID[27371926]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI	=	93.0	%	PMID[27371926]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI	=	91.0	%	PMID[27371926]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI	=	58.0	%	PMID[27371926]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI	=	71.0	%	PMID[27371926]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI	=	41.0	%	PMID[27371926]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI	=	43.0	%	PMID[27371926]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI	=	36.0	%	PMID[27371926]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI	=	39.0	%	PMID[27371926]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI	=	32.0	%	PMID[27371926]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI	=	42.0	%	PMID[27371926]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI	=	48.1	%	PMID[27371926]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	GI	=	63.0	%	PMID[27371926]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	2000.0	nM	PMID[27371926]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	58000.0	nM	PMID[27371926]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	29000.0	nM	PMID[27371926]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	32000.0	nM	PMID[27371926]
NPT610	Others	Molecular identity unknown	n.a.	Activity	=	5.0	%	PMID[27371926]
NPT610	Others	Molecular identity unknown	n.a.	Activity	=	27.0	%	PMID[27371926]
NPT610	Others	Molecular identity unknown	n.a.	Activity	=	62.0	%	PMID[27371926]
NPT610	Others	Molecular identity unknown	n.a.	Activity	=	34.0	%	PMID[27371926]
NPT610	Others	Molecular identity unknown	n.a.	Activity	=	4.0	%	PMID[27371926]
NPT610	Others	Molecular identity unknown	n.a.	Activity	=	75.0	%	PMID[27371926]
NPT610	Others	Molecular identity unknown	n.a.	Activity	=	20.0	%	PMID[27371926]
NPT30138	Protein family	Histone deacetylase	Homo sapiens	IC50	n.a.	n.a.	n.a.	PMID[34185525]
NPT757	Organism	Plasmodium falciparum 3D7	Plasmodium falciparum 3D7	IC50	=	0.1	nM	PMID[26651537]
NPT3901	Tissue	Chorioallantoic membrane	Gallus gallus	Activity	=	2.8	%	PMID[28549888]
NPT21742	Cell line	L02	Homo sapiens	IC50	=	34000.0	nM	PMID[29789258]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	ED50	=	1.95	mg.kg-1	PMID[11141088]
NPT21742	Cell line	L02	Homo sapiens	IC50	>	50000.0	nM	PMID[29597166]
NPT2254	Organism	Schistosoma mansoni	Schistosoma mansoni	Activity	=	66.0	%	PMID[32134263]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	ED50	=	1.3	mg.kg-1	PMID[30715882]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	ED50	=	1.15	mg.kg-1	PMID[33508479]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1024.0	ug.mL-1	PMID[38283226]
NPT21742	Cell line	L02	Homo sapiens	IC50	=	24332.0	nM	PMID[36240546]
NPT2	Others	Unspecified	n.a.	GI50	=	3320	nM	PMID[26741854]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	1.81	n.a.	PMID[26595184]
NPT475	Organism	Plasmodium yoelii	Plasmodium yoelii	GI	=	100.0	%	PMID[28195463]
NPT475	Organism	Plasmodium yoelii	Plasmodium yoelii	TIME	=	360.0	hr	PMID[28195463]
NPT475	Organism	Plasmodium yoelii	Plasmodium yoelii	TIME	=	96.0	hr	PMID[28195463]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[34847494]
NPT475	Organism	Plasmodium yoelii	Plasmodium yoelii	Survival	=	100.0	%	PMID[28195463]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
Canis lupus familiaris	n.a.	Papp	=	25.1	10'-6 cm/s	PMID[26741854]
Canis lupus familiaris	n.a.	Papp	=	31.37	10'-6 cm/s	PMID[26741854]
n.a.	n.a.	T1/2	=	17.0	hr	PMID[34213340]
Rattus norvegicus	n.a.	T1/2	=	0.5	hr	PMID[34213340]
Mus musculus	n.a.	F	=	1.4	%	PMID[34213340]
Rattus norvegicus	n.a.	T1/2	=	0.3833	hr	PMID[34213340]

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference
-	Plasmodium falciparum	LT99.9	=	21.2	hr	PMID[34185525]

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 NPC53868 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	26666
0.1-0.2	23142
0.2-0.3	31
0.3-0.4	1
0.4-0.5	4
0.5-0.6	1
0.6-0.7	7
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC31046
1.0	High Similarity	NPC209666
1.0	High Similarity	NPC486251
1.0	High Similarity	NPC486262
1.0	High Similarity	NPC200167
1.0	High Similarity	NPC80142
0.6078	Remote Similarity	NPC5209
0.6078	Remote Similarity	NPC285480
0.6078	Remote Similarity	NPC30443
0.6078	Remote Similarity	NPC260977
0.6078	Remote Similarity	NPC45256
0.6078	Remote Similarity	NPC51956
0.6078	Remote Similarity	NPC29005
0.5179	Remote Similarity	NPC148872

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC53868 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7018
0.1-0.2	2121
0.2-0.3	1
0.3-0.4	0
0.4-0.5	2
0.5-0.6	3
0.6-0.7	3
0.7-0.8	0
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	NPD1810	Approved
1.0	High Similarity	NPD1811	Phase 4
0.6078	Remote Similarity	NPD1779	Approved
0.6078	Remote Similarity	NPD1780	Phase 4
0.6078	Remote Similarity	NPD2254	Phase 4
0.5849	Remote Similarity	NPD2686	Phase 4
0.5849	Remote Similarity	NPD2687	Approved
0.569	Remote Similarity	NPD3710	Pre-clinical

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