NPASS Compound

Natural Product: NPC23870

Natural Product ID	NPC23870
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Licoagrochacone A
IUPAC Name	(E)-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL139702
PubChem CID	5318998
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0003467] Linear 1,3-diarylpropanoids [CHEMONTID:0001630] Chalcones and dihydrochalcones [CHEMONTID:0003474] Retrochalcones

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 47 48 0 0 0 0 0 0 0 0999 V2000 -4.4978 -2.5004 1.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6688 -1.4727 1.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9592 -1.3016 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9513 -1.6422 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 -2.3760 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 0.0401 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0259 0.2369 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4663 1.4907 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 1.7452 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 0.7890 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2647 1.0889 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 2.2799 -0.6692 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2151 -0.0040 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5768 0.2933 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5390 -0.6872 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2240 -2.0209 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 -2.3317 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9071 -1.3371 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2012 -2.9884 -0.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3581 2.5795 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7148 2.4187 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2157 1.1313 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5714 0.9331 0.4096 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7836 3.8293 -0.2394 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 5.0568 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0326 -2.6634 2.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6749 -3.2070 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5382 -0.8106 2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8629 -0.8409 -1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9989 -1.6138 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7264 -2.5995 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -2.4330 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 -3.3471 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1587 -2.2804 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -0.6370 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3037 2.7508 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5139 -0.2275 -0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8460 1.3384 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5969 -0.4610 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6416 -3.3773 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8829 -1.6271 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1399 -3.8523 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3875 3.2534 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0178 1.0803 1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9589 5.6811 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 5.5555 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 5.0680 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 16 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 20 24 1 0 24 25 1 0 22 6 1 0 18 13 1 0 1 26 1 0 1 27 1 0 2 28 1 0 4 29 1 0 4 30 1 0 4 31 1 0 5 32 1 0 5 33 1 0 5 34 1 0 7 35 1 0 9 36 1 0 10 37 1 0 14 38 1 0 15 39 1 0 17 40 1 0 18 41 1 0 19 42 1 0 21 43 1 0 23 44 1 0 25 45 1 0 25 46 1 0 25 47 1 0 M END

Standard InCHIKey	KAZSKMJFUPEHHW-DHZHZOJOSA-N
Standard InCHI	InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
SMILES	C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(cc2)O)c(cc1O)OC

Calculated Properties

Physi-Chem Properties

Molecular Weight:	338.15	Volume:	366.092 ? Van der Waals volume.
Dense:	0.924	LogP:	3.82 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.282 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.814 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	6.0	Rigid Bonds:	15.0
TPSA:	66.76 ? Topological Polar Surface Area.	H-Bond Acceptor:	4.0
H-Bond Donor:	2.0	Rings:	2.0
Heavy Atoms:	4.0

MedChem Properties

QED Drug-Likeness Score:	0.463	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	2.596	Fsp³:	0.19
MCE-18:	16.0 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted	GSK Rule:	Rejected
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.997	Fluc inhibitor:	0.982 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.338 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.809 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.613	Promiscuous compounds:	0.279

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.023	MDCK Permeability:	-4.856
Pgp-inhibitor:	0.388	Pgp-substrate:	0.004
PAMPA:	0.062 ? 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):	0.004
20% Bioavailability (F20%):	0.942	30% Bioavailability (F30%):	0.986
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.549
Plasma Protein Binding (PPB):	97.688%	Volume Distribution (VD):	0.271
Fu:	2.432% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.982
BSEP inhibitor:	0.967

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	1.0
CYP2C19-inhibitor:	0.001	CYP2C19-substrate:	0.49
CYP2C9-inhibitor:	0.529	CYP2C9-substrate:	0.3
CYP2D6-inhibitor:	0.708	CYP2D6-substrate:	1.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.999
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	0.983 ? 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):

10.576

Half-life (T1/2):

1.088

ADMET: Toxicity

hERG Blockers:	0.194	hERG Blockers (10um):	0.581
Human Hepatotoxicity (H-HT):	0.403	Drug-induced Liver Injury (DILI):	0.399
AMES Toxicity:	0.206	Rat Oral Acute Toxicity:	0.358
Maximum Recommended Daily Dose:	0.849	Skin Sensitization:	0.704
Carcinogencity:	0.385	Eye Corrosion:	0.159
Eye Irritation:	0.988	Respiratory Toxicity:	0.864
Drug-induced Neurotoxicity:	0.759	Ototoxicity:	0.268
Hematotoxicity:	0.095	Drug-induced Nephrotoxicity:	0.213
Genotoxicity:	0.593	RPMI-8226 Immunitoxicity:	0.099
A549 Cytotoxicity:	0.454	Hek293 Cytotoxicity:	0.76
BCF:	1.48 ? 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:	4.339 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.49 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	5.141 ? 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
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11164-015-2099-x]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s40502-015-0143-x]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1093/pcp/pcg054]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1134/S1021443709050069]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1134/S1021443711030101]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	stem	n.a.	PMID[12575075]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	leaf	n.a.	PMID[12575075]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[12713396]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[15577255]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[16441081]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16675659]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	roots	n.a.	n.a.	PMID[20022509]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21123068]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21866899]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[22074222]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22074222]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23325115]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	Roots	n.a.	n.a.	PMID[23541646]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	rhizome	n.a.	PMID[23867078]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[23867078]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24479468]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	roots	n.a.	n.a.	PMID[24957203]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25445757]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25744461]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26841168]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28140583]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28522265]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29641206]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30188125]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32196343]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39683057]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7381508]
NPO2340	Caulis spatholobi	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO277	Caulis millettiae	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10026	Mitracarpus scaber	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7786	Lentinus tigrinus	Species	Lentinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23019	Glycyrrhiza kansuensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO23019	Glycyrrhiza kansuensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO2340	Caulis spatholobi	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23019	Glycyrrhiza kansuensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO277	Caulis millettiae	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO2340	Caulis spatholobi	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO23019	Glycyrrhiza kansuensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7786	Lentinus tigrinus	Species	Lentinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10026	Mitracarpus scaber	Species	Rubiaceae	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
IC50	142
Inhibition	44
FC	69
Activity	44
Kd	3
EC50	1
MIC	47
Membrane integrity	1
GI	5
MFC	1
TC50	1
CLz/F	1
VRT(t)	1
VRT	1

Activity Type	# Activity
Individual protein	98
Cell line	134
Organism	108
Unchecked	9
Others	11
Non-molecular	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT178	Individual protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	19100.0	nM	PMID[21555221]
NPT344	Individual protein	Sialidase	Clostridium perfringens	IC50	=	6.9	ug.mL-1	PMID[21123068]
NPT178	Individual protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Inhibition	=	18.0	%	PMID[28522265]
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	FC	=	4.07	n.a.	PMID[28835349]
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Activity	>	60.0	%	PMID[28835349]
NPT178	Individual protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Inhibition	=	14.5	%	PMID[28140583]
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	FC	=	4.1	n.a.	PMID[28140583]
NPT1385	Individual protein	Histone-lysine N-methyltransferase SETD7	Homo sapiens	Inhibition	=	39.0	%	PMID[32088124]
NPT1385	Individual protein	Histone-lysine N-methyltransferase SETD7	Homo sapiens	Inhibition	=	28.0	%	PMID[32088124]
NPT1385	Individual protein	Histone-lysine N-methyltransferase SETD7	Homo sapiens	Inhibition	=	17.0	%	PMID[32088124]
NPT1594	Individual protein	Multidrug resistance-associated protein 1	Homo sapiens	IC50	=	53570.0	nM	PMID[32347726]
NPT1594	Individual protein	Multidrug resistance-associated protein 1	Homo sapiens	IC50	=	49260.0	nM	PMID[32347726]
NPT1594	Individual protein	Multidrug resistance-associated protein 1	Homo sapiens	IC50	=	66650.0	nM	PMID[32347726]
NPT1594	Individual protein	Multidrug resistance-associated protein 1	Homo sapiens	IC50	=	56470.0	nM	PMID[32347726]
NPT1594	Individual protein	Multidrug resistance-associated protein 1	Homo sapiens	FC	=	1.2	n.a.	PMID[32347726]
NPT1594	Individual protein	Multidrug resistance-associated protein 1	Homo sapiens	FC	=	1.3	n.a.	PMID[32347726]
NPT1594	Individual protein	Multidrug resistance-associated protein 1	Homo sapiens	FC	=	1.0	n.a.	PMID[32347726]
NPT1594	Individual protein	Multidrug resistance-associated protein 1	Homo sapiens	FC	=	1.1	n.a.	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	18.75	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	7.09	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	7.83	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	6.22	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	90.05	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	51.47	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	44.11	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	42.41	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	2.2	n.a.	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	3.9	n.a.	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	4.6	n.a.	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	4.7	n.a.	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	39470.0	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	6800.0	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	2630.0	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	1530.0	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	1.9	n.a.	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	10.8	n.a.	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	28.0	n.a.	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	48.1	n.a.	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	1030.0	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	610.0	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	410.0	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	310.0	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	9.8	n.a.	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	16.6	n.a.	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	24.7	n.a.	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	32.7	n.a.	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	441.96	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	86.46	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	74.77	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	69.86	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	2.6	n.a.	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	13.4	n.a.	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	15.5	n.a.	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	366.91	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	143.89	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	147.56	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	130.38	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	3.6	n.a.	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	9.2	n.a.	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	8.9	n.a.	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	10.1	n.a.	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	EC50	=	14000.0	nM	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	Activity	=	150.0	%	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	2.7	n.a.	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	7.1	n.a.	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	6.5	n.a.	PMID[32347726]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	FC	=	8.1	n.a.	PMID[32347726]
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	IC50	~	3000.0	nM	PMID[37549850]
NPT1592	Individual protein	Dipeptidyl peptidase IV	Homo sapiens	IC50	=	30390.0	nM	PMID[37337963]
NPT69	Individual protein	Matrix metalloproteinase-1	Homo sapiens	Inhibition	>	50.0	%	PMID[36122348]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	52.07	%	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	=	2.49	%	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	=	75.12	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT741	Individual protein	Tyrosinase	Homo sapiens	Inhibition	=	10.6	%	PMID[28140583]
NPT861	Individual protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Kd	>	50000.0	nM	PMID[31836442]
NPT861	Individual protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Kd	=	2810.0	nM	PMID[31836442]
NPT861	Individual protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Kd	=	12810.0	nM	PMID[31836442]
NPT861	Individual protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	IC50	>	100000.0	nM	PMID[31836442]
NPT861	Individual protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	IC50	=	5176.0	nM	PMID[31836442]
NPT861	Individual protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	IC50	=	76870.0	nM	PMID[31836442]
NPT901	Individual protein	UDP-glucuronosyltransferase 1-1	Homo sapiens	IC50	=	970.0	nM	PMID[32324396]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	4.2	ug.mL-1	PMID[21123068]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	5.42	ug.mL-1	PMID[21123068]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	17.98	ug.mL-1	PMID[21123068]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	18.23	ug.mL-1	PMID[21123068]
NPT493	Individual protein	Neuraminidase	Influenza A virus	IC50	=	19.09	ug.mL-1	PMID[21123068]
NPT668	Individual protein	P-glycoprotein 1	Homo sapiens	IC50	=	94920.0	nM	PMID[32347726]
NPT668	Individual protein	P-glycoprotein 1	Homo sapiens	IC50	=	114810.0	nM	PMID[32347726]
NPT668	Individual protein	P-glycoprotein 1	Homo sapiens	IC50	=	121200.0	nM	PMID[32347726]
NPT668	Individual protein	P-glycoprotein 1	Homo sapiens	IC50	=	105410.0	nM	PMID[32347726]
NPT668	Individual protein	P-glycoprotein 1	Homo sapiens	FC	=	1.0	n.a.	PMID[32347726]
NPT668	Individual protein	P-glycoprotein 1	Homo sapiens	FC	=	0.8	n.a.	PMID[32347726]
NPT668	Individual protein	P-glycoprotein 1	Homo sapiens	FC	=	0.9	n.a.	PMID[32347726]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell line	MCF7	Homo sapiens	GI	=	10.0	%	PMID[28522265]
NPT660	Cell line	SW480	Homo sapiens	GI	=	7.0	%	PMID[28522265]
NPT65	Cell line	HepG2	Homo sapiens	GI	=	14.0	%	PMID[28522265]
NPT2615	Cell line	HEK-293T	Homo sapiens	GI	=	4.0	%	PMID[28522265]
NPT113	Cell line	RAW264.7	Mus musculus	Inhibition	=	39.0	%	PMID[28522265]
NPT113	Cell line	RAW264.7	Mus musculus	Inhibition	=	14.2	%	PMID[28140583]
NPT65	Cell line	HepG2	Homo sapiens	Inhibition	=	57.9	%	PMID[28140583]
NPT81	Cell line	A549	Homo sapiens	Inhibition	=	17.8	%	PMID[28140583]
NPT83	Cell line	MCF7	Homo sapiens	Inhibition	=	55.9	%	PMID[28140583]
NPT660	Cell line	SW480	Homo sapiens	Inhibition	=	13.6	%	PMID[28140583]
NPT113	Cell line	RAW264.7	Mus musculus	FC	=	0.8	n.a.	PMID[28140583]
NPT2451	Cell line	NCI-H28	Homo sapiens	IC50	=	30000.0	nM	PMID[31539776]
NPT2138	Cell line	MSTO-211H	Homo sapiens	IC50	=	26000.0	nM	PMID[31539776]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	22000.0	nM	PMID[31539776]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	22000.0	nM	PMID[31539776]
NPT1374	Cell line	WI-38	Homo sapiens	IC50	=	90200.0	nM	PMID[31539776]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	48500.0	nM	PMID[31539776]
NPT2245	Cell line	SiHa	Homo sapiens	IC50	=	42200.0	nM	PMID[31539776]
NPT453	Cell line	HT-1080	Homo sapiens	IC50	=	10750.0	nM	PMID[31836442]
NPT1535	Cell line	U-87 MG	Homo sapiens	IC50	>	50000.0	nM	PMID[31836442]
NPT453	Cell line	HT-1080	Homo sapiens	Activity	=	35.93	%	PMID[31836442]
NPT453	Cell line	HT-1080	Homo sapiens	Activity	=	43.13	%	PMID[31836442]
NPT453	Cell line	HT-1080	Homo sapiens	Activity	=	20.94	%	PMID[31836442]
NPT453	Cell line	HT-1080	Homo sapiens	Activity	=	21.99	%	PMID[31836442]
NPT453	Cell line	HT-1080	Homo sapiens	Activity	=	45.83	%	PMID[31836442]
NPT453	Cell line	HT-1080	Homo sapiens	Activity	=	24.18	%	PMID[31836442]
NPT453	Cell line	HT-1080	Homo sapiens	Activity	=	24.76	%	PMID[31836442]
NPT453	Cell line	HT-1080	Homo sapiens	Activity	=	41.29	%	PMID[31836442]
NPT453	Cell line	HT-1080	Homo sapiens	Activity	=	33.95	%	PMID[31836442]
NPT453	Cell line	HT-1080	Homo sapiens	Activity	=	80.5	%	PMID[31836442]
NPT453	Cell line	HT-1080	Homo sapiens	Activity	=	1.26	%	PMID[31836442]
NPT453	Cell line	HT-1080	Homo sapiens	Activity	=	15.2	%	PMID[31836442]
NPT453	Cell line	HT-1080	Homo sapiens	Activity	=	3.13	%	PMID[31836442]
NPT453	Cell line	HT-1080	Homo sapiens	Activity	=	64.1	%	PMID[31836442]
NPT453	Cell line	HT-1080	Homo sapiens	Activity	=	4.97	%	PMID[31836442]
NPT453	Cell line	HT-1080	Homo sapiens	Activity	=	26.6	%	PMID[31836442]
NPT453	Cell line	HT-1080	Homo sapiens	Activity	=	4.4	%	PMID[31836442]
NPT453	Cell line	HT-1080	Homo sapiens	Activity	=	42.0	%	PMID[31836442]
NPT453	Cell line	HT-1080	Homo sapiens	Activity	=	0.82	%	PMID[31836442]
NPT453	Cell line	HT-1080	Homo sapiens	Activity	=	54.4	%	PMID[31836442]
NPT453	Cell line	HT-1080	Homo sapiens	Activity	=	2.79	%	PMID[31836442]
NPT453	Cell line	HT-1080	Homo sapiens	Inhibition	>	50.0	%	PMID[31836442]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	8.67	nM	PMID[32347726]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	7.99	nM	PMID[32347726]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	8.9	nM	PMID[32347726]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	9.03	nM	PMID[32347726]
NPT71	Cell line	HEK293	Homo sapiens	FC	=	1.0	n.a.	PMID[32347726]
NPT71	Cell line	HEK293	Homo sapiens	FC	=	1.1	n.a.	PMID[32347726]
NPT71	Cell line	HEK293	Homo sapiens	FC	=	0.9	n.a.	PMID[32347726]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	0.31	nM	PMID[32347726]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	0.3	nM	PMID[32347726]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	0.28	nM	PMID[32347726]
NPT71	Cell line	HEK293	Homo sapiens	FC	=	0.7	n.a.	PMID[32347726]
NPT71	Cell line	HEK293	Homo sapiens	FC	=	0.8	n.a.	PMID[32347726]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	5.11	nM	PMID[32347726]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	4.6	nM	PMID[32347726]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	4.74	nM	PMID[32347726]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	4.78	nM	PMID[32347726]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	26.83	nM	PMID[32347726]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	24.72	nM	PMID[32347726]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	25.89	nM	PMID[32347726]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	25.55	nM	PMID[32347726]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	25.91	nM	PMID[32347726]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	19.84	nM	PMID[32347726]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	20.1	nM	PMID[32347726]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	20.34	nM	PMID[32347726]
NPT397	Cell line	NCI-H460	Homo sapiens	FC	=	0.8	n.a.	PMID[32347726]
NPT397	Cell line	NCI-H460	Homo sapiens	FC	=	1.1	n.a.	PMID[32347726]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	25.54	nM	PMID[32347726]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	22.41	nM	PMID[32347726]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	21.69	nM	PMID[32347726]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	22.52	nM	PMID[32347726]
NPT397	Cell line	NCI-H460	Homo sapiens	FC	=	1.5	n.a.	PMID[32347726]
NPT397	Cell line	NCI-H460	Homo sapiens	FC	=	1.7	n.a.	PMID[32347726]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	10000.0	nM	PMID[32347726]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	10000.0	nM	PMID[32347726]
NPT913	Cell line	CHO-K1	Cricetulus griseus	IC50	=	508300.0	nM	PMID[33479649]
NPT984	Cell line	Hepatocyte	n.a.	TC50	=	6.34	10'4nM	PMID[18212104]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.2	ug.mL-1	PMID[16153842]
NPT1823	Organism	Bacillus coagulans	Bacillus coagulans	MIC	=	2.0	ug.mL-1	PMID[17112640]
NPT1824	Organism	Clostridium sporogenes	Clostridium sporogenes	MIC	=	8.0	ug.mL-1	PMID[17112640]
NPT878	Organism	Streptococcus mutans	Streptococcus mutans	MIC	=	5.0	ug.mL-1	PMID[17112640]
NPT451	Organism	Helicobacter pylori	Helicobacter pylori	MIC	=	25.0	ug.mL-1	PMID[17112640]
NPT1827	Organism	Mycobacterium bovis	Mycobacterium bovis	MIC	<=	20.0	ug.mL-1	PMID[17112640]
NPT1829	Organism	Mycobacterium xenopi	Mycobacterium xenopi	MIC	<=	20.0	ug.mL-1	PMID[17112640]
NPT1830	Organism	Mycobacterium marinum	Mycobacterium marinum	MIC	<=	20.0	ug.mL-1	PMID[17112640]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	10300.0	nM	PMID[17112640]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	4.2	nM	PMID[19269069]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	4100.0	nM	PMID[20863599]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.43	ug.mL-1	PMID[25137491]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.4	ug.mL-1	DOI[10.1039/C5MD00481K]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	DOI[10.6019/CHEMBL4651402]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	DOI[10.6019/CHEMBL4651402]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	18900.0	nM	PMID[37659218]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	6200.0	nM	PMID[37659218]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	14800.0	nM	PMID[37659218]
NPT28438	Unchecked	Unchecked	n.a.	Inhibition	=	93.0	%	PMID[37659218]
NPT28438	Unchecked	Unchecked	n.a.	Inhibition	=	81.0	%	PMID[37659218]
NPT28438	Unchecked	Unchecked	n.a.	Inhibition	=	63.0	%	PMID[37659218]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.43	ug.mL-1	PMID[32179331]
NPT28438	Unchecked	Unchecked	n.a.	Inhibition	=	95.0	%	PMID[37659218]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	9500.0	nM	PMID[37659218]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	8000.0	nM	PMID[37659218]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	=	1.56	ug.mL-1	PMID[37659218]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.43	ug.mL-1	PMID[35985254]
NPT28326	Organism	Rhizomucor pusillus	Rhizomucor pusillus	MIC	=	12.5	ug.mL-1	PMID[37659218]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	13000.0	nM	PMID[9822551]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	2.0	ug.mL-1	PMID[17112640]
NPT1825	Organism	Lactobacillus plantarum	Lactobacillus plantarum	MIC	=	5.0	ug.mL-1	PMID[17112640]
NPT1828	Organism	Mycobacterium kansasii	Mycobacterium kansasii	MIC	<=	20.0	ug.mL-1	PMID[17112640]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	650.0	nM	PMID[17112640]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	<=	20.0	ug.mL-1	PMID[17112640]
NPT1188	Organism	Plasmodium yoelii yoelii	Plasmodium yoelii yoelii	IC50	=	0.927	nM	PMID[22122518]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	7.1	ug.mL-1	PMID[23369537]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	17000.0	nM	PMID[24316124]
NPT633	Organism	Leishmania donovani	Leishmania donovani	Inhibition	>	65.0	%	PMID[26188621]
NPT633	Organism	Leishmania donovani	Leishmania donovani	Inhibition	>	96.0	%	PMID[26188621]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	2700.0	nM	PMID[26778149]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	900.0	nM	DOI[10.1039/C5MD00481K]
NPT633	Organism	Leishmania donovani	Leishmania donovani	Activity	>	90.0	%	PMID[30342363]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	0.9	ug.mL-1	PMID[30342363]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	62400.0	nM	PMID[31427220]
NPT20	Organism	Candida albicans	Candida albicans	MFC	=	150.0	uM	PMID[31427220]
NPT329	Organism	Trichophyton rubrum	Trichophyton rubrum	MIC	=	11520.0	nM	PMID[31427220]
NPT23852	Cell line	HK-2	Homo sapiens	IC50	=	88700.0	nM	PMID[31539776]
NPT23297	Cell line	LS180	Homo sapiens	FC	=	2.0	n.a.	PMID[32347726]
NPT20	Organism	Candida albicans	Candida albicans	Inhibition	=	59.0	%	PMID[37659218]
NPT5316	Organism	Streptococcus suis	Streptococcus suis	Inhibition	=	30.0	%	PMID[37659218]
NPT20	Organism	Candida albicans	Candida albicans	Inhibition	=	100.0	%	PMID[37659218]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	3.13	ug.mL-1	PMID[37659218]
NPT5316	Organism	Streptococcus suis	Streptococcus suis	MIC	=	4.0	ug.mL-1	PMID[37659218]
NPT20	Organism	Candida albicans	Candida albicans	Inhibition	=	35.0	%	PMID[37659218]
NPT20	Organism	Candida albicans	Candida albicans	Inhibition	=	81.0	%	PMID[37659218]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	12.5	ug.mL-1	PMID[37659218]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	6.25	ug.mL-1	PMID[37659218]
NPT20	Organism	Candida albicans	Candida albicans	Inhibition	=	79.0	%	PMID[37659218]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	4.0	ug.mL-1	PMID[35434631]
NPT20	Organism	Candida albicans	Candida albicans	Inhibition	=	76.0	%	PMID[37659218]
NPT5316	Organism	Streptococcus suis	Streptococcus suis	Inhibition	=	60.0	%	PMID[37659218]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	40000.0	nM	PMID[15801857]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Membrane integrity	=	0.0	%	PMID[15801857]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	3.0	ug.mL-1	PMID[17112640]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	6.0	ug.mL-1	PMID[17112640]
NPT1826	Organism	Lactococcus lactis	Lactococcus lactis	MIC	=	8.0	ug.mL-1	PMID[17112640]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16.0	ug.mL-1	PMID[17112640]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	6.25	ug.mL-1	PMID[17112640]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	3.13	ug.mL-1	PMID[17112640]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	6300.0	nM	PMID[18031869]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	18400.0	nM	PMID[18031869]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	100000.0	nM	PMID[18031869]
NPT21742	Cell line	L02	Homo sapiens	GI	=	16.0	%	PMID[28522265]
NPT26840	Cell line	S1	Homo sapiens	IC50	=	4.44	nM	PMID[32347726]
NPT26840	Cell line	S1	Homo sapiens	IC50	=	4.53	nM	PMID[32347726]
NPT26840	Cell line	S1	Homo sapiens	IC50	=	4.55	nM	PMID[32347726]
NPT26840	Cell line	S1	Homo sapiens	IC50	=	4.73	nM	PMID[32347726]
NPT26840	Cell line	S1	Homo sapiens	FC	=	1.1	n.a.	PMID[32347726]
NPT26840	Cell line	S1	Homo sapiens	FC	=	1.0	n.a.	PMID[32347726]
NPT26840	Cell line	S1	Homo sapiens	IC50	=	9.73	nM	PMID[32347726]
NPT26840	Cell line	S1	Homo sapiens	IC50	=	11.01	nM	PMID[32347726]
NPT26840	Cell line	S1	Homo sapiens	IC50	=	10.7	nM	PMID[32347726]
NPT26840	Cell line	S1	Homo sapiens	IC50	=	11.74	nM	PMID[32347726]
NPT26840	Cell line	S1	Homo sapiens	FC	=	0.9	n.a.	PMID[32347726]
NPT26840	Cell line	S1	Homo sapiens	FC	=	0.8	n.a.	PMID[32347726]
NPT26840	Cell line	S1	Homo sapiens	IC50	=	10000.0	nM	PMID[32347726]
NPT26840	Cell line	S1	Homo sapiens	Activity	=	95.4	%	PMID[32347726]
NPT26840	Cell line	S1	Homo sapiens	Activity	=	1.7	%	PMID[32347726]
NPT26840	Cell line	S1	Homo sapiens	Activity	=	2.7	%	PMID[32347726]
NPT26840	Cell line	S1	Homo sapiens	Activity	=	0.2	%	PMID[32347726]
NPT26840	Cell line	S1	Homo sapiens	Activity	=	44.1	%	PMID[32347726]
NPT26840	Cell line	S1	Homo sapiens	Activity	=	30.3	%	PMID[32347726]
NPT26840	Cell line	S1	Homo sapiens	Activity	=	22.5	%	PMID[32347726]
NPT26840	Cell line	S1	Homo sapiens	Activity	=	3.0	%	PMID[32347726]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2.0	ug.mL-1	PMID[37659218]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	8.46	ug.mL-1	PMID[37659218]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	Inhibition	=	50.0	%	PMID[37659218]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	Inhibition	=	80.0	%	PMID[37659218]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Inhibition	=	60.0	%	PMID[37659218]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.56	ug.mL-1	PMID[37659218]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	100.0	ug.mL-1	PMID[37659218]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	4.0	ug.mL-1	PMID[37659218]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	Inhibition	=	85.0	%	PMID[37659218]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	100.0	ug.mL-1	PMID[37659218]
NPT841	Organism	Leishmania major	Leishmania major	Inhibition	=	96.0	%	DOI[10.1016/0960-894X(95)00053-V]
NPT841	Organism	Leishmania major	Leishmania major	Inhibition	=	91.9	%	DOI[10.1016/0960-894X(95)00053-V]
NPT841	Organism	Leishmania major	Leishmania major	Inhibition	=	63.9	%	DOI[10.1016/0960-894X(95)00053-V]
NPT841	Organism	Leishmania major	Leishmania major	Inhibition	=	3.6	%	DOI[10.1016/0960-894X(95)00053-V]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	40000.0	nM	PMID[15801857]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	75000.0	nM	PMID[15801857]
NPT1822	Organism	Geobacillus stearothermophilus	Geobacillus stearothermophilus	MIC	=	2.0	ug.mL-1	PMID[17112640]
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	3.0	ug.mL-1	PMID[17112640]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	6.0	ug.mL-1	PMID[17112640]
NPT2	Others	Unspecified	n.a.	IC50	=	593000.0	nM	PMID[17112640]
NPT2	Others	Unspecified	n.a.	IC50	=	460000.0	nM	PMID[17112640]
NPT2	Others	Unspecified	n.a.	IC50	=	1519000.0	nM	PMID[17112640]
NPT2	Others	Unspecified	n.a.	IC50	=	1985000.0	nM	PMID[17112640]
NPT2	Others	Unspecified	n.a.	IC50	=	14000.0	nM	PMID[17112640]
NPT2	Others	Unspecified	n.a.	IC50	=	1400000.0	nM	PMID[17112640]
NPT841	Organism	Leishmania major	Leishmania major	IC50	=	4000.0	nM	PMID[17112640]
NPT2	Others	Unspecified	n.a.	IC50	=	1200.0	nM	PMID[18186603]
NPT2	Others	Unspecified	n.a.	IC50	=	1400.0	nM	PMID[18186603]
NPT841	Organism	Leishmania major	Leishmania major	IC50	=	14000.0	nM	PMID[20185316]
NPT2	Others	Unspecified	n.a.	IC50	>=	100000.0	nM	PMID[26188621]
NPT2	Others	Unspecified	n.a.	IC50	=	10800.0	nM	PMID[26188621]
NPT841	Organism	Leishmania major	Leishmania major	IC50	=	2.5	ug.mL-1	PMID[26778149]
NPT841	Organism	Leishmania major	Leishmania major	IC50	=	7200.0	nM	DOI[10.1039/C5MD00481K]
NPT841	Organism	Leishmania major	Leishmania major	IC50	=	0.5	ug.mL-1	PMID[29602038]
NPT841	Organism	Leishmania major	Leishmania major	IC50	=	7.2	ug.mL-1	PMID[30342363]
NPT486	Organism	Toxoplasma gondii	Toxoplasma gondii	IC50	=	0.848	ug.mL-1	PMID[31585276]
NPT26841	Cell line	S1-M1-80	Homo sapiens	IC50	=	10000.0	nM	PMID[32347726]
NPT21769	Cell line	GES1	Homo sapiens	IC50	>	180000.0	nM	PMID[32347726]
NPT26841	Cell line	S1-M1-80	Homo sapiens	Activity	=	94.4	%	PMID[32347726]
NPT26841	Cell line	S1-M1-80	Homo sapiens	Activity	=	2.5	%	PMID[32347726]
NPT26841	Cell line	S1-M1-80	Homo sapiens	Activity	=	2.9	%	PMID[32347726]
NPT26841	Cell line	S1-M1-80	Homo sapiens	Activity	=	0.2	%	PMID[32347726]
NPT26841	Cell line	S1-M1-80	Homo sapiens	Activity	=	67.8	%	PMID[32347726]
NPT26841	Cell line	S1-M1-80	Homo sapiens	Activity	=	9.0	%	PMID[32347726]
NPT26841	Cell line	S1-M1-80	Homo sapiens	Activity	=	22.5	%	PMID[32347726]
NPT26841	Cell line	S1-M1-80	Homo sapiens	Activity	=	0.8	%	PMID[32347726]
NPT841	Organism	Leishmania major	Leishmania major	IC50	=	2.5	ug.mL-1	PMID[35434631]

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	=	70.0	U/L	PMID[28835349]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	150.0	U/L	PMID[28835349]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	800.0	U/L	PMID[28835349]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CLz/F	=	23.39	L/hr/kg	PMID[28835349]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	VRT(t)	=	40.43	hr2	PMID[28835349]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	VRT	=	256.28	hr2	PMID[28835349]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference
-	Schistosoma mansoni	LC50	=	9120.0	nM	PMID[33479649]
-	Schistosoma mansoni	LC50	=	9520.0	nM	PMID[33479649]

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 NPC23870 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	22348
0.1-0.2	21361
0.2-0.3	5742
0.3-0.4	353
0.4-0.5	45
0.5-0.6	2
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC601757
0.7818	Intermediate Similarity	NPC11056
0.7143	Intermediate Similarity	NPC272545
0.7018	Intermediate Similarity	NPC24394
0.7018	Intermediate Similarity	NPC600683
0.6538	Remote Similarity	NPC247779
0.5439	Remote Similarity	NPC110419
0.5238	Remote Similarity	NPC27643

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC23870 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	3850
0.1-0.2	5148
0.2-0.3	147
0.3-0.4	5
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

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