NPASS Compound

Natural Product: NPC315320

Natural Product ID	NPC315320
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Risedronic Acid
IUPAC Name	hydroxy-(1-hydroxy-1-phosphono-2-pyridin-1-ium-3-ylethyl)phosphinate
Synonyms	Actonel; NE-58095; Risedronate; Risedronic Acid
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL923
PubChem CID	44400168 5245
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000264] Organic acids and derivatives [CHEMONTID:0000419] Organic phosphonic acids and derivatives [CHEMONTID:0000327] Bisphosphonates

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 28 28 0 0 0 0 0 0 0 0999 V2000 -3.2034 -0.1165 1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1819 -0.7394 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 -0.0432 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8801 1.2574 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8835 1.8656 0.3789 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5342 1.1753 1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4290 -0.6938 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9323 -0.5308 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 -1.0945 1.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 -1.4763 -1.1413 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 -1.6895 -2.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3520 -3.0334 -0.4687 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 -0.6689 -1.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4118 1.2067 -0.0663 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8725 1.3175 0.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3423 1.8915 -1.6232 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4091 2.0382 1.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6954 -0.7079 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 -1.7644 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3466 1.7884 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3263 1.6598 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6277 -1.7778 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 -0.2729 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -0.5569 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0461 -3.0011 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 -1.1342 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 2.8626 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 2.2388 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 3 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 10 13 1 0 8 14 1 0 14 15 2 0 14 16 1 0 14 17 1 0 6 1 1 0 1 18 1 0 2 19 1 0 4 20 1 0 6 21 1 0 7 22 1 0 7 23 1 0 9 24 1 0 12 25 1 0 13 26 1 0 16 27 1 0 17 28 1 0 M END

Standard InCHIKey	IIDJRNMFWXDHID-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
SMILES	C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	283.0	Volume:	225.345 ? Van der Waals volume.
Dense:	1.256	LogP:	-0.982 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-0.186 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-0.538 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	4.0	Rigid Bonds:	8.0
TPSA:	148.18 ? Topological Polar Surface Area.	H-Bond Acceptor:	8.0
H-Bond Donor:	5.0	Rings:	1.0
Heavy Atoms:	10.0

MedChem Properties

QED Drug-Likeness Score:	0.47	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	2.886	Fsp³:	0.286
MCE-18:	13.0 ? 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:	0.002	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.022 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.029 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.154	Promiscuous compounds:	0.052

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.433	MDCK Permeability:	-4.844
Pgp-inhibitor:	0.0	Pgp-substrate:	0.0
PAMPA:	1.0 ? 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):	1.0
20% Bioavailability (F20%):	1.0	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.944
Plasma Protein Binding (PPB):	38.761%	Volume Distribution (VD):	0.696
Fu:	55.149% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.0
OATP1B3 inhibitor:	0.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.205
CYP2C9-inhibitor:	0.996	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.318
HLM stability:	0.001 ? 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):

1.658

Half-life (T1/2):

2.082

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.961	Drug-induced Liver Injury (DILI):	0.006
AMES Toxicity:	0.002	Rat Oral Acute Toxicity:	0.002
Maximum Recommended Daily Dose:	0.998	Skin Sensitization:	0.57
Carcinogencity:	0.979	Eye Corrosion:	0.994
Eye Irritation:	0.383	Respiratory Toxicity:	0.937
Drug-induced Neurotoxicity:	0.002	Ototoxicity:	0.993
Hematotoxicity:	0.118	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	0.982	RPMI-8226 Immunitoxicity:	0.011
A549 Cytotoxicity:	0.0	Hek293 Cytotoxicity:	0.005
BCF:	0.082 ? 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:	2.481 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	3.606 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.042 ? 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
NPO7937	Os sepiae seu sepiellaezoological name	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22587	Herba serissae	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24859	Concha haliotidis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13165	Concha cyclinae	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9869	Crassostrea gigas	Species	Ostreidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15173	Concha meretricis seu cyclinae	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9869	Crassostrea gigas	Species	Ostreidae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO24859	Concha haliotidis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO560	Os corallii	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO13037	Os draconis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO13165	Concha cyclinae	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO15987	Plastrum testudinis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO23812	Concha arcae	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO25192	Cornu cervi	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO357	Calcitum	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO15173	Concha meretricis seu cyclinae	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO23462	Coridius	Species	Dinidoridae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22587	Herba serissae	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO13165	Concha cyclinae	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO24859	Concha haliotidis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO19431	Ophicalcitum	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO16871	Eriocheir sinensis seu poramon	Species	Varunidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5962	Concha arcae preparata	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO14095	Os draconis preparata	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO23812	Concha arcae	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO13037	Os draconis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO9753	Concha margaritifera usta	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO29636	Rhinoceros sondaicus	Species	Rhinocerotidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO328	Plastrum testudinis praparata	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO7937	Os sepiae seu sepiellaezoological name	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO20831	Rhinoceros sumatrensis	Species	Rhinocerotidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9869	Crassostrea gigas	Species	Ostreidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29693	Rhinoceros unicornis	Species	Rhinocerotidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3716	Pulvis cornu cervi	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO25192	Cornu cervi	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO1985	Caulis rubi idaei	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO15987	Plastrum testudinis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO17349	Colla carapacis et plastri testudinis	Species	Bombycidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28283	Margarita	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO6651	Cornu cervi degelatinatum	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO560	Os corallii	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO20831	Rhinoceros sumatrensis	Species	Rhinocerotidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9869	Crassostrea gigas	Species	Ostreidae	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	84
Ki	9
TI	1
Inhibition	19
Potency	2
Ratio IC50	2
Ratio	1
Delta Tm	2
Activity	20
EC50	6
AC50	104
Infected	1
ED50	5
IZ	1
HepSE_bilirubinemia	1
HepSE_cholecystitis	1
HepSE_cholelithiasis	1
HepSE_cirrhosis	1
HepSE_hepatic failure	1
HepSE_hepatic necrosis	1
HepSE_hepatomegaly	1
HepSE_jaundice	2
HepSE_liver fatty	1
HepSE_liver function tests abnormal	1
HepSE_Combined Scores	1
TC50	1
HepSE_liver disease	1
LED	2
HepSE_elevated liver function tests	1
HepSE_hepatitis	1
MED	1
Fg	1
F_fraction	1
Fa	1
FC	1

Activity Type	# Activity
Individual protein	156
Cell line	10
Macromolecule	1
Single protein	12
Organism	63
Unchecked	1
Others	20
Phenotype	15
Non-molecular	2

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1495	Individual protein	Geranylgeranyl pyrophosphate synthetase	Homo sapiens	IC50	=	350000.0	nM	PMID[12014956]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	IC50	=	10.0	nM	PMID[21780776]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	IC50	=	170.0	nM	PMID[14613320]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	Ki	=	16.0	nM	PMID[14613320]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	IC50	=	169.82	nM	PMID[14613320]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	IC50	=	452.9	nM	PMID[18327899]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	Ki	=	82.2	nM	PMID[18327899]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	IC50	=	5.7	nM	PMID[18434151]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	Ki	=	0.36	nM	PMID[18327899]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	Inhibition	=	57.0	%	PMID[18590315]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	IC50	=	300.0	nM	PMID[20801032]
NPT1495	Individual protein	Geranylgeranyl pyrophosphate synthetase	Homo sapiens	Ki	=	8300000.0	nM	PMID[20457823]
NPT1495	Individual protein	Geranylgeranyl pyrophosphate synthetase	Homo sapiens	IC50	=	300000000.0	nM	PMID[20457823]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	IC50	=	11.0	nM	PMID[25630225]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	Inhibition	>	80.0	%	PMID[22390415]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	IC50	=	860.0	nM	PMID[22390415]
NPT1495	Individual protein	Geranylgeranyl pyrophosphate synthetase	Homo sapiens	IC50	>	100000.0	nM	PMID[22390415]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	Ratio IC50	=	78.0	n.a.	PMID[22390415]
NPT1495	Individual protein	Geranylgeranyl pyrophosphate synthetase	Homo sapiens	Inhibition	<	50.0	%	PMID[22884353]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	Ratio IC50	<=	2.0	n.a.	PMID[23998921]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	IC50	=	5.2	nM	PMID[23998921]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	Ratio	=	0.004	n.a.	PMID[24911527]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	IC50	=	6.0	nM	PMID[25935643]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	Delta Tm	=	22.0	degrees C	PMID[24911527]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	Delta Tm	=	30.0	degrees C	PMID[24911527]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	IC50	=	0.36	nM	PMID[25815158]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	IC50	=	82.0	nM	PMID[25815158]
NPT1495	Individual protein	Geranylgeranyl pyrophosphate synthetase	Homo sapiens	Inhibition	=	17.0	%	PMID[30216851]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	Inhibition	=	93.5	%	PMID[30216851]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	IC50	=	70.0	nM	PMID[30216851]
NPT246	Individual protein	Dopamine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT292	Individual protein	Serotonin 2c (5-HT2c) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT303	Individual protein	Vasopressin V1a receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1814	Individual protein	Glucagon receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT223	Individual protein	Alpha-2b adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT299	Individual protein	Androgen Receptor	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT248	Individual protein	Estrogen receptor beta	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1407	Individual protein	GABA-B receptor 1	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT217	Individual protein	Adenosine A2a receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT297	Individual protein	Neurokinin 1 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT264	Individual protein	Muscarinic acetylcholine receptor M3	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1410	Individual protein	GABA receptor alpha-1 subunit	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT216	Individual protein	Adenosine A1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT239	Individual protein	Cholecystokinin A receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT227	Individual protein	Beta-3 adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT243	Individual protein	Dopamine D2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT2769	Individual protein	Thromboxane A2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT230	Individual protein	Bradykinin B2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1647	Individual protein	Vasopressin V2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT252	Individual protein	Histamine H2 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT259	Individual protein	Melanocortin receptor 4	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1785	Individual protein	Serotonin 7 (5-HT7) receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT1384	Individual protein	Farnesyl diphosphate synthase	Homo sapiens	IC50	=	3.9	nM	PMID[34236862]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT244	Individual protein	Dopamine D3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT245	Individual protein	Dopamine D4 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT251	Individual protein	Histamine H1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT295	Individual protein	Serotonin transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2879	Individual protein	Equilibrative nucleoside transporter 1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT267	Individual protein	Neuropeptide Y receptor type 1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT247	Individual protein	Endothelin receptor ET-A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2719	Individual protein	Voltage-gated L-type calcium channel alpha-1C subunit	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT1163	Individual protein	Glutamate (NMDA) receptor subunit zeta 1	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT294	Individual protein	Serotonin 6 (5-HT6) receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT2856	Individual protein	Sodium channel protein type V alpha subunit	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1464	Individual protein	Phosphodiesterase 4D	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT224	Individual protein	Alpha-2c adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT5935	Individual protein	Farnesyl diphosphate synthase	Trypanosoma cruzi	IC50	=	27.0	nM	PMID[23318904]
NPT30134	Single protein	Gastric inhibitory polypeptide receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT987	Individual protein	Histamine H3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT5301	Individual protein	Motilin receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT5318	Individual protein	Corticotropin releasing factor receptor 1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT5931	Individual protein	Farnesyl pyrophosphate synthase	Leishmania donovani	IC50	=	170.0	nM	PMID[16392806]
NPT5931	Individual protein	Farnesyl pyrophosphate synthase	Leishmania donovani	Ki	=	17.0	nM	PMID[15828834]
NPT5931	Individual protein	Farnesyl pyrophosphate synthase	Leishmania donovani	IC50	=	169.82	nM	PMID[16392806]
NPT5937	Individual protein	4-hydroxy-3-methylbut-2-enyl diphosphate reductase	Aquifex aeolicus (strain VF5)	IC50	>	1000000.0	nM	PMID[20426416]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-4.82	%	DOI[10.6019/CHEMBL4495564]
NPT26693	Single protein	Butyrophilin subfamily 3 member A1	Homo sapiens	EC50	=	80.0	nM	PMID[32930595]
NPT3952	Individual protein	Endothelin receptor ET-B	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT4358	Individual protein	Type-1 angiotensin II receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT3735	Individual protein	Neurotensin receptor 1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT77	Individual protein	Transthyretin	Homo sapiens	Activity	=	5.7	%	PMID[34547896]
NPT77	Individual protein	Transthyretin	Homo sapiens	Activity	=	62.0	%	PMID[34547896]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-20.04	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT77	Individual protein	Transthyretin	Homo sapiens	Activity	=	11.0	%	PMID[34547896]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-5.96	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT77	Individual protein	Transthyretin	Homo sapiens	Activity	=	94.0	%	PMID[34547896]
NPT29430	Single protein	Neuronal acetylcholine receptor protein alpha-4 subunit	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT98	Individual protein	HERG	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT4729	Individual protein	Cholecystokinin B receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT5936	Individual protein	Farnesyl diphosphate synthase	Toxoplasma gondii	IC50	=	74.0	nM	PMID[24300918]
NPT23182	Macromolecule	Hydroxyapatite	Homo sapiens	Activity	=	87.0	%	PMID[30216851]
NPT27367	Single protein	Farnesyl pyrophosphate synthase	Leishmania major	Ki	=	16.0	nM	PMID[32979487]
NPT28448	Single protein	Corticotropin releasing factor receptor 2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT28814	Single protein	Ghrelin receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT92	Individual protein	Serotonin 1a (5-HT1a) receptor	Homo sapiens	AC50	>	10000.0	nM	PMID[37468498]
NPT5975	Individual protein	Cyclooxygenase-1	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT28787	Single protein	Voltage-gated N-type calcium channel alpha-1B subunit	Rattus norvegicus	AC50	>	10000.0	nM	PMID[37468498]
NPT92	Individual protein	Serotonin 1a (5-HT1a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT6127	Individual protein	Bradykinin B1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT5104	Individual protein	Phosphodiesterase 3A	Homo sapiens	AC50	=	7141.4	nM	PMID[37468498]
NPT20859	Single protein	Neuropeptide Y receptor type 2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT5932	Individual protein	Vacuolar-type proton translocating pyrophosphatase 1	Trypanosoma brucei	IC50	=	656700.0	nM	PMID[16162013]
NPT5932	Individual protein	Vacuolar-type proton translocating pyrophosphatase 1	Trypanosoma brucei	TI	=	0.4	n.a.	PMID[16162013]
NPT5933	Individual protein	Hexokinase	Trypanosoma cruzi	IC50	>=	300000.0	nM	PMID[16392806]
NPT5933	Individual protein	Hexokinase	Trypanosoma cruzi	IC50	=	301995.17	nM	PMID[16392806]
NPT5	Individual protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	17782.8	nM	PubChem BioAssay data set
NPT23196	Single protein	2-amino-3-carboxymuconate-6-semialdehyde decarboxylase	Homo sapiens	Activity	=	17.4	%	PMID[33369426]
NPT23196	Single protein	2-amino-3-carboxymuconate-6-semialdehyde decarboxylase	Homo sapiens	Activity	=	82.7	%	PMID[33369426]
NPT425	Individual protein	Serotonin 3a (5-HT3a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT543	Individual protein	Pregnane X receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT30151	Single protein	Melanocortin receptor 3	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT189	Cell line	Vero	Chlorocebus aethiops	Infected	=	0.0	%	PMID[11300872]
NPT859	Cell line	HFF	Homo sapiens	IC50	=	2400.0	nM	PMID[15857119]
NPT91	Cell line	KB	Homo sapiens	ED50	=	255.0	uM	PMID[16162013]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	35700.0	nM	PMID[16970405]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	43700.0	nM	PMID[16970405]
NPT395	Cell line	SF-268	Homo sapiens	IC50	=	23300.0	nM	PMID[16970405]
NPT5934	Cell line	13762	Rattus norvegicus	IC50	>	40000.0	nM	PMID[16970405]
NPT389	Cell line	RPMI-8226	Homo sapiens	EC50	=	13000.0	nM	PMID[23998921]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	248000.0	nM	PMID[33132173]
NPT65	Cell line	HepG2	Homo sapiens	TC50	=	13.0	mM	PMID[20457823]
NPT844	Organism	Trypanosoma brucei rhodesiense	Trypanosoma brucei rhodesiense	IC50	=	8600.0	nM	PMID[12086478]
NPT844	Organism	Trypanosoma brucei rhodesiense	Trypanosoma brucei rhodesiense	IC50	=	8511.38	nM	PMID[12086478]
NPT844	Organism	Trypanosoma brucei rhodesiense	Trypanosoma brucei rhodesiense	Inhibition	=	100.0	%	PMID[12086478]
NPT844	Organism	Trypanosoma brucei rhodesiense	Trypanosoma brucei rhodesiense	Inhibition	=	86.49	%	PMID[12086478]
NPT844	Organism	Trypanosoma brucei rhodesiense	Trypanosoma brucei rhodesiense	Inhibition	=	23.49	%	PMID[12086478]
NPT844	Organism	Trypanosoma brucei rhodesiense	Trypanosoma brucei rhodesiense	Inhibition	=	19.3	%	PMID[12086478]
NPT844	Organism	Trypanosoma brucei rhodesiense	Trypanosoma brucei rhodesiense	Inhibition	=	0.0	%	PMID[12086478]
NPT844	Organism	Trypanosoma brucei rhodesiense	Trypanosoma brucei rhodesiense	IC50	=	4120.0	nM	PMID[12086478]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	123000.0	nM	PMID[20185316]
NPT992	Organism	Entamoeba histolytica	Entamoeba histolytica	IC50	=	73500.0	nM	PMID[14695831]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	130000.0	nM	PMID[19053772]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	125892.54	nM	PMID[19053772]
NPT992	Organism	Entamoeba histolytica	Entamoeba histolytica	IC50	=	74000.0	nM	PMID[20185316]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1200.0	nM	PMID[20457823]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1400.0	nM	PMID[20457823]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	16944.1	nM	PubChem BioAssay data set
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.02	%	DOI[10.6019/CHEMBL4495565]
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	=	440.0	nM	PMID[34894691]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	123000.0	nM	PMID[11300872]
NPT633	Organism	Leishmania donovani	Leishmania donovani	IC50	=	2300.0	nM	PMID[11300872]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Inhibition	=	100.0	%	PMID[11300872]
NPT5128	Organism	Dictyostelium discoideum	Dictyostelium discoideum	IC50	=	13000.0	nM	PMID[18590315]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	300000.0	nM	PMID[11277521]
NPT5128	Organism	Dictyostelium discoideum	Dictyostelium discoideum	IC50	=	3000.0	nM	PMID[16392806]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	10000.0	nM	PMID[22390415]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	10600.0	nM	PMID[22390415]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	ED50	=	55.0	uM	PMID[23318904]
NPT1018	Organism	Trypanosoma brucei	Trypanosoma brucei	IC50	=	8600.0	nM	PMID[11300872]
NPT19	Organism	Escherichia coli	Escherichia coli	IZ	=	0.0	mm	PMID[17149863]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	IC50	=	16000.0	nM	PMID[20457823]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	0.5	day	PMID[20457823]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	1.0	day	PMID[20457823]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	6.0	day	PMID[20457823]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	4.0	day	PMID[20457823]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	2.5	day	PMID[20457823]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	2.0	day	PMID[20457823]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	0.09	%	PMID[20457823]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	8.0	day	PMID[20457823]
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	3.0	day	PMID[20457823]
NPT2	Others	Unspecified	n.a.	IC50	=	6900.0	nM	PMID[14711309]
NPT2	Others	Unspecified	n.a.	IC50	=	6918.31	nM	PMID[14711309]
NPT2	Others	Unspecified	n.a.	IC50	=	6200.0	nM	PMID[14711309]
NPT2	Others	Unspecified	n.a.	IC50	=	6165.95	nM	PMID[14711309]
NPT486	Organism	Toxoplasma gondii	Toxoplasma gondii	IC50	=	490.0	nM	PMID[11300872]
NPT2	Others	Unspecified	n.a.	IC50	>	3000000.0	nM	PMID[14695831]
NPT2	Others	Unspecified	n.a.	EC50	=	5000.0	nM	PMID[15828834]
NPT2	Others	Unspecified	n.a.	IC50	=	660000.0	nM	PMID[17535895]
NPT2	Others	Unspecified	n.a.	IC50	=	90.0	nM	PMID[17535895]
NPT2	Others	Unspecified	n.a.	IC50	=	38.0	nM	PMID[17535895]
NPT2	Others	Unspecified	n.a.	IC50	=	590.0	nM	PMID[19053772]
NPT2	Others	Unspecified	n.a.	IC50	=	630.96	nM	PMID[19053772]
NPT2	Others	Unspecified	n.a.	Ki	=	24000.0	nM	PMID[20457823]
NPT2	Others	Unspecified	n.a.	Ki	=	48000.0	nM	PMID[20457823]
NPT2	Others	Unspecified	n.a.	Ki	=	13000.0	nM	PMID[20457823]
NPT2	Others	Unspecified	n.a.	IC50	=	1100000.0	nM	PMID[20457823]
NPT2	Others	Unspecified	n.a.	IC50	=	1700000.0	nM	PMID[20457823]
NPT2	Others	Unspecified	n.a.	IC50	=	110000.0	nM	PMID[20457823]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_bilirubinemia	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_cholecystitis	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_cholelithiasis	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_cirrhosis	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_hepatic failure	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_hepatic necrosis	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_hepatomegaly	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_jaundice	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_liver fatty	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_liver function tests abnormal	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_Combined Scores	=	0.0	n.a.	PMID[22194678]
NPT2	Others	Unspecified	n.a.	IC50	>	1000000.0	nM	PMID[23266123]
NPT486	Organism	Toxoplasma gondii	Toxoplasma gondii	ED50	=	2.4	uM	PMID[24300918]
NPT2	Others	Unspecified	n.a.	IC50	=	27.0	nM	PMID[24300918]
NPT2	Others	Unspecified	n.a.	IC50	=	300.0	nM	PMID[25815158]
NPT486	Organism	Toxoplasma gondii	Toxoplasma gondii	EC50	=	2400.0	nM	PMID[34894691]
NPT20632	Organism	Chikungunya virus	Chikungunya virus	Activity	=	86.7	%	PMID[36940609]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_liver disease	=	0.0	n.a.	PMID[22194678]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	IC50	=	300.0	nM	PMID[15828834]
NPT605	Organism	Homo sapiens	Homo sapiens	Fg	=	1.01	n.a.	PMID[20070106]
NPT605	Organism	Homo sapiens	Homo sapiens	F_fraction	=	0.62	n.a.	PMID[20070106]
NPT605	Organism	Homo sapiens	Homo sapiens	Fa	=	0.62	n.a.	PMID[20070106]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LED	=	0.0003	mgP kg-1	PMID[18327899]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LED	=	0.0003	mg kg-1	PMID[18327899]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	48.0	%	PMID[17870210]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	44.0	%	PMID[17870210]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_elevated liver function tests	=	0.0	n.a.	PMID[22194678]
NPT20596	Phenotype	Hepatotoxicity	n.a.	HepSE_hepatitis	=	0.0	n.a.	PMID[22194678]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MED	=	0.0003	mg kg-1	PMID[21780776]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	FC	=	2000.0	n.a.	PMID[33522236]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
Homo sapiens	Plasma	Fu	=	0.76	n.a.	PMID[20070106]
Homo sapiens	n.a.	Fu	=	0.76	n.a.	PMID[18426954]

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

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 NPC315320 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	21801
0.1-0.2	27251
0.2-0.3	764
0.3-0.4	32
0.4-0.5	8
0.5-0.6	1
0.6-0.7	0
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.5484	Remote Similarity	NPC27802

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC315320 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	2457
0.1-0.2	6354
0.2-0.3	305
0.3-0.4	28
0.4-0.5	3
0.5-0.6	0
0.6-0.7	0
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD9207	Phase 4
0.7429	Intermediate Similarity	NPD9206	Approved

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