NPASS Compound

Natural Product: NPC330588

Natural Product ID	NPC330588
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	FPPNZSSZRUTDAP-UWFZAAFLSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	20824
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000264] Organic acids and derivatives [CHEMONTID:0000265] Carboxylic acids and derivatives [CHEMONTID:0000013] Amino acids, peptides, and analogues [CHEMONTID:0000348] Peptides [CHEMONTID:0004830] Dipeptides

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 46 0 0 0 0 0 0 0 0999 V2000 -3.5655 1.4702 1.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7897 0.2886 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2376 -0.1567 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3133 0.6333 -0.7545 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1033 -0.0133 -1.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3537 0.0984 -1.9171 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4822 -0.7889 -2.7723 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 0.2558 -0.8865 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5493 0.3456 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 1.1484 -1.7174 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 -0.9195 -0.4573 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8009 -1.1321 -0.5517 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6816 -1.0946 1.0559 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -0.8916 0.8383 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 -0.9358 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5463 -1.0213 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 0.1633 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 0.3923 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0512 1.4848 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1802 2.3780 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 2.1263 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 1.0385 -1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3166 -2.2780 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5578 -2.2245 0.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 -3.5080 0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 -0.9004 2.3645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7403 2.1137 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3423 1.1070 2.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4933 2.0841 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -0.3448 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3867 -1.0890 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8451 0.6932 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4102 1.7646 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0065 -1.2528 -3.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1774 -1.6529 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 -1.8887 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0987 -0.9894 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1526 -0.2976 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6460 1.6508 2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8508 3.2417 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4772 2.7962 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9820 0.8447 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 -4.3664 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 -0.3731 3.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 4 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 16 23 1 0 23 24 2 0 23 25 1 0 15 26 1 0 13 2 1 0 22 17 1 0 12 8 1 0 1 27 1 0 1 28 1 0 1 29 1 0 3 30 1 0 3 31 1 0 3 32 1 0 4 33 1 6 7 34 1 0 11 35 1 6 12 36 1 6 16 37 1 0 18 38 1 0 19 39 1 0 20 40 1 0 21 41 1 0 22 42 1 0 25 43 1 0 26 44 1 0 M END

Standard InCHIKey	FPPNZSSZRUTDAP-UWFZAAFLSA-N
Standard InCHI	InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1
SMILES	CC1(C)[C@H](C(=O)O)N2C(=O)[C@H]([C@H]2S1)N=C(C(c1ccccc1)C(=O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	378.09	Volume:	351.708 ? Van der Waals volume.
Dense:	1.075	LogP:	1.38 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.408 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-1.712 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	5.0	Rigid Bonds:	18.0
TPSA:	127.5 ? Topological Polar Surface Area.	H-Bond Acceptor:	8.0
H-Bond Donor:	3.0	Rings:	3.0
Heavy Atoms:	9.0

MedChem Properties

QED Drug-Likeness Score:	0.401	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	4.066	Fsp³:	0.412
MCE-18:	73.333 ? 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:	0.076	Fluc inhibitor:	0.002 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.478 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.049 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.341	Promiscuous compounds:	0.037

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.104	MDCK Permeability:	-4.926
Pgp-inhibitor:	0.0	Pgp-substrate:	0.011
PAMPA:	0.998 ? 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):	0.146
20% Bioavailability (F20%):	0.074	30% Bioavailability (F30%):	0.482
50% Bioavailability (F50%):	0.976

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.007	MRP1:	0.455
Plasma Protein Binding (PPB):	49.385%	Volume Distribution (VD):	-0.704
Fu:	48.862% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.987
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.001
BSEP inhibitor:	0.014

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.996	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.005	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.007	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.0
HLM stability:	0.008 ? 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):

1.031

Half-life (T1/2):

1.288

ADMET: Toxicity

hERG Blockers:	0.002	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.997	Drug-induced Liver Injury (DILI):	1.0
AMES Toxicity:	0.086	Rat Oral Acute Toxicity:	0.006
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.025	Eye Corrosion:	0.007
Eye Irritation:	0.992	Respiratory Toxicity:	0.003
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.78
Hematotoxicity:	0.763	Drug-induced Nephrotoxicity:	0.991
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.005
A549 Cytotoxicity:	0.0	Hek293 Cytotoxicity:	0.001
BCF:	0.171 ? 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:	2.839 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.318 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.478 ? 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
NPO40573	Chryseobacterium indologenes 597	Strain	n.a.	Bacteria	n.a.	n.a.	n.a.	PMID[19651915]
NPO40211	Burkholderia pseudomallei 1026b	Strain	Burkholderiaceae	Bacteria	Stems	n.a.	n.a.	PMID[20498323]

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
Activity	4
Ki	1
Inhibition	1
AC50	74
MIC	239
MBC	1
Ratio	5
MIC50	7
MIC90	2
IZ	2
IC50	2
CC50	1

Activity Type	# Activity
Individual protein	72
Single protein	4
Organism	257
Non-molecular	1
Others	2
Protein complex	2
Cell line	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT216	Individual protein	Adenosine A1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT246	Individual protein	Dopamine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT230	Individual protein	Bradykinin B2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT299	Individual protein	Androgen Receptor	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT224	Individual protein	Alpha-2c adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT303	Individual protein	Vasopressin V1a receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1464	Individual protein	Phosphodiesterase 4D	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT239	Individual protein	Cholecystokinin A receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT223	Individual protein	Alpha-2b adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1410	Individual protein	GABA receptor alpha-1 subunit	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT1163	Individual protein	Glutamate (NMDA) receptor subunit zeta 1	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT292	Individual protein	Serotonin 2c (5-HT2c) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT295	Individual protein	Serotonin transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT251	Individual protein	Histamine H1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT217	Individual protein	Adenosine A2a receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT249	Individual protein	Glucocorticoid 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]
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT252	Individual protein	Histamine H2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT247	Individual protein	Endothelin receptor ET-A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT244	Individual protein	Dopamine D3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT243	Individual protein	Dopamine D2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT264	Individual protein	Muscarinic acetylcholine receptor M3	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1647	Individual protein	Vasopressin V2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT666	Individual protein	Solute carrier family 22 member 6	Rattus norvegicus	Ki	=	500000.0	nM	PMID[10411577]
NPT669	Individual protein	Solute carrier family 22 member 8	Homo sapiens	Inhibition	=	70.0	%	PMID[23344796]
NPT5301	Individual protein	Motilin receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT713	Individual protein	Bile salt export pump	Homo sapiens	AC50	=	210000.3	nM	PMID[37468498]
NPT987	Individual protein	Histamine H3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT29430	Single protein	Neuronal acetylcholine receptor protein alpha-4 subunit	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT99	Individual protein	Peroxisome proliferator-activated receptor gamma	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT4729	Individual protein	Cholecystokinin B receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT98	Individual protein	HERG	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT4358	Individual protein	Type-1 angiotensin II receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT5576	Individual protein	Beta-lactamase SCO-1	Escherichia coli	Activity	=	78.0	n.a.	PMID[17353248]
NPT652	Individual protein	Beta-lactamase TEM	Escherichia coli	Activity	=	15.0	n.a.	PMID[17353248]
NPT92	Individual protein	Serotonin 1a (5-HT1a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT5104	Individual protein	Phosphodiesterase 3A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT5975	Individual protein	Cyclooxygenase-1	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT28814	Single protein	Ghrelin receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT30151	Single protein	Melanocortin receptor 3	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
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]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	0.4	ug.mL-1	PMID[7381838]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	6.2	ug.mL-1	PMID[7381838]
NPT172	Organism	Proteus mirabilis	Proteus mirabilis	MIC	=	0.8	ug.mL-1	PMID[7381838]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	32.0	ug.mL-1	PMID[3701779]
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	>	125.0	ug.mL-1	PMID[3701779]
NPT172	Organism	Proteus mirabilis	Proteus mirabilis	MIC	=	0.5	ug.mL-1	PMID[3701779]
NPT2895	Organism	Providencia stuartii	Providencia stuartii	MIC	=	1.0	ug.mL-1	PMID[3701779]
NPT2895	Organism	Providencia stuartii	Providencia stuartii	MIC	=	8.0	ug.mL-1	PMID[3701779]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	=	8.0	ug.mL-1	PMID[17438056]
NPT1117	Organism	Salmonella enterica subsp. enterica	Salmonella enterica subsp. enterica	MIC	=	10.0	ug.mL-1	PMID[17938183]
NPT1117	Organism	Salmonella enterica subsp. enterica	Salmonella enterica subsp. enterica	MIC	=	8.0	ug.mL-1	PMID[17938183]
NPT2910	Organism	Campylobacter jejuni	Campylobacter jejuni	MIC	=	8.0	ug.mL-1	PMID[19506058]
NPT2910	Organism	Campylobacter jejuni	Campylobacter jejuni	MIC	=	256.0	ug.mL-1	PMID[19506058]
NPT2910	Organism	Campylobacter jejuni	Campylobacter jejuni	MIC	=	16.0	ug.mL-1	PMID[19506058]
NPT2910	Organism	Campylobacter jejuni	Campylobacter jejuni	MIC	=	128.0	ug.mL-1	PMID[19506058]
NPT2910	Organism	Campylobacter jejuni	Campylobacter jejuni	MIC	=	64.0	ug.mL-1	PMID[19506058]
NPT2910	Organism	Campylobacter jejuni	Campylobacter jejuni	MIC	=	32.0	ug.mL-1	PMID[19506058]
NPT2910	Organism	Campylobacter jejuni	Campylobacter jejuni	MIC	<	16.0	ug.mL-1	PMID[19506058]
NPT2910	Organism	Campylobacter jejuni	Campylobacter jejuni	MIC	>	256.0	ug.mL-1	PMID[19506058]
NPT2910	Organism	Campylobacter jejuni	Campylobacter jejuni	MIC50	=	128.0	ug.mL-1	PMID[19506058]
NPT2910	Organism	Campylobacter jejuni	Campylobacter jejuni	MIC90	=	256.0	ug.mL-1	PMID[19506058]
NPT2910	Organism	Campylobacter jejuni	Campylobacter jejuni	MIC	=	1.0	ug.mL-1	PMID[19506058]
NPT2910	Organism	Campylobacter jejuni	Campylobacter jejuni	MIC	=	4.0	ug.mL-1	PMID[19506058]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Ratio	=	4.0	n.a.	PMID[22483632]
NPT1398	Organism	Salmonella paratyphi	Salmonella enterica subsp. enterica serovar Paratyphi A	MIC	=	6.3	ug.mL-1	PMID[411932]
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]
NPT1228	Organism	Streptococcus pyogenes	Streptococcus pyogenes	MIC	=	0.1	ug.mL-1	PMID[7381838]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	6.2	ug.mL-1	PMID[7381838]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	MIC	=	6.2	ug.mL-1	PMID[7381838]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	>	125.0	ug.mL-1	PMID[3701779]
NPT2894	Organism	Providencia rettgeri	Providencia rettgeri	MIC	=	0.5	ug.mL-1	PMID[3701779]
NPT2894	Organism	Providencia rettgeri	Providencia rettgeri	MIC	=	16.0	ug.mL-1	PMID[3701779]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC50	=	200.0	ug.mL-1	PMID[17719779]
NPT1548	Organism	Pseudomonas aeruginosa PAO1	Pseudomonas aeruginosa PAO1	MIC	=	64.0	ug.mL-1	PMID[17438056]
NPT1548	Organism	Pseudomonas aeruginosa PAO1	Pseudomonas aeruginosa PAO1	MIC	=	64.0	ug.mL-1	PMID[19752280]
NPT1548	Organism	Pseudomonas aeruginosa PAO1	Pseudomonas aeruginosa PAO1	MIC	=	32.0	ug.mL-1	PMID[19770278]
NPT1548	Organism	Pseudomonas aeruginosa PAO1	Pseudomonas aeruginosa PAO1	MIC	=	128.0	ug.mL-1	PMID[19770278]
NPT1548	Organism	Pseudomonas aeruginosa PAO1	Pseudomonas aeruginosa PAO1	MIC	>	256.0	ug.mL-1	PMID[19770278]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	IZ	=	36.7	mm	PMID[20643901]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	IZ	=	43.0	mm	PMID[20643901]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	6.3	ug.mL-1	PMID[411932]
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC	=	512.0	ug.mL-1	PMID[28063354]
NPT29392	Protein complex	Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT22224	Cell line	Vero C1008	Chlorocebus sabaeus	CC50	>	20000.0	nM	DOI[10.6019/CHEMBL4651402]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	25.0	ug.mL-1	PMID[7381838]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.4	ug.mL-1	PMID[7381838]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	>	100.0	ug.mL-1	PMID[7381838]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	6.2	ug.mL-1	PMID[7381838]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	0.8	ug.mL-1	PMID[7381838]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.0	ug.mL-1	PMID[3701779]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	125.0	ug.mL-1	PMID[3701779]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	8.0	ug.mL-1	PMID[3701779]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	4.0	ug.mL-1	PMID[3701779]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2.0	ug.mL-1	PMID[3701779]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4.0	ug.mL-1	PMID[3701779]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	32.0	ug.mL-1	PMID[3701779]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	8.0	ug.mL-1	PMID[3701779]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	125.0	ug.mL-1	PMID[3701779]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	63.0	ug.mL-1	PMID[3701779]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	125.0	ug.mL-1	PMID[3701779]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	32.0	ug.mL-1	PMID[3701779]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	125.0	ug.mL-1	PMID[3701779]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	20000.0	nM	PMID[17149863]
NPT19	Organism	Escherichia coli	Escherichia coli	MBC	=	20.0	uM	PMID[17149863]
NPT19	Organism	Escherichia coli	Escherichia coli	Ratio	=	1.0	n.a.	PMID[17149863]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC50	=	200.0	ug.mL-1	PMID[17719779]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC50	=	200.0	ug.mL-1	PMID[17719779]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MIC50	=	200.0	ug.mL-1	PMID[17719779]
NPT766	Organism	Proteus vulgaris	Proteus vulgaris	MIC50	=	200.0	ug.mL-1	PMID[17719779]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	128.0	ug.mL-1	PMID[17353248]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	64.0	ug.mL-1	PMID[17353248]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1.0	ug.mL-1	PMID[17353248]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	32.0	ug.mL-1	PMID[17438056]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	16.0	ug.mL-1	PMID[17438056]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	32.0	ug.mL-1	PMID[17438056]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>=	512.0	ug.mL-1	PMID[17438056]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.0	ug.mL-1	PMID[17438056]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	64.0	ug.mL-1	PMID[17438056]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4.0	ug.mL-1	PMID[17438056]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	2.0	ug.mL-1	PMID[17438056]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	256.0	ug.mL-1	PMID[17438056]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	1024.0	ug.mL-1	PMID[17438056]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	1024.0	ug.mL-1	PMID[17438056]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	16.0	ug.mL-1	PMID[17438056]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.0625	ug.mL-1	PMID[20188576]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	8.0	ug.mL-1	PMID[20194693]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	32.0	ug.mL-1	PMID[20194693]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	64.0	ug.mL-1	PMID[20194693]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	128.0	ug.mL-1	PMID[20194693]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	256.0	ug.mL-1	PMID[20194693]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	512.0	ug.mL-1	PMID[20194693]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	<=	16.0	ug.mL-1	PMID[20194693]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	512.0	ug.mL-1	PMID[20194693]
NPT1521	Organism	Stenotrophomonas maltophilia	Stenotrophomonas maltophilia	MIC	=	1024.0	ug.mL-1	PMID[18086856]
NPT1521	Organism	Stenotrophomonas maltophilia	Stenotrophomonas maltophilia	MIC	=	64.0	ug.mL-1	PMID[18086856]
NPT1521	Organism	Stenotrophomonas maltophilia	Stenotrophomonas maltophilia	Ratio	=	3.4	n.a.	PMID[18086856]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1.0	ug.mL-1	PMID[20211889]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	8.0	ug.mL-1	PMID[20211889]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	2.0	ug.mL-1	PMID[20211889]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4.0	ug.mL-1	PMID[20211889]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	50.0	ug.mL-1	PMID[18676884]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	12.5	ug.mL-1	PMID[18676884]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	200.0	ug.mL-1	PMID[18676884]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	0.78	ug.mL-1	PMID[18676884]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	1.56	ug.mL-1	PMID[18676884]
NPT1521	Organism	Stenotrophomonas maltophilia	Stenotrophomonas maltophilia	MIC	=	1024.0	ug.mL-1	PMID[20385866]
NPT1521	Organism	Stenotrophomonas maltophilia	Stenotrophomonas maltophilia	MIC	=	8.0	ug.mL-1	PMID[20385866]
NPT1521	Organism	Stenotrophomonas maltophilia	Stenotrophomonas maltophilia	MIC	=	2.0	ug.mL-1	PMID[20385866]
NPT1521	Organism	Stenotrophomonas maltophilia	Stenotrophomonas maltophilia	MIC	=	4.0	ug.mL-1	PMID[20385866]
NPT1521	Organism	Stenotrophomonas maltophilia	Stenotrophomonas maltophilia	MIC	=	512.0	ug.mL-1	PMID[20385866]
NPT2907	Organism	Burkholderia pseudomallei	Burkholderia pseudomallei	MIC	=	512.0	ug.mL-1	PMID[20498323]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	2240.0	ug.mL-1	PMID[18285485]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	60.0	ug.mL-1	PMID[18285485]
NPT1521	Organism	Stenotrophomonas maltophilia	Stenotrophomonas maltophilia	MIC	=	1024.0	ug.mL-1	PMID[19414581]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	256.0	ug.mL-1	PMID[19752280]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	256.0	ug.mL-1	PMID[19752280]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	128.0	ug.mL-1	PMID[19770278]
NPT19	Organism	Escherichia coli	Escherichia coli	Ratio	=	1.0	n.a.	PMID[22483632]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1.56	ug.mL-1	PMID[22483632]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	3.1	ug.mL-1	PMID[411932]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	6.3	ug.mL-1	PMID[411932]
NPT3495	Organism	Morganella morganii	Morganella morganii	MIC	=	0.8	ug.mL-1	PMID[411932]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	50.0	ug.mL-1	PMID[411932]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	63.0	ug.mL-1	PMID[411932]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	500.0	ug.mL-1	PMID[411932]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	125.0	ug.mL-1	PMID[411932]
NPT720	Organism	Enterobacter aerogenes	Enterobacter aerogenes	MIC	=	6.2	ug.mL-1	PMID[7381838]
NPT1248	Organism	Serratia marcescens	Serratia marcescens	MIC	=	16.0	ug.mL-1	PMID[3701779]
NPT2	Others	Unspecified	n.a.	Activity	=	146.0	n.a.	PMID[17353248]
NPT2	Others	Unspecified	n.a.	Activity	=	6.3	%	PMID[17470648]
NPT4806	Organism	Campylobacter coli	Campylobacter coli	MIC	=	256.0	ug.mL-1	PMID[19506058]
NPT4806	Organism	Campylobacter coli	Campylobacter coli	MIC	=	32.0	ug.mL-1	PMID[19506058]
NPT4806	Organism	Campylobacter coli	Campylobacter coli	MIC	=	128.0	ug.mL-1	PMID[19506058]
NPT1248	Organism	Serratia marcescens	Serratia marcescens	MIC	=	6.25	ug.mL-1	PMID[19752278]
NPT1248	Organism	Serratia marcescens	Serratia marcescens	MIC	=	3.13	ug.mL-1	PMID[19752278]
NPT4806	Organism	Campylobacter coli	Campylobacter coli	MIC50	=	128.0	ug.mL-1	PMID[19506058]
NPT4806	Organism	Campylobacter coli	Campylobacter coli	MIC90	=	256.0	ug.mL-1	PMID[19506058]
NPT720	Organism	Enterobacter aerogenes	Enterobacter aerogenes	MIC	=	12.5	ug.mL-1	PMID[411932]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

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

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 NPC330588 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	19159
0.1-0.2	29494
0.2-0.3	1180
0.3-0.4	12
0.4-0.5	4
0.5-0.6	3
0.6-0.7	4
0.7-0.8	4
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
0.7414	Intermediate Similarity	NPC468984
0.7069	Intermediate Similarity	NPC90478
0.6885	Remote Similarity	NPC487966
0.6349	Remote Similarity	NPC206980
0.6333	Remote Similarity	NPC485035
0.6333	Remote Similarity	NPC469134
0.5694	Remote Similarity	NPC487965
0.5469	Remote Similarity	NPC117829
0.5385	Remote Similarity	NPC478433

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC330588 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	2241
0.1-0.2	6145
0.2-0.3	659
0.3-0.4	46
0.4-0.5	19
0.5-0.6	22
0.6-0.7	10
0.7-0.8	4
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	NPD2437	Phase 4
0.7414	Intermediate Similarity	NPD2088	Phase 4
0.7069	Intermediate Similarity	NPD2049	Clinical (unspecified phase)
0.7069	Intermediate Similarity	NPD2051	Phase 4
0.7	Intermediate Similarity	NPD2436	Approved
0.6885	Remote Similarity	NPD1646	Phase 4
0.6557	Remote Similarity	NPD2087	Approved
0.6349	Remote Similarity	NPD2097	Approved
0.6349	Remote Similarity	NPD2098	Phase 4
0.6333	Remote Similarity	NPD2047	Approved
0.6333	Remote Similarity	NPD2048	Approved
0.6333	Remote Similarity	NPD2050	Clinical (unspecified phase)
0.6308	Remote Similarity	NPD2022	Phase 2
0.623	Remote Similarity	NPD2515	Phase 4
0.6032	Remote Similarity	NPD2053	Phase 4
0.5942	Remote Similarity	NPD5485	Phase 4
0.5938	Remote Similarity	NPD3007	Phase 4
0.5775	Remote Similarity	NPD2046	Approved
0.5775	Remote Similarity	NPD21	Approved
0.5741	Remote Similarity	NPD9578	Clinical (unspecified phase)
0.5738	Remote Similarity	NPD1784	Phase 4
0.5694	Remote Similarity	NPD4567	Phase 4
0.5694	Remote Similarity	NPD5614	Phase 4
0.5541	Remote Similarity	NPD2045	Approved
0.5541	Remote Similarity	NPD3988	Phase 4
0.5395	Remote Similarity	NPD22	Approved
0.5385	Remote Similarity	NPD2513	Approved
0.5385	Remote Similarity	NPD2517	Phase 4
0.5352	Remote Similarity	NPD5484	Approved
0.5333	Remote Similarity	NPD4566	Approved
0.5333	Remote Similarity	NPD5613	Approved
0.5303	Remote Similarity	NPD1645	Phase 1
0.5303	Remote Similarity	NPD2052	Approved
0.5231	Remote Similarity	NPD2516	Approved
0.5147	Remote Similarity	NPD2147	Phase 2
0.5132	Remote Similarity	NPD3987	Approved
0.5125	Remote Similarity	NPD6505	Phase 4

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