NPASS Compound

Structure

NPC488041 OpenBabel06302215112D 37 38 0 0 1 0 0 0 0 0999 V2000 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 3 4 2 3 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 1 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 2 3 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 25 26 2 3 0 0 0 26 27 1 0 0 0 0 26 37 1 0 0 0 0 27 28 1 0 0 0 0 27 36 1 1 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	513.26
Volume:	522.5
LogP:	-0.312
LogD:	-0.216
LogS:	-1.778
# Rotatable Bonds:	17
TPSA:	174.09
# H-Bond Aceptor:	11
# H-Bond Donor:	7
# Rings:	2
# Heavy Atoms:	11

MedChem Properties

QED Drug-Likeness Score:	0.2
Synthetic Accessibility Score:	3.373
Fsp3:	0.385
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.645
MDCK Permeability:	1.4150199604046065e-05
Pgp-inhibitor:	0.001
Pgp-substrate:	0.524
Human Intestinal Absorption (HIA):	0.935
20% Bioavailability (F20%):	0.725
30% Bioavailability (F30%):	0.468

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.22
Plasma Protein Binding (PPB):	26.699481964111328%
Volume Distribution (VD):	0.416
Pgp-substrate:	64.49635314941406%

ADMET: Metabolism

CYP1A2-inhibitor:	0.003
CYP1A2-substrate:	0.027
CYP2C19-inhibitor:	0.053
CYP2C19-substrate:	0.055
CYP2C9-inhibitor:	0.044
CYP2C9-substrate:	0.061
CYP2D6-inhibitor:	0.008
CYP2D6-substrate:	0.163
CYP3A4-inhibitor:	0.302
CYP3A4-substrate:	0.057

ADMET: Excretion

Clearance (CL):	2.658
Half-life (T1/2):	0.838

ADMET: Toxicity

hERG Blockers:	0.071
Human Hepatotoxicity (H-HT):	0.145
Drug-inuced Liver Injury (DILI):	0.022
AMES Toxicity:	0.01
Rat Oral Acute Toxicity:	0.223
Maximum Recommended Daily Dose:	0.013
Skin Sensitization:	0.063
Carcinogencity:	0.003
Eye Corrosion:	0.003
Eye Irritation:	0.007
Respiratory Toxicity:	0.021

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC488041

Natural Product ID:	NPC488041
*Common Name:**	HPZJMUBDEAMBFI-WTNAPCKOSA-N
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	HPZJMUBDEAMBFI-WTNAPCKOSA-N
Standard InCHI:	InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
SMILES:	C[C@H](C(=NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=NCCO)O)O)N=C([C@H](Cc1ccc(cc1)O)N)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	5462471
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:0004831] Oligopeptides

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO11351	Stephania japonica	Species	Menispermaceae	Eukaryota	Aerial parts	n.a.	n.a.	PMID[20426456]
NPO11351	Stephania japonica	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9392886]
NPO11351	Stephania japonica	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11351	Stephania japonica	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11351	Stephania japonica	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11351	Stephania japonica	Species	Menispermaceae	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	NP ID	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
EC50	96
ED50	9
IC50	47
Kd	6
Ki	89
Others	38

Activity Type	# Activity
Individual Protein	245
NON-MOLECULAR	1
Organism	16
Others	19
Protein Family	3
SINGLE PROTEIN	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1074	Individual Protein	Mu opioid receptor	Cavia porcellus	ED50	=	592.0	nM	PMID[11300879]
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	ED50	=	1850.0	nM	PMID[11300879]
NPT1075	Individual Protein	Kappa opioid receptor	Cavia porcellus	ED50	=	509.0	nM	PMID[11300879]
NPT5728	Individual Protein	Adenylate cyclase type II	Rattus norvegicus	Inhibition	=	58.0	%	PMID[11000010]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	14.0	nM	PMID[9651168]
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[9651168]
NPT272	Individual Protein	Kappa opioid receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[9651168]
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	Ki	=	300.0	nM	PMID[12672258]
NPT272	Individual Protein	Kappa opioid receptor	Homo sapiens	Ki	=	305.0	nM	PMID[12672258]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	0.5	nM	PMID[12672258]
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	EC50	>	10000.0	nM	PMID[12672258]
NPT272	Individual Protein	Kappa opioid receptor	Homo sapiens	EC50	=	4365.0	nM	PMID[12672258]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	13.7	nM	PMID[12672258]
NPT3600	Individual Protein	Delta opioid receptor	Rattus norvegicus	Ki	=	469.0	nM	PMID[14998329]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Ki	=	6.1	nM	PMID[14998329]
NPT1075	Individual Protein	Kappa opioid receptor	Cavia porcellus	Ki	=	5820.0	nM	PMID[14998329]
NPT1074	Individual Protein	Mu opioid receptor	Cavia porcellus	EC50	=	414.0	n.a.	PMID[14998329]
NPT1074	Individual Protein	Mu opioid receptor	Cavia porcellus	IC50	=	11.5	nM	PMID[2828622]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Ki	=	3.9	nM	PMID[2828622]
NPT3600	Individual Protein	Delta opioid receptor	Rattus norvegicus	Ki	=	700.0	nM	PMID[2828622]
NPT1074	Individual Protein	Mu opioid receptor	Cavia porcellus	Kd	=	592.0	nM	PMID[10571174]
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	Kd	=	1850.0	nM	PMID[10571174]
NPT1075	Individual Protein	Kappa opioid receptor	Cavia porcellus	Kd	=	509.0	nM	PMID[10571174]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Ki	=	0.66	nM	PMID[1849997]
NPT3600	Individual Protein	Delta opioid receptor	Rattus norvegicus	Ki	=	180.4	nM	PMID[1849997]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Ki	=	1.64	nM	PMID[11133084]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	IC50	=	9.89	nM	PMID[11133084]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	IC50	=	3.5	nM	PMID[10543877]
NPT6047	Individual Protein	Neurokinin 1 receptor	Rattus norvegicus	IC50	>	1000.0	nM	PMID[10543877]
NPT1074	Individual Protein	Mu opioid receptor	Cavia porcellus	Ki	=	0.99	nM	PMID[9873602]
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	Ki	=	567.0	nM	PMID[9873602]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	IC50	=	1.6	nM	PMID[11906279]
NPT1074	Individual Protein	Mu opioid receptor	Cavia porcellus	Kd	=	592.0	nM	PMID[10612597]
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	Kd	=	1850.0	nM	PMID[10612597]
NPT1075	Individual Protein	Kappa opioid receptor	Cavia porcellus	Kd	=	509.0	nM	PMID[10612597]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	IC50	=	3.0	nM	PMID[9873480]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Ki	=	1.22	nM	PMID[2537427]
NPT3600	Individual Protein	Delta opioid receptor	Rattus norvegicus	Ki	=	1280.0	nM	PMID[2537427]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	0.53	nM	PMID[12699761]
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	Ki	=	290.0	nM	PMID[12699761]
NPT272	Individual Protein	Kappa opioid receptor	Homo sapiens	Ki	>	1000.0	nM	PMID[12699761]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Ki	=	3.9	nM	PMID[1714957]
NPT3600	Individual Protein	Delta opioid receptor	Rattus norvegicus	Ki	=	629.0	nM	PMID[1714957]
NPT3600	Individual Protein	Delta opioid receptor	Rattus norvegicus	Ratio	=	161.0	n.a.	PMID[1714957]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Ki	=	0.53	nM	PMID[10866377]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Ki	=	1.6	nM	PMID[12036366]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	IC50	=	9.9	nM	PMID[12036366]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Ki	=	4.0	nM	PMID[8064796]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	36.7	nM	PMID[15380196]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	202.0	nM	PMID[15380196]
NPT272	Individual Protein	Kappa opioid receptor	Homo sapiens	Ki	>	2000.0	nM	PMID[15380196]
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	Ki	>	2000.0	nM	PMID[15380196]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Ki	=	1.6	nM	PMID[15456262]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	IC50	=	9.9	nM	PMID[15456262]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	110.0	nM	PMID[16392810]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	36.31	nM	PMID[16509592]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	37.0	nM	PMID[16509592]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	36.31	nM	PMID[16686530]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	37.0	nM	PMID[16686530]
NPT5343	Individual Protein	Nociceptin receptor	Cavia porcellus	Ki	=	26.9	nM	PMID[16777416]
NPT1075	Individual Protein	Kappa opioid receptor	Cavia porcellus	Ki	=	1841.0	nM	PMID[16777416]
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	Ki	=	127.0	nM	PMID[16777416]
NPT1074	Individual Protein	Mu opioid receptor	Cavia porcellus	Ki	=	1.1	nM	PMID[16777416]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	55.0	nM	PMID[16942039]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	110.0	nM	PMID[17407276]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	36.31	nM	PMID[17516639]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	37.0	nM	PMID[17516639]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	110.0	nM	PMID[17276685]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	ED50	=	42.0	nM	PMID[17625813]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	IC50	=	1.13	nM	PMID[17395470]
NPT3600	Individual Protein	Delta opioid receptor	Rattus norvegicus	IC50	=	727.0	nM	PMID[17395470]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	110.0	nM	PMID[17433695]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	3.715	nM	PMID[17490886]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	55.0	nM	PMID[17935988]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Ki	=	0.0024	nM	PMID[18062664]
NPT1168	Individual Protein	Mu opioid receptor	Mus musculus	IC50	=	75.55	nM	PMID[18062664]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	37.0	nM	PMID[18266313]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	1.0	nM	PMID[17616524]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	40.0	nM	PMID[18380425]
NPT232	Individual Protein	Cannabinoid CB1 receptor	Homo sapiens	Activity	=	0.68	n.a.	PMID[18077343]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	6.7	nM	PMID[19113864]
NPT4729	Individual Protein	Cholecystokinin B receptor	Homo sapiens	Ki	=	11.0	nM	PMID[19113864]
NPT4729	Individual Protein	Cholecystokinin B receptor	Homo sapiens	EC50	=	2.66	nM	PMID[19113864]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	55.0	nM	PMID[19027293]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	55.0	nM	PMID[18417347]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	37.0	nM	PMID[18821747]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	0.44	nM	PMID[18983139]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	45.06	nM	PMID[19199782]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	IC50	=	1.1	nM	PMID[18983139]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	55.0	nM	PMID[19282177]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	45.1	nM	PMID[19217280]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Activity	=	366.0	%	PMID[19217280]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	145.0	nM	PMID[18572932]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	1.7	nM	PMID[18637671]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	IC50	=	2.5	nM	PMID[18588282]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	55.0	nM	PMID[19091564]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	37.0	nM	PMID[20560643]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	36.31	nM	PMID[20560643]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	ED50	=	42.0	nM	PMID[19627147]
NPT216	Individual Protein	Adenosine A1 receptor	Homo sapiens	Ki	>	100000.0	nM	PMID[19836950]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	3.8	nM	PMID[19836950]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	ED50	=	42.0	nM	PMID[20055417]
NPT272	Individual Protein	Kappa opioid receptor	Homo sapiens	ED50	=	8940.0	nM	PMID[20055417]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	IC50	=	36.31	nM	PMID[19762245]
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	IC50	=	1.445	nM	PMID[19762245]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	36.31	nM	PMID[19762245]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Ki	=	16.0	nM	PMID[19762245]
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	Ki	=	0.66	nM	PMID[19762245]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	37.0	nM	PMID[19762245]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	0.9	nM	PMID[19683449]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	8.2	nM	PMID[19683449]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Activity	=	76.0	%	PMID[19640720]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	IC50	=	1.01	nM	PMID[19640720]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	IC50	=	2.0	nM	PMID[20426456]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Ki	=	0.85	nM	PMID[20617791]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	36.31	nM	PMID[20617791]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	37.0	nM	PMID[20617791]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Ki	=	0.87	nM	PMID[20599386]
NPT3600	Individual Protein	Delta opioid receptor	Rattus norvegicus	Ki	=	2670.0	nM	PMID[20599386]
NPT1075	Individual Protein	Kappa opioid receptor	Cavia porcellus	Ki	>	5000.0	nM	PMID[20599386]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	IC50	=	3.18	nM	PMID[20599386]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	36.31	nM	PMID[21128594]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	37.0	nM	PMID[21128594]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	214.0	nM	PMID[21287991]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	110.0	nM	PMID[21351746]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	36.31	nM	PMID[21366266]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	37.0	nM	PMID[21366266]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	3.34	nM	PMID[21621410]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	0.45	nM	PMID[21621410]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	1.55	nM	PMID[21621410]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	1.59	nM	PMID[21866885]
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	Ki	=	300.0	nM	PMID[21866885]
NPT272	Individual Protein	Kappa opioid receptor	Homo sapiens	Ki	=	306.0	nM	PMID[21866885]
NPT5971	Individual Protein	Nociceptin receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[21866885]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	35.3	nM	PMID[21866885]
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	EC50	=	6.86	nM	PMID[21866885]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Activity	=	100.0	%	PMID[21866885]
NPT272	Individual Protein	Kappa opioid receptor	Homo sapiens	Activity	=	100.0	%	PMID[21866885]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	1.2	nM	PMID[22341895]
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	Ki	=	1500.0	nM	PMID[22341895]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	55.0	nM	PMID[22439881]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	3.18	nM	PMID[21978284]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	3.04	nM	PMID[22724433]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	1.5	nM	PMID[22995061]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	485.0	nM	PMID[22957923]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	55.0	nM	PMID[23142613]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	3.04	nM	PMID[23477419]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	55.0	nM	PMID[23434225]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	0.9	nM	PMID[23587424]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	ED50	=	34.0	nM	PMID[23618710]
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	Ki	=	1500.0	nM	PMID[23618710]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	1.2	nM	PMID[23618710]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	IC50	=	0.74	nM	PMID[23582449]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	8.1	nM	PMID[23403082]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	IC50	=	20.0	nM	PMID[23403082]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Inhibition	=	4.0	%	PMID[23403082]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	0.28	nM	PMID[23466604]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	IC50	=	0.68	nM	PMID[23466604]
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	Ki	=	1500.0	nM	PMID[23880358]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	1.2	nM	PMID[23880358]
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	Inhibition	=	99.0	%	PMID[23880538]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Inhibition	=	96.0	%	PMID[23880538]
NPT1168	Individual Protein	Mu opioid receptor	Mus musculus	Inhibition	=	95.0	%	PMID[23880538]
NPT3603	Individual Protein	Kappa opioid receptor	Mus musculus	Inhibition	=	70.0	%	PMID[23880538]
NPT272	Individual Protein	Kappa opioid receptor	Homo sapiens	Inhibition	=	66.0	%	PMID[23880538]
NPT3603	Individual Protein	Kappa opioid receptor	Mus musculus	EC50	=	4000.0	nM	PMID[23880538]
NPT272	Individual Protein	Kappa opioid receptor	Homo sapiens	EC50	=	4000.0	nM	PMID[23880538]
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	EC50	=	400.0	nM	PMID[23880538]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	15.0	nM	PMID[23880538]
NPT1168	Individual Protein	Mu opioid receptor	Mus musculus	EC50	=	5.0	nM	PMID[23880538]
NPT3600	Individual Protein	Delta opioid receptor	Rattus norvegicus	Ki	>	10000.0	nM	PMID[23974016]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Ki	=	1.7	nM	PMID[23974016]
NPT1168	Individual Protein	Mu opioid receptor	Mus musculus	EC50	=	5.6	nM	PMID[24103580]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	378.0	nM	PMID[24613457]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ratio	=	0.8	n.a.	PMID[24613457]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	2.96	nM	PMID[24657054]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	32.6	nM	PMID[24657054]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	IC50	=	5.0	nM	PMID[25087049]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	1.5	nM	PMID[25051243]
NPT1168	Individual Protein	Mu opioid receptor	Mus musculus	Ki	=	0.83	nM	PMID[25248680]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	7.57	nM	PMID[25248680]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Ki	=	1.0	nM	PMID[25221662]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	81.0	nM	PMID[25221662]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	2.3	nM	PMID[25193297]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	7.5	nM	PMID[25783191]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	9.61	nM	PMID[25783191]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	1.2	nM	PMID[25599950]
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	Ki	=	1500.0	nM	PMID[25599950]
NPT272	Individual Protein	Kappa opioid receptor	Homo sapiens	Ki	=	270.0	nM	PMID[26125201]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	0.56	nM	PMID[26125201]
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	Ki	=	990.0	nM	PMID[26125201]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	2187.76	nM	PMID[26632862]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	87.1	nM	PMID[26632862]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	1.259	nM	PMID[26632862]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	IC50	=	2.5	nM	PMID[26789491]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	IC50	=	0.43	nM	PMID[26988801]
NPT1074	Individual Protein	Mu opioid receptor	Cavia porcellus	EC50	=	158.49	nM	PMID[27234885]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	30.0	nM	PMID[27096047]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	IC50	=	0.43	nM	PMID[27876250]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	IC50	=	5.1	nM	PMID[27776274]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	1.5	nM	PMID[28011222]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Activity	=	101.0	%	PMID[28314512]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	146.0	nM	PMID[28314512]
NPT1168	Individual Protein	Mu opioid receptor	Mus musculus	IC50	=	1.39	nM	PMID[29853330]
NPT1167	Individual Protein	Delta opioid receptor	Mus musculus	IC50	=	1533.0	nM	PMID[29853330]
NPT1074	Individual Protein	Mu opioid receptor	Cavia porcellus	IC50	=	28.3	nM	PMID[29853330]
NPT1167	Individual Protein	Delta opioid receptor	Mus musculus	IC50	=	950.0	nM	PMID[29853330]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	0.26	nM	PMID[29853330]
NPT3600	Individual Protein	Delta opioid receptor	Rattus norvegicus	EC50	=	49.0	nM	PMID[29853330]
NPT1168	Individual Protein	Mu opioid receptor	Mus musculus	EC50	=	19.0	nM	PMID[28603600]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	1.5	nM	PMID[29901392]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	IC50	=	1.5	nM	PMID[29901392]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Inhibition	=	85.0	%	PMID[29649744]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Inhibition	=	67.0	%	PMID[29649744]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	33.0	nM	PMID[30199635]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	220.0	nM	PMID[30199635]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ratio	=	1.0	n.a.	PMID[30199635]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	IC50	=	0.7943	nM	PMID[31531209]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	IC50	=	1.95	nM	PMID[31531209]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ratio IC50	=	0.4	n.a.	PMID[31531209]
NPT1168	Individual Protein	Mu opioid receptor	Mus musculus	EC50	=	19.0	nM	PMID[31782922]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Ki	=	1.16	nM	PMID[30822708]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	0.41	nM	PMID[31834797]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	88.0	nM	PMID[31147104]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	7.2	nM	PMID[31834798]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	75.0	nM	PMID[31676224]
NPT1168	Individual Protein	Mu opioid receptor	Mus musculus	EC50	=	19.0	nM	PMID[27556704]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	IC50	=	19.3	nM	PMID[27607020]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	1.5	nM	PMID[27607020]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ki	=	0.6	nM	PMID[27624520]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	19.7	nM	PMID[30996778]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Ki	=	0.9	nM	PMID[32435370]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	23.0	nM	PMID[32435376]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	25.5	nM	PMID[32530286]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	0.3	nM	PMID[33479684]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	44.1	nM	PMID[33479684]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	Ratio	=	1.0	n.a.	PMID[33479684]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Ki	=	2.3	nM	PMID[31982651]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	EC50	=	8.06	nM	PMID[31982651]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	27.0	nM	PMID[33170687]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	83.0	nM	PMID[33170687]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	0.6	nM	PMID[27958743]
NPT272	Individual Protein	Kappa opioid receptor	Homo sapiens	EC50	>	10000.0	nM	PMID[27958743]
NPT145	Individual Protein	Mu opioid receptor	Homo sapiens	EC50	=	42.0	nM	PMID[27958743]
NPT938	Organism	Cavia porcellus	Cavia porcellus	IC50	=	8.25	nM	PMID[10206545]
NPT32	Organism	Mus musculus	Mus musculus	IC50	=	178.0	nM	PMID[10206545]
NPT938	Organism	Cavia porcellus	Cavia porcellus	IC50	=	8.25	nM	PMID[10794701]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	0.14	ug	PMID[9651168]
NPT3602	Others	Opioid receptors; mu & delta	Rattus norvegicus	Ratio	=	0.01	n.a.	PMID[14998329]
NPT2	Others	Unspecified		Ratio	=	12.0	n.a.	PMID[14998329]
NPT1258	Others	Opioid receptors; mu & delta	Homo sapiens	IC50	=	76.1	nM	PMID[2828622]
NPT32	Organism	Mus musculus	Mus musculus	IC50	=	100.0	nM	PMID[2828622]
NPT32	Organism	Mus musculus	Mus musculus	IC50	=	2400.0	nM	PMID[2828622]
NPT32	Organism	Mus musculus	Mus musculus	AD50	=	1.0	pM	PMID[2828622]
NPT3602	Others	Opioid receptors; mu & delta	Rattus norvegicus	Ratio	=	179.0	n.a.	PMID[2828622]
NPT1258	Others	Opioid receptors; mu & delta	Homo sapiens	Ratio	=	570.0	n.a.	PMID[9873602]
NPT4389	Protein Family	Opioid receptors; mu/kappa/delta	Homo sapiens	IC50	=	14.0	nM	PMID[1310115]
NPT938	Organism	Cavia porcellus	Cavia porcellus	EC50	=	11.8	nM	DOI[10.1016/0960-894X(95)00325-N]
NPT32	Organism	Mus musculus	Mus musculus	EC50	=	24.7	nM	DOI[10.1016/0960-894X(95)00325-N]
NPT938	Organism	Cavia porcellus	Cavia porcellus	IC50	=	28.3	nM	PMID[2537427]
NPT32	Organism	Mus musculus	Mus musculus	IC50	=	950.0	nM	PMID[2537427]
NPT1258	Others	Opioid receptors; mu & delta	Homo sapiens	Ratio	=	1050.0	n.a.	PMID[2537427]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Ratio	=	33.6	n.a.	PMID[2537427]
NPT938	Organism	Cavia porcellus	Cavia porcellus	IC50	=	18.0	nM	PMID[1714957]
NPT32	Organism	Mus musculus	Mus musculus	IC50	=	51.5	nM	PMID[1714957]
NPT2	Others	Unspecified		Ratio	=	2.84	n.a.	PMID[1714957]
NPT2	Others	Unspecified		IC50	=	1.1	nM	PMID[12036366]
NPT938	Organism	Cavia porcellus	Cavia porcellus	EC50	=	36.2	nM	PMID[15857121]
NPT3602	Others	Opioid receptors; mu & delta	Rattus norvegicus	Ratio IC50	=	643.0	n.a.	PMID[17395470]
NPT2	Others	Unspecified		IC50	=	2.2	nM	PMID[1317407]
NPT2	Others	Unspecified		Ratio Ki	=	50.0	n.a.	PMID[21866885]
NPT2	Others	Unspecified		Ki	=	1.4	nM	PMID[23796454]
NPT2	Others	Unspecified		Ratio EC50	=	200.0	n.a.	PMID[23880538]
NPT2	Others	Unspecified		Ratio EC50	=	10.0	n.a.	PMID[23880538]
NPT2	Others	Unspecified		Ratio Ki	=	500.0	n.a.	PMID[26125201]
NPT2	Others	Unspecified		Ratio Ki	=	2000.0	n.a.	PMID[26125201]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	9.67	%	DOI[10.6019/CHEMBL4495564]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.18	%	DOI[10.6019/CHEMBL4495565]
NPT5342	Protein Family	Opioid receptors; mu and delta	Mus musculus	EC50	=	2.69	nM	PMID[33170687]
NPT5342	Protein Family	Opioid receptors; mu and delta	Mus musculus	EC50	=	2.692	nM	PMID[33170687]
NPT1258	Others	Opioid receptors; mu & delta	Homo sapiens	EC50	=	9.0	nM	PMID[33170687]
NPT1258	Others	Opioid receptors; mu & delta	Homo sapiens	EC50	=	11.0	nM	PMID[33170687]
NPT2	Others	Unspecified		Ratio EC50	>	16000.0	n.a.	PMID[27958743]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC488041 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	146
0.1-0.2	1208
0.2-0.3	9227
0.3-0.4	8435
0.4-0.5	13523
0.5-0.6	8323
0.6-0.7	1375
0.7-0.8	400
0.8-0.85	56
0.85-0.9	3
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID

Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC488041 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	98
0.1-0.2	405
0.2-0.3	948
0.3-0.4	1334
0.4-0.5	3088
0.5-0.6	2360
0.6-0.7	785
0.7-0.8	122
0.8-0.85	9
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage

Bioactivity similarity: Similar Natural Products in NPASS

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