NPASS Compound

Structure

CID313449 OpenBabel06191716122D 34 37 0 0 0 0 0 0 0 0999 V2000 -6.9282 -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 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -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 -8.6603 -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 -7.7942 -2.5000 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 -7.7942 -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 -9.5263 -2.5000 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 -8.6603 -3.0000 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 -9.5263 -1.5000 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 -8.6603 -4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 25 2 0 0 0 0 16 26 2 0 0 0 0 17 29 2 0 0 0 0 18 30 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 27 1 0 0 0 0 22 24 2 0 0 0 0 22 28 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 M CHG 2 31 1 32 1 M END $$$$

Physi-Chem Properties

Molecular Weight:	454.31
Volume:	510.833
LogP:	6.066
LogD:	3.977
LogS:	-3.109
# Rotatable Bonds:	11
TPSA:	57.56
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	4

MedChem Properties

QED Drug-Likeness Score:	0.229
Synthetic Accessibility Score:	2.676
Fsp3:	0.4
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Rejected
BMS Rule:	1
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.105
MDCK Permeability:	1.38023078761762e-05
Pgp-inhibitor:	0.926
Pgp-substrate:	0.704
Human Intestinal Absorption (HIA):	0.782
20% Bioavailability (F20%):	0.718
30% Bioavailability (F30%):	0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.804
Plasma Protein Binding (PPB):	94.6548080444336%
Volume Distribution (VD):	1.616
Pgp-substrate:	2.1395492553710938%

ADMET: Metabolism

CYP1A2-inhibitor:	0.593
CYP1A2-substrate:	0.848
CYP2C19-inhibitor:	0.642
CYP2C19-substrate:	0.445
CYP2C9-inhibitor:	0.136
CYP2C9-substrate:	0.083
CYP2D6-inhibitor:	0.995
CYP2D6-substrate:	0.918
CYP3A4-inhibitor:	0.551
CYP3A4-substrate:	0.133

ADMET: Excretion

Clearance (CL):	3.947
Half-life (T1/2):	0.058

ADMET: Toxicity

hERG Blockers:	0.033
Human Hepatotoxicity (H-HT):	0.977
Drug-inuced Liver Injury (DILI):	0.881
AMES Toxicity:	0.964
Rat Oral Acute Toxicity:	0.082
Maximum Recommended Daily Dose:	0.96
Skin Sensitization:	0.529
Carcinogencity:	0.913
Eye Corrosion:	0.003
Eye Irritation:	0.288
Respiratory Toxicity:	0.132

Download Data

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

Natural Product: NPC313449

Natural Product ID:	NPC313449
*Common Name:**	Dequalinium
IUPAC Name:	1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine
Synonyms:	Dequalinium
Standard InCHIKey:	PCSWXVJAIHCTMO-UHFFFAOYSA-P
Standard InCHI:	InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2
SMILES:	CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL333826
PubChem CID:	2993
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000002] Organoheterocyclic compounds [CHEMONTID:0001253] Quinolines and derivatives [CHEMONTID:0000053] Aminoquinolines and derivatives [CHEMONTID:0004537] 4-aminoquinolines

*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
NPO20130	Decodon verticillatus	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4593	Lagerstroemia indica	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO2646	Moschus moschiferus	Species	Moschidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12246	Moschus chrysogaster	Species	Moschidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4593	Lagerstroemia indica	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO463	Moschus berezovskii	Species	Moschidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20130	Decodon verticillatus	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO463	Moschus berezovskii	Species	Moschidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4593	Lagerstroemia indica	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO2646	Moschus moschiferus	Species	Moschidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20130	Decodon verticillatus	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20130	Decodon verticillatus	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2646	Moschus moschiferus	Species	Moschidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4593	Lagerstroemia indica	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO463	Moschus berezovskii	Species	Moschidae	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
AC50	8
IC50	18
Others	4
Potency	93

Activity Type	# Activity
Cell Line	3
Individual Protein	81
NON-MOLECULAR	2
Organism	5
Others	29
Protein-Protein Interaction	2
SINGLE PROTEIN	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	794.3	nM	PMID[507118]
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	39810.7	nM	PMID[507119]
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	19952.6	nM	PMID[507120]
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	31622.8	nM	PMID[507119]
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	15848.9	nM	PMID[507118]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	35481.3	nM	PMID[507119]
NPT1197	Individual Protein	Huntingtin	Homo sapiens	Potency	=	7943.3	nM	PMID[507118]
NPT537	Individual Protein	Ras-related protein Rab-9A	Homo sapiens	Potency	=	158489.3	nM	PMID[507121]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	44668.4	nM	PMID[507119]
NPT210	Individual Protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	7943.3	nM	PMID[507118]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	22387.2	nM	PMID[507118]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	3162.3	nM	PMID[507119]
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	35481.3	nM	PMID[507119]
NPT211	Individual Protein	Hypoxia-inducible factor 1 alpha	Homo sapiens	Potency	=	1995.3	nM	PMID[507118]
NPT211	Individual Protein	Hypoxia-inducible factor 1 alpha	Homo sapiens	Potency	=	10000.0	nM	PMID[507120]
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	4466.8	nM	PMID[507119]
NPT583	Individual Protein	Inositol monophosphatase 1	Rattus norvegicus	Potency	=	10000.0	nM	PMID[507119]
NPT538	Individual Protein	Niemann-Pick C1 protein	Homo sapiens	Potency	=	183563.5	nM	PMID[507121]
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	2238.7	nM	PMID[507119]
NPT539	Individual Protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	31622.8	nM	PMID[507119]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	1584.9	nM	PMID[507119]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	6309.6	nM	PMID[507118]
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	Potency	=	10000.0	nM	PMID[507118]
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	Potency	=	31622.8	nM	PMID[507120]
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	Potency	=	15848.9	nM	PMID[507119]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	3162.3	nM	PMID[507120]
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	14125.4	nM	PMID[507119]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	8196.1	nM	PMID[507121]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	20596.2	nM	PMID[507121]
NPT242	Individual Protein	Dopamine D1 receptor	Homo sapiens	Potency	n.a.	12589.3	nM	PMID[507121]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	29934.9	nM	PMID[507121]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	7943.3	nM	PMID[507118]
NPT62	Individual Protein	6-phospho-1-fructokinase	Trypanosoma brucei	Potency	n.a.	9528.3	nM	PMID[507121]
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	44668.4	nM	PMID[507121]
NPT1139	Individual Protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	Potency	n.a.	5011.9	nM	PMID[507118]
NPT1139	Individual Protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	Potency	n.a.	1584.9	nM	PMID[507119]
NPT1139	Individual Protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	Potency	n.a.	5011.9	nM	PMID[507120]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	32629.4	nM	PMID[507121]
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	AC50	=	31622.78	nM	PMID[507120]
NPT208	Individual Protein	Cytochrome P450 1A2	Homo sapiens	AC50	=	10000.0	nM	PMID[507118]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	AC50	=	1584.89	nM	PMID[507119]
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	AC50	=	10000.0	nM	PMID[507118]
NPT208	Individual Protein	Cytochrome P450 1A2	Homo sapiens	AC50	=	15848.93	nM	PMID[507119]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	AC50	=	3162.28	nM	PMID[507120]
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	AC50	=	15848.93	nM	PMID[507119]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	AC50	=	6309.57	nM	PMID[507118]
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency	n.a.	15848.9	nM	PMID[507121]
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	26679.5	nM	PMID[507121]
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	3548.1	nM	PMID[507122]
NPT71	Cell Line	HEK293	Homo sapiens	Potency	n.a.	18348.9	nM	PMID[507121]
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Potency	n.a.	22387.2	nM	PMID[507121]
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[507118]
NPT445	Individual Protein	Peripheral myelin protein 22	Rattus norvegicus	Potency	n.a.	3463.7	nM	PMID[507118]
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency	n.a.	22387.2	nM	PMID[507121]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	9441.1	nM	PMID[507122]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	7499.3	nM	PMID[507122]
NPT104	Individual Protein	Cerebroside-sulfatase	Homo sapiens	Potency	n.a.	5358.2	nM	PMID[507121]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	39810.7	nM	PMID[507119]
NPT858	Cell Line	LNCaP	Homo sapiens	IC50	=	4.94	ug.mL-1	PMID[507124]
NPT2	Others	Unspecified		Potency	=	22387.2	nM	PMID[507119]
NPT2	Others	Unspecified		Potency	=	10000.0	nM	PMID[507118]
NPT2	Others	Unspecified		Potency	=	12589.3	nM	PMID[507119]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Potency	=	2592.9	nM	PMID[507121]
NPT93	Individual Protein	Survival motor neuron protein	Homo sapiens	Potency	=	12589.3	nM	PMID[507118]
NPT940	Individual Protein	Serine/threonine-protein kinase mTOR	Homo sapiens	Potency	=	18492.7	nM	PMID[507121]
NPT791	Individual Protein	Cruzipain	Trypanosoma cruzi	Potency	=	25118.9	nM	PMID[507119]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	39810.7	nM	PMID[507119]
NPT792	Individual Protein	Arachidonate 15-lipoxygenase	Homo sapiens	Potency	=	39810.7	nM	PMID[507120]
NPT792	Individual Protein	Arachidonate 15-lipoxygenase	Homo sapiens	Potency	=	19952.6	nM	PMID[507119]
NPT940	Individual Protein	Serine/threonine-protein kinase mTOR	Homo sapiens	Potency	=	7362.1	nM	PMID[507121]
NPT791	Individual Protein	Cruzipain	Trypanosoma cruzi	Potency	=	12589.3	nM	PMID[507119]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	39810.7	nM	PMID[507119]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	12589.3	nM	PMID[507118]
NPT95	Individual Protein	Muscarinic acetylcholine receptor M1	Rattus norvegicus	Potency	=	1778.3	nM	PMID[507120]
NPT96	Individual Protein	Thrombopoietin	Homo sapiens	Potency	=	5011.9	nM	PMID[507120]
NPT95	Individual Protein	Muscarinic acetylcholine receptor M1	Rattus norvegicus	Potency	=	2238.7	nM	PMID[507120]
NPT2	Others	Unspecified		Potency	=	15848.9	nM	PMID[507118]
NPT800	Individual Protein	M-phase phosphoprotein 8	Homo sapiens	Potency	n.a.	37685.8	nM	PMID[507121]
NPT803	Individual Protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	21192.3	nM	PMID[507121]
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	891.3	nM	PMID[507121]
NPT698	Individual Protein	Regulator of G-protein signaling 4	Homo sapiens	Potency	n.a.	23778.1	nM	PMID[507121]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	181.1	nM	PMID[507118]
NPT2	Others	Unspecified		Potency	n.a.	9196.2	nM	PMID[507119]
NPT2	Others	Unspecified		Potency	n.a.	9196.2	nM	PMID[507121]
NPT2	Others	Unspecified		Potency	n.a.	9196.2	nM	PMID[507118]
NPT2	Others	Unspecified		Potency	n.a.	9196.2	nM	PMID[507123]
NPT2	Others	Unspecified		Potency	n.a.	9196.2	nM	PMID[507120]
NPT2	Others	Unspecified		Potency	n.a.	15471.9	nM	PMID[507118]
NPT920	Individual Protein	Alpha-synuclein	Homo sapiens	Potency	n.a.	23109.3	nM	PMID[507121]
NPT2	Others	Unspecified		Potency	n.a.	28183.8	nM	PMID[507122]
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	Potency	n.a.	16360.1	nM	PMID[507121]
NPT2	Others	Unspecified		Potency	n.a.	31622.8	nM	PMID[507122]
NPT2	Others	Unspecified		Potency	n.a.	3981.1	nM	PMID[507121]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	24.6	ug.mL-1	PMID[507124]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	10.33	ug.mL-1	PMID[507124]
NPT2	Others	Unspecified		IC50	n.a.	10000.0	nM	PMID[507125]
NPT2	Others	Unspecified		IC50	n.a.	20000.0	nM	PMID[507125]
NPT2	Others	Unspecified		IC50	=	5717.2	nM	PMID[507125]
NPT2	Others	Unspecified		IC50	=	3833.8	nM	PMID[507125]
NPT2	Others	Unspecified		IC50	=	1292.6	nM	PMID[507125]
NPT2	Others	Unspecified		IC50	=	2454.1	nM	PMID[507125]
NPT2	Others	Unspecified		IC50	=	15870.1	nM	PMID[507125]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Hit score	=	-0.1244	n.a.	PMID[507126]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	25.14	%	PMID[507127]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.25	%	PMID[507128]

☑ 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 NPC313449 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	952
0.1-0.2	11374
0.2-0.3	18309
0.3-0.4	6033
0.4-0.5	2644
0.5-0.6	2088
0.6-0.7	940
0.7-0.8	302
0.8-0.85	48
0.85-0.9	6
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.8632	High Similarity	NPC192209
0.8609	High Similarity	NPC296163
0.8609	High Similarity	NPC187036
0.84	Intermediate Similarity	NPC9856
0.8174	Intermediate Similarity	NPC302790
0.8151	Intermediate Similarity	NPC288232
0.7965	Intermediate Similarity	NPC291610
0.7833	Intermediate Similarity	NPC314141
0.7538	Intermediate Similarity	NPC476950
0.748	Intermediate Similarity	NPC475915
0.7462	Intermediate Similarity	NPC252794
0.7417	Intermediate Similarity	NPC164802
0.7381	Intermediate Similarity	NPC264580
0.7333	Intermediate Similarity	NPC79618
0.7333	Intermediate Similarity	NPC184437
0.7324	Intermediate Similarity	NPC469740
0.7313	Intermediate Similarity	NPC53044
0.7313	Intermediate Similarity	NPC22079
0.7246	Intermediate Similarity	NPC314102
0.7246	Intermediate Similarity	NPC251722
0.7244	Intermediate Similarity	NPC81561
0.7234	Intermediate Similarity	NPC136002
0.7234	Intermediate Similarity	NPC20144
0.723	Intermediate Similarity	NPC475990
0.7188	Intermediate Similarity	NPC162689
0.7188	Intermediate Similarity	NPC54102
0.7165	Intermediate Similarity	NPC148140
0.7143	Intermediate Similarity	NPC471574
0.7143	Intermediate Similarity	NPC145754
0.7133	Intermediate Similarity	NPC469735
0.7123	Intermediate Similarity	NPC117032
0.7122	Intermediate Similarity	NPC125746
0.7121	Intermediate Similarity	NPC122718
0.7101	Intermediate Similarity	NPC198988
0.7092	Intermediate Similarity	NPC59084
0.7092	Intermediate Similarity	NPC2949
0.7092	Intermediate Similarity	NPC238499
0.7077	Intermediate Similarity	NPC257490
0.7059	Intermediate Similarity	NPC476687
0.7059	Intermediate Similarity	NPC476685
0.7059	Intermediate Similarity	NPC476689
0.7055	Intermediate Similarity	NPC206592
0.7049	Intermediate Similarity	NPC434
0.7042	Intermediate Similarity	NPC63157
0.7042	Intermediate Similarity	NPC473868
0.7029	Intermediate Similarity	NPC300299
0.7021	Intermediate Similarity	NPC88097
0.7014	Intermediate Similarity	NPC469525
0.7007	Intermediate Similarity	NPC475450
0.7	Intermediate Similarity	NPC112373
0.7	Intermediate Similarity	NPC258531
0.7	Intermediate Similarity	NPC161956
0.7	Intermediate Similarity	NPC221786
0.7	Intermediate Similarity	NPC474880
0.6978	Remote Similarity	NPC325599
0.6972	Remote Similarity	NPC469768
0.6972	Remote Similarity	NPC469784
0.6972	Remote Similarity	NPC469767
0.6972	Remote Similarity	NPC469779
0.6972	Remote Similarity	NPC469780
0.6972	Remote Similarity	NPC469783
0.6972	Remote Similarity	NPC469761
0.697	Remote Similarity	NPC41174
0.6954	Remote Similarity	NPC229173
0.6947	Remote Similarity	NPC215519
0.6939	Remote Similarity	NPC33421
0.693	Remote Similarity	NPC476160
0.6929	Remote Similarity	NPC325252
0.6923	Remote Similarity	NPC177684
0.6923	Remote Similarity	NPC291962
0.6923	Remote Similarity	NPC469766
0.6918	Remote Similarity	NPC21605
0.6917	Remote Similarity	NPC46358
0.6901	Remote Similarity	NPC104483
0.6901	Remote Similarity	NPC73767
0.6901	Remote Similarity	NPC301760
0.6889	Remote Similarity	NPC250361
0.6889	Remote Similarity	NPC478079
0.6889	Remote Similarity	NPC469949
0.6887	Remote Similarity	NPC318065
0.6887	Remote Similarity	NPC206819
0.6879	Remote Similarity	NPC150259
0.6861	Remote Similarity	NPC473587
0.6835	Remote Similarity	NPC473930
0.6818	Remote Similarity	NPC103292
0.6812	Remote Similarity	NPC475428
0.681	Remote Similarity	NPC108800
0.6809	Remote Similarity	NPC218268
0.6806	Remote Similarity	NPC277157
0.6788	Remote Similarity	NPC473762
0.6786	Remote Similarity	NPC229477
0.6783	Remote Similarity	NPC110126
0.6783	Remote Similarity	NPC78154
0.6783	Remote Similarity	NPC2823
0.6783	Remote Similarity	NPC191444
0.6763	Remote Similarity	NPC179365
0.6761	Remote Similarity	NPC84911
0.6757	Remote Similarity	NPC37548
0.6755	Remote Similarity	NPC51054
0.6742	Remote Similarity	NPC279385
0.6742	Remote Similarity	NPC179605
0.6741	Remote Similarity	NPC476322
0.6735	Remote Similarity	NPC143872
0.6733	Remote Similarity	NPC281094
0.6724	Remote Similarity	NPC470926
0.6721	Remote Similarity	NPC474430
0.6713	Remote Similarity	NPC130251
0.6712	Remote Similarity	NPC242556
0.6711	Remote Similarity	NPC53947
0.6696	Remote Similarity	NPC176858
0.6696	Remote Similarity	NPC169016
0.6692	Remote Similarity	NPC313673
0.6691	Remote Similarity	NPC282398
0.669	Remote Similarity	NPC96102
0.669	Remote Similarity	NPC29886
0.669	Remote Similarity	NPC261195
0.6689	Remote Similarity	NPC476219
0.6689	Remote Similarity	NPC477134
0.6688	Remote Similarity	NPC474897
0.6667	Remote Similarity	NPC226143
0.6667	Remote Similarity	NPC204141
0.6667	Remote Similarity	NPC56765
0.6667	Remote Similarity	NPC470440
0.6667	Remote Similarity	NPC262295
0.6644	Remote Similarity	NPC187951
0.6643	Remote Similarity	NPC101165
0.6643	Remote Similarity	NPC82295
0.6643	Remote Similarity	NPC105127
0.6642	Remote Similarity	NPC476140
0.6641	Remote Similarity	NPC476566
0.6622	Remote Similarity	NPC288838
0.6621	Remote Similarity	NPC115611
0.6619	Remote Similarity	NPC476131
0.6617	Remote Similarity	NPC317564
0.6609	Remote Similarity	NPC111233
0.6607	Remote Similarity	NPC134825
0.6601	Remote Similarity	NPC286427
0.66	Remote Similarity	NPC24678
0.66	Remote Similarity	NPC105818
0.66	Remote Similarity	NPC40070
0.6597	Remote Similarity	NPC169433
0.6593	Remote Similarity	NPC328683
0.6593	Remote Similarity	NPC283130
0.6591	Remote Similarity	NPC240136
0.6591	Remote Similarity	NPC471402
0.6591	Remote Similarity	NPC297486
0.6587	Remote Similarity	NPC77294
0.6582	Remote Similarity	NPC194411
0.6581	Remote Similarity	NPC476231
0.6579	Remote Similarity	NPC38736
0.6579	Remote Similarity	NPC470507
0.6579	Remote Similarity	NPC476297
0.6577	Remote Similarity	NPC109787
0.6571	Remote Similarity	NPC69914
0.656	Remote Similarity	NPC473498
0.6558	Remote Similarity	NPC41257
0.6556	Remote Similarity	NPC470233
0.6555	Remote Similarity	NPC329430
0.6554	Remote Similarity	NPC314372
0.6552	Remote Similarity	NPC315348
0.6552	Remote Similarity	NPC32002
0.6552	Remote Similarity	NPC316811
0.6552	Remote Similarity	NPC312092
0.6547	Remote Similarity	NPC472245
0.6547	Remote Similarity	NPC473417
0.6547	Remote Similarity	NPC89490
0.6544	Remote Similarity	NPC290094
0.6541	Remote Similarity	NPC91958
0.6538	Remote Similarity	NPC205652
0.6536	Remote Similarity	NPC285469
0.6536	Remote Similarity	NPC476464
0.6533	Remote Similarity	NPC2272
0.6533	Remote Similarity	NPC124005
0.6532	Remote Similarity	NPC275467
0.6531	Remote Similarity	NPC190296
0.6528	Remote Similarity	NPC83214
0.6519	Remote Similarity	NPC182570
0.6519	Remote Similarity	NPC48564
0.6519	Remote Similarity	NPC39818
0.6519	Remote Similarity	NPC265605
0.6513	Remote Similarity	NPC469763
0.6513	Remote Similarity	NPC232798
0.6513	Remote Similarity	NPC73952
0.6513	Remote Similarity	NPC25008
0.6513	Remote Similarity	NPC259644
0.6513	Remote Similarity	NPC469786
0.6513	Remote Similarity	NPC325903
0.6513	Remote Similarity	NPC469765
0.6513	Remote Similarity	NPC469760
0.651	Remote Similarity	NPC254798
0.651	Remote Similarity	NPC129042
0.6507	Remote Similarity	NPC284635
0.6507	Remote Similarity	NPC279081
0.6504	Remote Similarity	NPC239854
0.65	Remote Similarity	NPC475090
0.65	Remote Similarity	NPC329896
0.65	Remote Similarity	NPC475105
0.6494	Remote Similarity	NPC216643
0.6494	Remote Similarity	NPC193740
0.6494	Remote Similarity	NPC104345

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 NPC313449 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	357
0.1-0.2	788
0.2-0.3	1060
0.3-0.4	1735
0.4-0.5	2249
0.5-0.6	1936
0.6-0.7	840
0.7-0.8	164
0.8-0.85	12
0.85-0.9	7
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD7481	Approved
1.0	High Similarity	NPD7480	Approved
0.8319	Intermediate Similarity	NPD993	Approved
0.8319	Intermediate Similarity	NPD990	Approved
0.8246	Intermediate Similarity	NPD6300	Approved
0.8246	Intermediate Similarity	NPD6299	Approved
0.8016	Intermediate Similarity	NPD2840	Approved
0.8	Intermediate Similarity	NPD3545	Approved
0.8	Intermediate Similarity	NPD3546	Approved
0.7966	Intermediate Similarity	NPD2999	Approved
0.7966	Intermediate Similarity	NPD3001	Approved
0.7949	Intermediate Similarity	NPD4116	Approved
0.7931	Intermediate Similarity	NPD4115	Approved
0.7931	Intermediate Similarity	NPD4114	Approved
0.7797	Intermediate Similarity	NPD7633	Discontinued
0.7794	Intermediate Similarity	NPD6301	Phase 2
0.7686	Intermediate Similarity	NPD2913	Approved
0.7686	Intermediate Similarity	NPD2914	Approved
0.7667	Intermediate Similarity	NPD2039	Approved
0.7667	Intermediate Similarity	NPD2038	Approved
0.7656	Intermediate Similarity	NPD4985	Clinical (unspecified phase)
0.7627	Intermediate Similarity	NPD5253	Approved
0.7623	Intermediate Similarity	NPD5631	Phase 3
0.7519	Intermediate Similarity	NPD1937	Approved
0.75	Intermediate Similarity	NPD2467	Approved
0.75	Intermediate Similarity	NPD2463	Approved
0.75	Intermediate Similarity	NPD4735	Approved
0.75	Intermediate Similarity	NPD4734	Approved
0.75	Intermediate Similarity	NPD2464	Approved
0.7426	Intermediate Similarity	NPD3864	Clinical (unspecified phase)
0.7424	Intermediate Similarity	NPD4019	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD477	Phase 1
0.7407	Intermediate Similarity	NPD3385	Approved
0.7398	Intermediate Similarity	NPD5180	Approved
0.7398	Intermediate Similarity	NPD5179	Approved
0.7398	Intermediate Similarity	NPD5181	Approved
0.7368	Intermediate Similarity	NPD4866	Approved
0.7368	Intermediate Similarity	NPD4867	Approved
0.7368	Intermediate Similarity	NPD3841	Phase 3
0.7339	Intermediate Similarity	NPD5629	Discontinued
0.7308	Intermediate Similarity	NPD2940	Approved
0.7308	Intermediate Similarity	NPD2938	Approved
0.7273	Intermediate Similarity	NPD1721	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD3654	Approved
0.7239	Intermediate Similarity	NPD1001	Discontinued
0.7234	Intermediate Similarity	NPD4637	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD4047	Discontinued
0.7227	Intermediate Similarity	NPD1728	Clinical (unspecified phase)
0.7214	Intermediate Similarity	NPD3943	Clinical (unspecified phase)
0.7213	Intermediate Similarity	NPD3548	Approved
0.7213	Intermediate Similarity	NPD1539	Approved
0.7213	Intermediate Similarity	NPD1108	Approved
0.7213	Intermediate Similarity	NPD1107	Approved
0.7197	Intermediate Similarity	NPD6900	Discontinued
0.7188	Intermediate Similarity	NPD3499	Approved
0.7188	Intermediate Similarity	NPD3498	Approved
0.7188	Intermediate Similarity	NPD1306	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD1255	Approved
0.7174	Intermediate Similarity	NPD1256	Approved
0.7174	Intermediate Similarity	NPD1254	Approved
0.7174	Intermediate Similarity	NPD1253	Approved
0.7133	Intermediate Similarity	NPD5839	Clinical (unspecified phase)
0.7132	Intermediate Similarity	NPD2340	Discontinued
0.7123	Intermediate Similarity	NPD3248	Phase 1
0.7122	Intermediate Similarity	NPD45	Approved
0.7122	Intermediate Similarity	NPD6554	Approved
0.7113	Intermediate Similarity	NPD6506	Clinical (unspecified phase)
0.7109	Intermediate Similarity	NPD5657	Phase 3
0.7109	Intermediate Similarity	NPD1668	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD1064	Approved
0.7107	Intermediate Similarity	NPD1065	Approved
0.7103	Intermediate Similarity	NPD4374	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD5787	Discontinued
0.709	Intermediate Similarity	NPD2118	Approved
0.709	Intermediate Similarity	NPD2119	Approved
0.7087	Intermediate Similarity	NPD6070	Approved
0.7087	Intermediate Similarity	NPD6069	Approved
0.7063	Intermediate Similarity	NPD5254	Discontinued
0.7059	Intermediate Similarity	NPD6822	Approved
0.7059	Intermediate Similarity	NPD6820	Approved
0.7049	Intermediate Similarity	NPD2243	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD6821	Approved
0.7023	Intermediate Similarity	NPD4775	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD2538	Approved
0.7	Intermediate Similarity	NPD2539	Approved
0.7	Intermediate Similarity	NPD6892	Discontinued
0.7	Intermediate Similarity	NPD2244	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD2866	Approved
0.6993	Remote Similarity	NPD7099	Approved
0.6992	Remote Similarity	NPD2679	Approved
0.6992	Remote Similarity	NPD8128	Discontinued
0.6992	Remote Similarity	NPD2678	Approved
0.6986	Remote Similarity	NPD5546	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD3100	Discontinued
0.6985	Remote Similarity	NPD947	Approved
0.6985	Remote Similarity	NPD4857	Phase 1
0.698	Remote Similarity	NPD7091	Discontinued
0.6978	Remote Similarity	NPD1883	Approved
0.697	Remote Similarity	NPD7461	Approved
0.6966	Remote Similarity	NPD1683	Approved
0.6963	Remote Similarity	NPD995	Clinical (unspecified phase)
0.6953	Remote Similarity	NPD6660	Discontinued
0.6947	Remote Similarity	NPD4811	Discontinued
0.6944	Remote Similarity	NPD3401	Clinical (unspecified phase)
0.694	Remote Similarity	NPD1949	Approved
0.694	Remote Similarity	NPD1950	Approved
0.6934	Remote Similarity	NPD3475	Approved
0.6934	Remote Similarity	NPD3476	Approved
0.6917	Remote Similarity	NPD1417	Approved
0.6917	Remote Similarity	NPD1419	Approved
0.6912	Remote Similarity	NPD8263	Discontinued
0.6911	Remote Similarity	NPD458	Approved
0.6906	Remote Similarity	NPD3944	Approved
0.6906	Remote Similarity	NPD3942	Approved
0.6901	Remote Similarity	NPD4451	Approved
0.6901	Remote Similarity	NPD4450	Approved
0.6901	Remote Similarity	NPD1902	Approved
0.6901	Remote Similarity	NPD1953	Discontinued
0.6901	Remote Similarity	NPD1904	Approved
0.6889	Remote Similarity	NPD6713	Approved
0.6889	Remote Similarity	NPD6712	Approved
0.6884	Remote Similarity	NPD3137	Clinical (unspecified phase)
0.6884	Remote Similarity	NPD1316	Discontinued
0.6884	Remote Similarity	NPD1251	Discontinued
0.6875	Remote Similarity	NPD1723	Phase 2
0.6875	Remote Similarity	NPD1720	Phase 2
0.687	Remote Similarity	NPD2997	Approved
0.687	Remote Similarity	NPD2998	Approved
0.687	Remote Similarity	NPD3000	Approved
0.6866	Remote Similarity	NPD2143	Discontinued
0.6861	Remote Similarity	NPD4300	Clinical (unspecified phase)
0.6861	Remote Similarity	NPD5782	Phase 3
0.6857	Remote Similarity	NPD2292	Approved
0.6857	Remote Similarity	NPD1998	Approved
0.6857	Remote Similarity	NPD2867	Approved
0.685	Remote Similarity	NPD3147	Approved
0.685	Remote Similarity	NPD3150	Approved
0.685	Remote Similarity	NPD2658	Approved
0.685	Remote Similarity	NPD3149	Approved
0.685	Remote Similarity	NPD2659	Approved
0.685	Remote Similarity	NPD3148	Approved
0.6849	Remote Similarity	NPD7469	Discontinued
0.6849	Remote Similarity	NPD7441	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD3623	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD3622	Clinical (unspecified phase)
0.6838	Remote Similarity	NPD992	Clinical (unspecified phase)
0.6838	Remote Similarity	NPD991	Phase 2
0.6831	Remote Similarity	NPD1864	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD1870	Approved
0.6831	Remote Similarity	NPD1866	Approved
0.6831	Remote Similarity	NPD3276	Approved
0.6828	Remote Similarity	NPD4509	Discontinued
0.6824	Remote Similarity	NPD8353	Approved
0.6824	Remote Similarity	NPD6575	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD8355	Approved
0.6815	Remote Similarity	NPD5838	Phase 2
0.6809	Remote Similarity	NPD6358	Phase 2
0.6806	Remote Similarity	NPD5527	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD5526	Phase 2
0.6803	Remote Similarity	NPD5423	Phase 2
0.68	Remote Similarity	NPD6285	Phase 2
0.6797	Remote Similarity	NPD1813	Discontinued
0.6797	Remote Similarity	NPD7220	Approved
0.6794	Remote Similarity	NPD2210	Approved
0.6794	Remote Similarity	NPD2212	Approved
0.6789	Remote Similarity	NPD5372	Approved
0.6789	Remote Similarity	NPD5371	Approved
0.6788	Remote Similarity	NPD3424	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD2470	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD4029	Approved
0.6786	Remote Similarity	NPD4030	Approved
0.6786	Remote Similarity	NPD4028	Approved
0.6783	Remote Similarity	NPD786	Approved
0.6772	Remote Similarity	NPD1762	Approved
0.6772	Remote Similarity	NPD1764	Approved
0.6769	Remote Similarity	NPD153	Clinical (unspecified phase)
0.6767	Remote Similarity	NPD2131	Approved
0.6763	Remote Similarity	NPD6740	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD2733	Approved
0.6752	Remote Similarity	NPD6549	Approved
0.6752	Remote Similarity	NPD6548	Approved
0.6748	Remote Similarity	NPD563	Approved
0.6748	Remote Similarity	NPD564	Approved
0.6741	Remote Similarity	NPD5136	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD6489	Phase 3
0.6738	Remote Similarity	NPD2399	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD4402	Clinical (unspecified phase)
0.6733	Remote Similarity	NPD8354	Approved
0.6716	Remote Similarity	NPD1561	Phase 2
0.6715	Remote Similarity	NPD3008	Approved
0.6715	Remote Similarity	NPD3012	Approved
0.6715	Remote Similarity	NPD3011	Approved
0.6714	Remote Similarity	NPD7200	Approved
0.6713	Remote Similarity	NPD2304	Approved
0.6712	Remote Similarity	NPD6017	Discontinued
0.6711	Remote Similarity	NPD4462	Approved
0.6711	Remote Similarity	NPD4463	Approved
0.6696	Remote Similarity	NPD5656	Clinical (unspecified phase)
0.6695	Remote Similarity	NPD5554	Approved
0.6692	Remote Similarity	NPD3483	Approved

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