NPASS Compound

Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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

Natural Product: NPC183262

*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

☑ 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
MIC	6
Others	5

Activity Type	# Activity
Organism	11

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	23.0	ug.mL-1	PMID[493181]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	-logMIC	=	0.9	n.a.	PMID[493181]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	15.0	ug.mL-1	PMID[493181]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	-logMIC	=	1.09	n.a.	PMID[493181]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	20.0	ug.mL-1	PMID[493181]
NPT19	Organism	Escherichia coli	Escherichia coli	-logMIC	=	0.95	n.a.	PMID[493181]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	10.0	ug.mL-1	PMID[493181]
NPT20	Organism	Candida albicans	Candida albicans	-logMIC	=	1.25	n.a.	PMID[493181]
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	=	11.0	ug.mL-1	PMID[493181]
NPT21	Organism	Aspergillus niger	Aspergillus niger	-logMIC	=	1.2	n.a.	PMID[493181]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	>	4000.0	ug.mL-1	PMID[493182]

☑ 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 NPC183262 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	245
0.1-0.2	1939
0.2-0.3	8236
0.3-0.4	10930
0.4-0.5	4803
0.5-0.6	9417
0.6-0.7	5665
0.7-0.8	1387
0.8-0.85	72
0.85-0.9	2
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.8571	High Similarity	NPC221049
0.8512	High Similarity	NPC320987
0.8512	High Similarity	NPC135961
0.8512	High Similarity	NPC181969
0.8462	Intermediate Similarity	NPC156840
0.8462	Intermediate Similarity	NPC8547
0.8462	Intermediate Similarity	NPC257124
0.8462	Intermediate Similarity	NPC173746
0.8448	Intermediate Similarity	NPC36108
0.8448	Intermediate Similarity	NPC233731
0.8448	Intermediate Similarity	NPC7097
0.8448	Intermediate Similarity	NPC246358
0.8448	Intermediate Similarity	NPC71266
0.8443	Intermediate Similarity	NPC35071
0.8443	Intermediate Similarity	NPC177475
0.8443	Intermediate Similarity	NPC148615
0.8435	Intermediate Similarity	NPC227894
0.843	Intermediate Similarity	NPC255675
0.8376	Intermediate Similarity	NPC137685
0.8361	Intermediate Similarity	NPC20674
0.8347	Intermediate Similarity	NPC259638
0.8333	Intermediate Similarity	NPC254610
0.8333	Intermediate Similarity	NPC292792
0.832	Intermediate Similarity	NPC140359
0.832	Intermediate Similarity	NPC13020
0.8319	Intermediate Similarity	NPC12714
0.8319	Intermediate Similarity	NPC310905
0.8306	Intermediate Similarity	NPC470804
0.8306	Intermediate Similarity	NPC285289
0.8305	Intermediate Similarity	NPC78918
0.8305	Intermediate Similarity	NPC139617
0.8295	Intermediate Similarity	NPC329595
0.8295	Intermediate Similarity	NPC326599
0.8264	Intermediate Similarity	NPC193067
0.824	Intermediate Similarity	NPC209567
0.8203	Intermediate Similarity	NPC153990
0.8197	Intermediate Similarity	NPC120075
0.8167	Intermediate Similarity	NPC204120
0.816	Intermediate Similarity	NPC476343
0.8151	Intermediate Similarity	NPC55300
0.8151	Intermediate Similarity	NPC195873
0.8151	Intermediate Similarity	NPC203924
0.8145	Intermediate Similarity	NPC229401
0.8136	Intermediate Similarity	NPC165386
0.813	Intermediate Similarity	NPC63083
0.8125	Intermediate Similarity	NPC301713
0.812	Intermediate Similarity	NPC174754
0.811	Intermediate Similarity	NPC109822
0.811	Intermediate Similarity	NPC300955
0.811	Intermediate Similarity	NPC94276
0.811	Intermediate Similarity	NPC183446
0.8095	Intermediate Similarity	NPC270326
0.8087	Intermediate Similarity	NPC305205
0.8083	Intermediate Similarity	NPC165646
0.808	Intermediate Similarity	NPC166759
0.8074	Intermediate Similarity	NPC77572
0.8071	Intermediate Similarity	NPC77359
0.8062	Intermediate Similarity	NPC186898
0.8062	Intermediate Similarity	NPC191302
0.8062	Intermediate Similarity	NPC157740
0.8062	Intermediate Similarity	NPC99798
0.8058	Intermediate Similarity	NPC16436
0.8049	Intermediate Similarity	NPC164386
0.8049	Intermediate Similarity	NPC293619
0.8049	Intermediate Similarity	NPC304208
0.8049	Intermediate Similarity	NPC52464
0.8047	Intermediate Similarity	NPC71105
0.8047	Intermediate Similarity	NPC170583
0.8047	Intermediate Similarity	NPC246133
0.8047	Intermediate Similarity	NPC152186
0.8047	Intermediate Similarity	NPC207541
0.8047	Intermediate Similarity	NPC182147
0.8031	Intermediate Similarity	NPC220598
0.8031	Intermediate Similarity	NPC471693
0.8031	Intermediate Similarity	NPC233526
0.8031	Intermediate Similarity	NPC165375
0.8031	Intermediate Similarity	NPC282496
0.8016	Intermediate Similarity	NPC49341
0.8015	Intermediate Similarity	NPC114102
0.8	Intermediate Similarity	NPC232084
0.8	Intermediate Similarity	NPC246974
0.8	Intermediate Similarity	NPC10932
0.8	Intermediate Similarity	NPC155838
0.8	Intermediate Similarity	NPC247364
0.8	Intermediate Similarity	NPC299583
0.8	Intermediate Similarity	NPC474565
0.8	Intermediate Similarity	NPC147247
0.8	Intermediate Similarity	NPC61516
0.7984	Intermediate Similarity	NPC251466
0.7984	Intermediate Similarity	NPC156944
0.7984	Intermediate Similarity	NPC470626
0.7984	Intermediate Similarity	NPC58607
0.7984	Intermediate Similarity	NPC191037
0.7984	Intermediate Similarity	NPC178284
0.7969	Intermediate Similarity	NPC105513
0.7969	Intermediate Similarity	NPC206487
0.7969	Intermediate Similarity	NPC5796
0.7966	Intermediate Similarity	NPC251306
0.7966	Intermediate Similarity	NPC258171
0.7955	Intermediate Similarity	NPC214869
0.7955	Intermediate Similarity	NPC93882
0.7955	Intermediate Similarity	NPC130595
0.7953	Intermediate Similarity	NPC71579
0.7953	Intermediate Similarity	NPC41562
0.7953	Intermediate Similarity	NPC71090
0.7953	Intermediate Similarity	NPC262253
0.7953	Intermediate Similarity	NPC473411
0.7951	Intermediate Similarity	NPC294941
0.7939	Intermediate Similarity	NPC52029
0.7939	Intermediate Similarity	NPC195749
0.7939	Intermediate Similarity	NPC35961
0.7937	Intermediate Similarity	NPC199023
0.7926	Intermediate Similarity	NPC312770
0.7926	Intermediate Similarity	NPC41473
0.7926	Intermediate Similarity	NPC204848
0.7926	Intermediate Similarity	NPC14600
0.7926	Intermediate Similarity	NPC160607
0.7923	Intermediate Similarity	NPC118787
0.7923	Intermediate Similarity	NPC118533
0.7923	Intermediate Similarity	NPC111247
0.7923	Intermediate Similarity	NPC183181
0.7923	Intermediate Similarity	NPC147821
0.7923	Intermediate Similarity	NPC41331
0.7923	Intermediate Similarity	NPC292056
0.7923	Intermediate Similarity	NPC291449
0.7923	Intermediate Similarity	NPC319625
0.7923	Intermediate Similarity	NPC21563
0.7923	Intermediate Similarity	NPC165045
0.7923	Intermediate Similarity	NPC41706
0.7923	Intermediate Similarity	NPC5428
0.7923	Intermediate Similarity	NPC163332
0.792	Intermediate Similarity	NPC281298
0.792	Intermediate Similarity	NPC308217
0.792	Intermediate Similarity	NPC299406
0.792	Intermediate Similarity	NPC24474
0.792	Intermediate Similarity	NPC311595
0.792	Intermediate Similarity	NPC310338
0.792	Intermediate Similarity	NPC226629
0.7907	Intermediate Similarity	NPC475169
0.7907	Intermediate Similarity	NPC82483
0.7907	Intermediate Similarity	NPC17943
0.7907	Intermediate Similarity	NPC299584
0.7907	Intermediate Similarity	NPC117214
0.7907	Intermediate Similarity	NPC105925
0.7907	Intermediate Similarity	NPC116907
0.7907	Intermediate Similarity	NPC194519
0.7907	Intermediate Similarity	NPC298757
0.7907	Intermediate Similarity	NPC251855
0.7907	Intermediate Similarity	NPC208950
0.7907	Intermediate Similarity	NPC193544
0.7907	Intermediate Similarity	NPC60885
0.7907	Intermediate Similarity	NPC233410
0.7907	Intermediate Similarity	NPC472093
0.7907	Intermediate Similarity	NPC221077
0.7907	Intermediate Similarity	NPC148627
0.7907	Intermediate Similarity	NPC265483
0.7907	Intermediate Similarity	NPC234400
0.7907	Intermediate Similarity	NPC203133
0.7907	Intermediate Similarity	NPC57490
0.7903	Intermediate Similarity	NPC39793
0.7899	Intermediate Similarity	NPC309982
0.7895	Intermediate Similarity	NPC6854
0.7895	Intermediate Similarity	NPC313737
0.7895	Intermediate Similarity	NPC285078
0.7891	Intermediate Similarity	NPC228922
0.7891	Intermediate Similarity	NPC197757
0.7891	Intermediate Similarity	NPC238810
0.7879	Intermediate Similarity	NPC308885
0.7879	Intermediate Similarity	NPC255550
0.7874	Intermediate Similarity	NPC75713
0.7874	Intermediate Similarity	NPC310373
0.7868	Intermediate Similarity	NPC296898
0.7863	Intermediate Similarity	NPC12987
0.7863	Intermediate Similarity	NPC470084
0.7863	Intermediate Similarity	NPC282703
0.7863	Intermediate Similarity	NPC21867
0.7863	Intermediate Similarity	NPC474178
0.7863	Intermediate Similarity	NPC45774
0.7863	Intermediate Similarity	NPC252307
0.7863	Intermediate Similarity	NPC11258
0.7863	Intermediate Similarity	NPC184733
0.7863	Intermediate Similarity	NPC129570
0.7863	Intermediate Similarity	NPC128208
0.7863	Intermediate Similarity	NPC245826
0.7863	Intermediate Similarity	NPC474603
0.7857	Intermediate Similarity	NPC165133
0.7857	Intermediate Similarity	NPC95614
0.7857	Intermediate Similarity	NPC232316
0.7857	Intermediate Similarity	NPC242885
0.7857	Intermediate Similarity	NPC56214
0.7857	Intermediate Similarity	NPC117780
0.7857	Intermediate Similarity	NPC227217
0.7846	Intermediate Similarity	NPC28730
0.7846	Intermediate Similarity	NPC223953
0.7846	Intermediate Similarity	NPC18924
0.7846	Intermediate Similarity	NPC223136
0.7846	Intermediate Similarity	NPC214406
0.7846	Intermediate Similarity	NPC103823
0.7846	Intermediate Similarity	NPC206882
0.7846	Intermediate Similarity	NPC44748

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 NPC183262 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	195
0.1-0.2	918
0.2-0.3	1557
0.3-0.4	2664
0.4-0.5	2031
0.5-0.6	1151
0.6-0.7	554
0.7-0.8	77
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.874	High Similarity	NPD1558	Phase 1
0.8462	Intermediate Similarity	NPD228	Approved
0.8231	Intermediate Similarity	NPD1726	Clinical (unspecified phase)
0.8067	Intermediate Similarity	NPD9280	Clinical (unspecified phase)
0.7971	Intermediate Similarity	NPD2219	Phase 1
0.7955	Intermediate Similarity	NPD2674	Phase 3
0.7929	Intermediate Similarity	NPD4123	Phase 3
0.7879	Intermediate Similarity	NPD3145	Approved
0.7879	Intermediate Similarity	NPD3144	Approved
0.7829	Intermediate Similarity	NPD2922	Phase 1
0.7803	Intermediate Similarity	NPD3027	Phase 3
0.7787	Intermediate Similarity	NPD821	Approved
0.7778	Intermediate Similarity	NPD1357	Approved
0.7744	Intermediate Similarity	NPD5111	Phase 2
0.7744	Intermediate Similarity	NPD5109	Approved
0.7744	Intermediate Similarity	NPD5110	Phase 2
0.7724	Intermediate Similarity	NPD5283	Phase 1
0.7692	Intermediate Similarity	NPD2122	Discontinued
0.7655	Intermediate Similarity	NPD4678	Approved
0.7655	Intermediate Similarity	NPD4675	Approved
0.7626	Intermediate Similarity	NPD7153	Discontinued
0.7622	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7606	Intermediate Similarity	NPD4357	Discontinued
0.7597	Intermediate Similarity	NPD3705	Approved
0.7571	Intermediate Similarity	NPD3060	Approved
0.7554	Intermediate Similarity	NPD1375	Discontinued
0.7518	Intermediate Similarity	NPD4097	Suspended
0.7482	Intermediate Similarity	NPD2161	Phase 2
0.7481	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7481	Intermediate Similarity	NPD2982	Phase 2
0.7481	Intermediate Similarity	NPD2983	Phase 2
0.7463	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7442	Intermediate Similarity	NPD9381	Approved
0.7442	Intermediate Similarity	NPD9384	Approved
0.7405	Intermediate Similarity	NPD2981	Phase 2
0.7397	Intermediate Similarity	NPD3687	Approved
0.7397	Intermediate Similarity	NPD3686	Approved
0.7388	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7388	Intermediate Similarity	NPD3018	Phase 2
0.7379	Intermediate Similarity	NPD52	Approved
0.7379	Intermediate Similarity	NPD7526	Approved
0.7379	Intermediate Similarity	NPD7527	Clinical (unspecified phase)
0.7376	Intermediate Similarity	NPD1044	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD1613	Approved
0.736	Intermediate Similarity	NPD9377	Approved
0.736	Intermediate Similarity	NPD9379	Approved
0.7348	Intermediate Similarity	NPD9622	Approved
0.7348	Intermediate Similarity	NPD3676	Clinical (unspecified phase)
0.7347	Intermediate Similarity	NPD4005	Discontinued
0.7344	Intermediate Similarity	NPD5536	Phase 2
0.7328	Intermediate Similarity	NPD9296	Approved
0.7324	Intermediate Similarity	NPD4236	Phase 3
0.7324	Intermediate Similarity	NPD4237	Approved
0.7317	Intermediate Similarity	NPD2684	Approved
0.7299	Intermediate Similarity	NPD554	Clinical (unspecified phase)
0.7288	Intermediate Similarity	NPD9273	Approved
0.7273	Intermediate Similarity	NPD6331	Phase 2
0.7273	Intermediate Similarity	NPD2231	Phase 2
0.7273	Intermediate Similarity	NPD2235	Phase 2
0.7267	Intermediate Similarity	NPD5773	Approved
0.7267	Intermediate Similarity	NPD5772	Approved
0.726	Intermediate Similarity	NPD1349	Approved
0.726	Intermediate Similarity	NPD1351	Approved
0.726	Intermediate Similarity	NPD1350	Approved
0.7259	Intermediate Similarity	NPD9494	Approved
0.7254	Intermediate Similarity	NPD2808	Discontinued
0.7237	Intermediate Similarity	NPD5604	Discontinued
0.7236	Intermediate Similarity	NPD290	Approved
0.7218	Intermediate Similarity	NPD1669	Approved
0.7206	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7185	Intermediate Similarity	NPD9621	Approved
0.7185	Intermediate Similarity	NPD9620	Approved
0.7185	Intermediate Similarity	NPD9619	Approved
0.7174	Intermediate Similarity	NPD840	Approved
0.7174	Intermediate Similarity	NPD1423	Approved
0.7174	Intermediate Similarity	NPD839	Approved
0.7154	Intermediate Similarity	NPD968	Approved
0.7154	Intermediate Similarity	NPD1182	Approved
0.7153	Intermediate Similarity	NPD3179	Approved
0.7153	Intermediate Similarity	NPD3180	Approved
0.7153	Intermediate Similarity	NPD6658	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD2232	Approved
0.7143	Intermediate Similarity	NPD2230	Approved
0.7143	Intermediate Similarity	NPD2233	Approved
0.7123	Intermediate Similarity	NPD1774	Approved
0.7122	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD556	Approved
0.7111	Intermediate Similarity	NPD3568	Approved
0.7111	Intermediate Similarity	NPD3567	Approved
0.7103	Intermediate Similarity	NPD2677	Approved
0.7101	Intermediate Similarity	NPD5718	Phase 2
0.7101	Intermediate Similarity	NPD1048	Approved
0.7092	Intermediate Similarity	NPD6111	Discontinued
0.7087	Intermediate Similarity	NPD7843	Approved
0.7083	Intermediate Similarity	NPD4162	Approved
0.708	Intermediate Similarity	NPD596	Approved
0.708	Intermediate Similarity	NPD600	Approved
0.7075	Intermediate Similarity	NPD4739	Approved
0.7063	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD6584	Phase 3
0.7054	Intermediate Similarity	NPD7157	Approved
0.7054	Intermediate Similarity	NPD6671	Approved
0.7054	Intermediate Similarity	NPD709	Approved
0.7047	Intermediate Similarity	NPD2883	Discontinued
0.7045	Intermediate Similarity	NPD2668	Approved
0.7045	Intermediate Similarity	NPD2667	Approved
0.7039	Intermediate Similarity	NPD2977	Approved
0.7039	Intermediate Similarity	NPD2978	Approved
0.7029	Intermediate Similarity	NPD2669	Clinical (unspecified phase)
0.7023	Intermediate Similarity	NPD1548	Phase 1
0.7021	Intermediate Similarity	NPD1772	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD2653	Approved
0.7013	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD2861	Phase 2
0.7007	Intermediate Similarity	NPD1712	Approved
0.7	Intermediate Similarity	NPD2238	Phase 2
0.7	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD3111	Phase 1
0.7	Intermediate Similarity	NPD3620	Phase 2
0.6986	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD5241	Discontinued
0.6985	Remote Similarity	NPD1232	Clinical (unspecified phase)
0.6985	Remote Similarity	NPD1818	Approved
0.6985	Remote Similarity	NPD1820	Approved
0.6985	Remote Similarity	NPD1819	Approved
0.6985	Remote Similarity	NPD1817	Approved
0.6984	Remote Similarity	NPD3021	Approved
0.6984	Remote Similarity	NPD9380	Clinical (unspecified phase)
0.6984	Remote Similarity	NPD3022	Approved
0.6978	Remote Similarity	NPD598	Approved
0.6978	Remote Similarity	NPD1039	Discontinued
0.6978	Remote Similarity	NPD597	Approved
0.6978	Remote Similarity	NPD601	Approved
0.6967	Remote Similarity	NPD291	Approved
0.6966	Remote Similarity	NPD5177	Phase 3
0.6963	Remote Similarity	NPD4129	Approved
0.696	Remote Similarity	NPD1358	Approved
0.6959	Remote Similarity	NPD1424	Approved
0.6959	Remote Similarity	NPD1771	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD1642	Discontinued
0.694	Remote Similarity	NPD1091	Approved
0.694	Remote Similarity	NPD1610	Phase 2
0.694	Remote Similarity	NPD776	Approved
0.6934	Remote Similarity	NPD3691	Phase 2
0.6934	Remote Similarity	NPD558	Phase 2
0.6934	Remote Similarity	NPD3690	Phase 2
0.6929	Remote Similarity	NPD1136	Approved
0.6929	Remote Similarity	NPD1132	Approved
0.6929	Remote Similarity	NPD1130	Approved
0.6928	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD4110	Phase 3
0.6917	Remote Similarity	NPD4626	Approved
0.6917	Remote Similarity	NPD1778	Approved
0.6901	Remote Similarity	NPD2157	Approved
0.6899	Remote Similarity	NPD4083	Discontinued
0.6897	Remote Similarity	NPD1372	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD9295	Approved
0.6892	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD1840	Phase 2
0.6889	Remote Similarity	NPD2337	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD3866	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD1242	Phase 1
0.6866	Remote Similarity	NPD3847	Discontinued
0.6855	Remote Similarity	NPD9610	Approved
0.6855	Remote Similarity	NPD9608	Approved
0.6853	Remote Similarity	NPD6895	Approved
0.6853	Remote Similarity	NPD6896	Approved
0.6846	Remote Similarity	NPD9614	Approved
0.6846	Remote Similarity	NPD9618	Approved
0.6842	Remote Similarity	NPD111	Approved
0.6838	Remote Similarity	NPD6582	Phase 2
0.6838	Remote Similarity	NPD3685	Discontinued
0.6838	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6838	Remote Similarity	NPD6583	Phase 3
0.6835	Remote Similarity	NPD4606	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD447	Suspended
0.6828	Remote Similarity	NPD3540	Phase 1
0.6824	Remote Similarity	NPD7124	Phase 2
0.6818	Remote Similarity	NPD487	Discontinued
0.6815	Remote Similarity	NPD2644	Approved
0.6815	Remote Similarity	NPD422	Phase 1
0.6806	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD5090	Approved
0.6797	Remote Similarity	NPD5089	Approved
0.6788	Remote Similarity	NPD9634	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD196	Phase 1
0.6786	Remote Similarity	NPD3165	Approved
0.6786	Remote Similarity	NPD3167	Approved
0.6786	Remote Similarity	NPD3164	Approved
0.6786	Remote Similarity	NPD3166	Approved
0.6783	Remote Similarity	NPD3054	Approved
0.6783	Remote Similarity	NPD3052	Approved
0.6774	Remote Similarity	NPD2358	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD2560	Approved
0.6774	Remote Similarity	NPD2563	Approved
0.6765	Remote Similarity	NPD1608	Approved
0.6763	Remote Similarity	NPD4993	Discontinued

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