NPASS Compound

Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Download Data

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

Natural Product: NPC248872

*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
EC50	1
Others	1

Activity Type	# Activity
Organism	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT191	Organism	Hepatitis C virus	Hepatitis C virus	EC50	=	12700.0	nM	PMID[555950]
NPT27	Others	Unspecified		CC50	>	50000.0	nM	PMID[555950]

☑ 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 NPC248872 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	532
0.1-0.2	2249
0.2-0.3	5822
0.3-0.4	11623
0.4-0.5	4956
0.5-0.6	4497
0.6-0.7	5567
0.7-0.8	3956
0.8-0.85	2074
0.85-0.9	986
0.9-0.95	368
0.95-1	67

Similarity Score	Similarity Level	Natural Product ID
0.9846	High Similarity	NPC216361
0.9846	High Similarity	NPC281917
0.9846	High Similarity	NPC256042
0.9846	High Similarity	NPC116775
0.9846	High Similarity	NPC187432
0.9844	High Similarity	NPC128216
0.9771	High Similarity	NPC299379
0.9766	High Similarity	NPC113006
0.9624	High Similarity	NPC143799
0.9624	High Similarity	NPC152042
0.9624	High Similarity	NPC241838
0.9615	High Similarity	NPC274121
0.9615	High Similarity	NPC78540
0.9615	High Similarity	NPC213216
0.9615	High Similarity	NPC50898
0.9552	High Similarity	NPC103904
0.9552	High Similarity	NPC230285
0.9552	High Similarity	NPC146679
0.9552	High Similarity	NPC59951
0.9552	High Similarity	NPC184536
0.9552	High Similarity	NPC269652
0.9552	High Similarity	NPC281207
0.9552	High Similarity	NPC103342
0.9542	High Similarity	NPC172262
0.9535	High Similarity	NPC137264
0.9531	High Similarity	NPC197425
0.9481	High Similarity	NPC136840
0.9481	High Similarity	NPC90582
0.9481	High Similarity	NPC262094
0.9466	High Similarity	NPC57601
0.9457	High Similarity	NPC39753
0.9457	High Similarity	NPC115998
0.9412	High Similarity	NPC200694
0.9412	High Similarity	NPC473042
0.9403	High Similarity	NPC276905
0.9398	High Similarity	NPC234133
0.9398	High Similarity	NPC231772
0.9398	High Similarity	NPC127447
0.9398	High Similarity	NPC13408
0.9398	High Similarity	NPC47815
0.9398	High Similarity	NPC124784
0.9398	High Similarity	NPC29353
0.9398	High Similarity	NPC473887
0.9398	High Similarity	NPC194281
0.9343	High Similarity	NPC293053
0.9343	High Similarity	NPC9117
0.9343	High Similarity	NPC212932
0.9343	High Similarity	NPC470216
0.9343	High Similarity	NPC190637
0.9343	High Similarity	NPC24821
0.9328	High Similarity	NPC266597
0.9328	High Similarity	NPC250266
0.9328	High Similarity	NPC254841
0.9323	High Similarity	NPC239495
0.9323	High Similarity	NPC9985
0.9275	High Similarity	NPC216538
0.9275	High Similarity	NPC326500
0.9275	High Similarity	NPC273538
0.9259	High Similarity	NPC201395
0.9237	High Similarity	NPC5515
0.9237	High Similarity	NPC270369
0.9225	High Similarity	NPC22783
0.9209	High Similarity	NPC306488
0.9209	High Similarity	NPC20791
0.9209	High Similarity	NPC178343
0.9209	High Similarity	NPC153758
0.9209	High Similarity	NPC179271
0.9209	High Similarity	NPC124729
0.9209	High Similarity	NPC5820
0.9203	High Similarity	NPC158874
0.9197	High Similarity	NPC310128
0.9191	High Similarity	NPC78913
0.9191	High Similarity	NPC55018
0.9191	High Similarity	NPC301217
0.9191	High Similarity	NPC303633
0.9191	High Similarity	NPC216978
0.9191	High Similarity	NPC96565
0.9191	High Similarity	NPC18260
0.9191	High Similarity	NPC220062
0.9185	High Similarity	NPC296490
0.9185	High Similarity	NPC275055
0.9185	High Similarity	NPC228661
0.9185	High Similarity	NPC79943
0.9185	High Similarity	NPC243083
0.9185	High Similarity	NPC32441
0.9185	High Similarity	NPC12296
0.9185	High Similarity	NPC13768
0.9185	High Similarity	NPC295261
0.9185	High Similarity	NPC287246
0.9185	High Similarity	NPC290291
0.9185	High Similarity	NPC107586
0.9167	High Similarity	NPC31872
0.9167	High Similarity	NPC473584
0.9167	High Similarity	NPC475589
0.9143	High Similarity	NPC74881
0.9143	High Similarity	NPC166757
0.9143	High Similarity	NPC14001
0.9143	High Similarity	NPC51443
0.9137	High Similarity	NPC62290
0.9137	High Similarity	NPC279417
0.9137	High Similarity	NPC4152
0.9137	High Similarity	NPC326506
0.9137	High Similarity	NPC49130
0.9137	High Similarity	NPC142731
0.9137	High Similarity	NPC208176
0.9137	High Similarity	NPC306607
0.913	High Similarity	NPC471520
0.9124	High Similarity	NPC261227
0.9124	High Similarity	NPC270883
0.9124	High Similarity	NPC241100
0.9124	High Similarity	NPC159275
0.9124	High Similarity	NPC172986
0.9118	High Similarity	NPC472460
0.9118	High Similarity	NPC99333
0.9118	High Similarity	NPC280284
0.9118	High Similarity	NPC188947
0.9118	High Similarity	NPC147686
0.9118	High Similarity	NPC118813
0.9118	High Similarity	NPC329225
0.9111	High Similarity	NPC61546
0.9111	High Similarity	NPC72452
0.9098	High Similarity	NPC10971
0.9098	High Similarity	NPC25937
0.9084	High Similarity	NPC187907
0.9078	High Similarity	NPC244407
0.9078	High Similarity	NPC296869
0.9071	High Similarity	NPC229190
0.9071	High Similarity	NPC148011
0.9071	High Similarity	NPC220418
0.9071	High Similarity	NPC1940
0.9071	High Similarity	NPC470458
0.9071	High Similarity	NPC169749
0.9065	High Similarity	NPC279121
0.9058	High Similarity	NPC147688
0.9058	High Similarity	NPC156590
0.9058	High Similarity	NPC118840
0.9058	High Similarity	NPC282300
0.9058	High Similarity	NPC205006
0.9058	High Similarity	NPC14871
0.9058	High Similarity	NPC110969
0.9058	High Similarity	NPC64908
0.9051	High Similarity	NPC265871
0.9051	High Similarity	NPC225153
0.9051	High Similarity	NPC329203
0.9051	High Similarity	NPC53181
0.9051	High Similarity	NPC274784
0.9051	High Similarity	NPC20709
0.9051	High Similarity	NPC217186
0.9051	High Similarity	NPC261234
0.9051	High Similarity	NPC316480
0.9051	High Similarity	NPC222342
0.9051	High Similarity	NPC150648
0.9051	High Similarity	NPC310135
0.9044	High Similarity	NPC188879
0.9044	High Similarity	NPC160972
0.9044	High Similarity	NPC476480
0.9044	High Similarity	NPC84585
0.9037	High Similarity	NPC39426
0.9037	High Similarity	NPC234560
0.903	High Similarity	NPC93756
0.903	High Similarity	NPC108113
0.903	High Similarity	NPC223457
0.9023	High Similarity	NPC307289
0.9023	High Similarity	NPC278556
0.9023	High Similarity	NPC65060
0.9023	High Similarity	NPC186097
0.9023	High Similarity	NPC475009
0.9023	High Similarity	NPC475008
0.9014	High Similarity	NPC270465
0.9014	High Similarity	NPC87125
0.9014	High Similarity	NPC269420
0.9014	High Similarity	NPC470461
0.9014	High Similarity	NPC159103
0.9014	High Similarity	NPC195351
0.9007	High Similarity	NPC122828
0.9007	High Similarity	NPC44721
0.9007	High Similarity	NPC176869
0.9007	High Similarity	NPC259632
0.9007	High Similarity	NPC476182
0.9007	High Similarity	NPC3779
0.9007	High Similarity	NPC472918
0.9007	High Similarity	NPC211466
0.9007	High Similarity	NPC40086
0.9	High Similarity	NPC71210
0.9	High Similarity	NPC70136
0.8993	High Similarity	NPC59739
0.8993	High Similarity	NPC299080
0.8993	High Similarity	NPC159855
0.8993	High Similarity	NPC175013
0.8993	High Similarity	NPC78803
0.8993	High Similarity	NPC293852
0.8993	High Similarity	NPC217083
0.8993	High Similarity	NPC226636
0.8993	High Similarity	NPC214236
0.8993	High Similarity	NPC11561
0.8993	High Similarity	NPC169479
0.8993	High Similarity	NPC62840
0.8992	High Similarity	NPC193805
0.8986	High Similarity	NPC305355
0.8986	High Similarity	NPC110228

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 NPC248872 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	483
0.1-0.2	1027
0.2-0.3	1819
0.3-0.4	2749
0.4-0.5	1693
0.5-0.6	947
0.6-0.7	287
0.7-0.8	95
0.8-0.85	30
0.85-0.9	14
0.9-0.95	2
0.95-1	4

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9275	High Similarity	NPD4378	Clinical (unspecified phase)
0.9209	High Similarity	NPD1512	Approved
0.9185	High Similarity	NPD1550	Clinical (unspecified phase)
0.9185	High Similarity	NPD1552	Clinical (unspecified phase)
0.9118	High Similarity	NPD1549	Phase 2
0.9065	High Similarity	NPD1511	Approved
0.9037	High Similarity	NPD1510	Phase 2
0.8881	High Similarity	NPD1240	Approved
0.875	High Similarity	NPD1607	Approved
0.8732	High Similarity	NPD7410	Clinical (unspecified phase)
0.8714	High Similarity	NPD3750	Approved
0.8561	High Similarity	NPD1551	Phase 2
0.8561	High Similarity	NPD2796	Approved
0.8531	High Similarity	NPD6799	Approved
0.8514	High Similarity	NPD2801	Approved
0.8496	Intermediate Similarity	NPD1203	Approved
0.8483	Intermediate Similarity	NPD5403	Approved
0.8472	Intermediate Similarity	NPD5401	Approved
0.8446	Intermediate Similarity	NPD1934	Approved
0.8435	Intermediate Similarity	NPD4380	Phase 2
0.8389	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8357	Intermediate Similarity	NPD3748	Approved
0.8344	Intermediate Similarity	NPD7075	Discontinued
0.8344	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD3817	Phase 2
0.8322	Intermediate Similarity	NPD6801	Discontinued
0.831	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8308	Intermediate Similarity	NPD1548	Phase 1
0.8278	Intermediate Similarity	NPD3882	Suspended
0.8267	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8255	Intermediate Similarity	NPD7411	Suspended
0.8212	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8212	Intermediate Similarity	NPD5402	Approved
0.8195	Intermediate Similarity	NPD422	Phase 1
0.8188	Intermediate Similarity	NPD6599	Discontinued
0.8188	Intermediate Similarity	NPD2313	Discontinued
0.8141	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8141	Intermediate Similarity	NPD6166	Phase 2
0.8141	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8134	Intermediate Similarity	NPD9717	Approved
0.8125	Intermediate Similarity	NPD2800	Approved
0.8105	Intermediate Similarity	NPD3749	Approved
0.8101	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8069	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.806	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.8058	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8039	Intermediate Similarity	NPD7768	Phase 2
0.8026	Intermediate Similarity	NPD7819	Suspended
0.8	Intermediate Similarity	NPD1243	Approved
0.8	Intermediate Similarity	NPD6797	Phase 2
0.795	Intermediate Similarity	NPD7251	Discontinued
0.7926	Intermediate Similarity	NPD1610	Phase 2
0.7925	Intermediate Similarity	NPD3818	Discontinued
0.7917	Intermediate Similarity	NPD2935	Discontinued
0.7901	Intermediate Similarity	NPD7808	Phase 3
0.7901	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7883	Intermediate Similarity	NPD3225	Approved
0.7877	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7875	Intermediate Similarity	NPD7054	Approved
0.7867	Intermediate Similarity	NPD920	Approved
0.7862	Intermediate Similarity	NPD2344	Approved
0.7852	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7847	Intermediate Similarity	NPD2799	Discontinued
0.7838	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7834	Intermediate Similarity	NPD6959	Discontinued
0.7826	Intermediate Similarity	NPD2797	Approved
0.7826	Intermediate Similarity	NPD7472	Approved
0.7817	Intermediate Similarity	NPD943	Approved
0.7801	Intermediate Similarity	NPD3268	Approved
0.7801	Intermediate Similarity	NPD1296	Phase 2
0.7799	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7786	Intermediate Similarity	NPD6832	Phase 2
0.7786	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.777	Intermediate Similarity	NPD2798	Approved
0.7737	Intermediate Similarity	NPD1481	Phase 2
0.7724	Intermediate Similarity	NPD4308	Phase 3
0.7716	Intermediate Similarity	NPD7074	Phase 3
0.7714	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7708	Intermediate Similarity	NPD6651	Approved
0.7692	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7664	Intermediate Similarity	NPD1535	Discovery
0.766	Intermediate Similarity	NPD4908	Phase 1
0.7651	Intermediate Similarity	NPD2309	Approved
0.7647	Intermediate Similarity	NPD3226	Approved
0.7639	Intermediate Similarity	NPD447	Suspended
0.7628	Intermediate Similarity	NPD4288	Approved
0.7622	Intermediate Similarity	NPD6559	Discontinued
0.7619	Intermediate Similarity	NPD2346	Discontinued
0.7612	Intermediate Similarity	NPD9493	Approved
0.761	Intermediate Similarity	NPD1247	Approved
0.7603	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7603	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD919	Approved
0.7576	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7571	Intermediate Similarity	NPD3267	Approved
0.7571	Intermediate Similarity	NPD3266	Approved
0.7569	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD1613	Approved
0.7564	Intermediate Similarity	NPD1465	Phase 2
0.7562	Intermediate Similarity	NPD6232	Discontinued
0.7552	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7552	Intermediate Similarity	NPD411	Approved
0.7551	Intermediate Similarity	NPD6099	Approved
0.7551	Intermediate Similarity	NPD6100	Approved
0.7547	Intermediate Similarity	NPD5494	Approved
0.7546	Intermediate Similarity	NPD7286	Phase 2
0.7536	Intermediate Similarity	NPD1201	Approved
0.7531	Intermediate Similarity	NPD7473	Discontinued
0.7519	Intermediate Similarity	NPD1241	Discontinued
0.7518	Intermediate Similarity	NPD1019	Discontinued
0.7517	Intermediate Similarity	NPD1933	Approved
0.7517	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD2532	Approved
0.75	Intermediate Similarity	NPD2534	Approved
0.75	Intermediate Similarity	NPD2533	Approved
0.7483	Intermediate Similarity	NPD7033	Discontinued
0.7467	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD5953	Discontinued
0.7455	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7448	Intermediate Similarity	NPD4307	Phase 2
0.7447	Intermediate Similarity	NPD1470	Approved
0.7431	Intermediate Similarity	NPD3764	Approved
0.7431	Intermediate Similarity	NPD6798	Discontinued
0.7413	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD3926	Phase 2
0.74	Intermediate Similarity	NPD2654	Approved
0.7379	Intermediate Similarity	NPD6233	Phase 2
0.7372	Intermediate Similarity	NPD9545	Approved
0.7362	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7357	Intermediate Similarity	NPD1608	Approved
0.7351	Intermediate Similarity	NPD4628	Phase 3
0.7325	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7324	Intermediate Similarity	NPD1164	Approved
0.732	Intermediate Similarity	NPD7390	Discontinued
0.7285	Intermediate Similarity	NPD1652	Phase 2
0.7279	Intermediate Similarity	NPD230	Phase 1
0.7279	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD5124	Phase 1
0.7273	Intermediate Similarity	NPD9266	Approved
0.7273	Intermediate Similarity	NPD74	Approved
0.7273	Intermediate Similarity	NPD3751	Discontinued
0.7267	Intermediate Similarity	NPD1471	Phase 3
0.7257	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD1894	Discontinued
0.7241	Intermediate Similarity	NPD4625	Phase 3
0.7241	Intermediate Similarity	NPD4360	Phase 2
0.7241	Intermediate Similarity	NPD4363	Phase 3
0.7229	Intermediate Similarity	NPD5844	Phase 1
0.7197	Intermediate Similarity	NPD9267	Approved
0.7197	Intermediate Similarity	NPD9264	Approved
0.7197	Intermediate Similarity	NPD9263	Approved
0.719	Intermediate Similarity	NPD2354	Approved
0.7183	Intermediate Similarity	NPD4749	Approved
0.717	Intermediate Similarity	NPD6844	Discontinued
0.7162	Intermediate Similarity	NPD4340	Discontinued
0.7162	Intermediate Similarity	NPD6355	Discontinued
0.7143	Intermediate Similarity	NPD17	Approved
0.7143	Intermediate Similarity	NPD7440	Discontinued
0.7134	Intermediate Similarity	NPD3787	Discontinued
0.7121	Intermediate Similarity	NPD968	Approved
0.7115	Intermediate Similarity	NPD5049	Phase 3
0.7113	Intermediate Similarity	NPD3972	Approved
0.711	Intermediate Similarity	NPD4287	Approved
0.7103	Intermediate Similarity	NPD2861	Phase 2
0.7102	Intermediate Similarity	NPD4361	Phase 2
0.7102	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD5405	Approved
0.7086	Intermediate Similarity	NPD5404	Approved
0.7086	Intermediate Similarity	NPD5408	Approved
0.7086	Intermediate Similarity	NPD5406	Approved
0.7083	Intermediate Similarity	NPD1729	Discontinued
0.7081	Intermediate Similarity	NPD2296	Approved
0.707	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD5940	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD2403	Approved
0.7039	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD2353	Approved
0.7027	Intermediate Similarity	NPD4062	Phase 3
0.7025	Intermediate Similarity	NPD1653	Approved
0.7014	Intermediate Similarity	NPD1876	Approved
0.7007	Intermediate Similarity	NPD3027	Phase 3
0.6994	Remote Similarity	NPD6971	Discontinued
0.6987	Remote Similarity	NPD7212	Phase 2
0.6987	Remote Similarity	NPD7213	Phase 3
0.6981	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD9281	Approved
0.6947	Remote Similarity	NPD846	Approved
0.6947	Remote Similarity	NPD940	Approved
0.6943	Remote Similarity	NPD7447	Phase 1
0.6943	Remote Similarity	NPD4661	Approved
0.6943	Remote Similarity	NPD4662	Approved
0.694	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD6585	Discontinued
0.6934	Remote Similarity	NPD5535	Approved
0.6932	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD5711	Approved
0.6928	Remote Similarity	NPD5710	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