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: NPC141934

*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
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	>	100000.0	nM	PMID[551390]

☑ 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 NPC141934 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	381
0.1-0.2	1661
0.2-0.3	3674
0.3-0.4	9819
0.4-0.5	8613
0.5-0.6	3558
0.6-0.7	7491
0.7-0.8	6308
0.8-0.85	1034
0.85-0.9	141
0.9-0.95	15
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9773	High Similarity	NPC1268
0.9481	High Similarity	NPC124365
0.9394	High Similarity	NPC1249
0.9275	High Similarity	NPC19896
0.9147	High Similarity	NPC103540
0.9143	High Similarity	NPC300540
0.913	High Similarity	NPC69755
0.9084	High Similarity	NPC282923
0.9078	High Similarity	NPC190648
0.9078	High Similarity	NPC312929
0.9078	High Similarity	NPC245584
0.9078	High Similarity	NPC118027
0.9078	High Similarity	NPC126767
0.9078	High Similarity	NPC56433
0.9078	High Similarity	NPC289042
0.9037	High Similarity	NPC281513
0.9037	High Similarity	NPC22222
0.9021	High Similarity	NPC255641
0.9021	High Similarity	NPC290954
0.9015	High Similarity	NPC57552
0.9015	High Similarity	NPC99731
0.8992	High Similarity	NPC375356
0.8958	High Similarity	NPC302783
0.8958	High Similarity	NPC473201
0.8947	High Similarity	NPC475741
0.8936	High Similarity	NPC160777
0.8936	High Similarity	NPC73416
0.8936	High Similarity	NPC478019
0.8931	High Similarity	NPC3224
0.8915	High Similarity	NPC300274
0.8889	High Similarity	NPC147735
0.8889	High Similarity	NPC294646
0.8889	High Similarity	NPC470568
0.8881	High Similarity	NPC205360
0.8881	High Similarity	NPC205992
0.8865	High Similarity	NPC89664
0.8865	High Similarity	NPC274085
0.8865	High Similarity	NPC475201
0.8857	High Similarity	NPC49108
0.8846	High Similarity	NPC182646
0.8836	High Similarity	NPC208806
0.8828	High Similarity	NPC470569
0.8819	High Similarity	NPC70764
0.8815	High Similarity	NPC70622
0.8811	High Similarity	NPC71055
0.8794	High Similarity	NPC53016
0.8794	High Similarity	NPC476473
0.8788	High Similarity	NPC96915
0.8779	High Similarity	NPC173978
0.8779	High Similarity	NPC142956
0.8777	High Similarity	NPC26924
0.8776	High Similarity	NPC66508
0.8776	High Similarity	NPC226656
0.8767	High Similarity	NPC312338
0.8767	High Similarity	NPC149889
0.8767	High Similarity	NPC40356
0.8767	High Similarity	NPC154683
0.875	High Similarity	NPC115458
0.8732	High Similarity	NPC193703
0.8732	High Similarity	NPC477409
0.8732	High Similarity	NPC21599
0.8723	High Similarity	NPC182255
0.8723	High Similarity	NPC94076
0.8723	High Similarity	NPC474300
0.8722	High Similarity	NPC470841
0.8722	High Similarity	NPC45537
0.8714	High Similarity	NPC315578
0.8707	High Similarity	NPC107109
0.8705	High Similarity	NPC61590
0.8699	High Similarity	NPC39819
0.869	High Similarity	NPC226578
0.869	High Similarity	NPC329933
0.8681	High Similarity	NPC34802
0.8676	High Similarity	NPC309430
0.8671	High Similarity	NPC49282
0.8667	High Similarity	NPC199253
0.8667	High Similarity	NPC136588
0.8662	High Similarity	NPC167663
0.8662	High Similarity	NPC84266
0.8658	High Similarity	NPC178976
0.8657	High Similarity	NPC165257
0.8657	High Similarity	NPC48248
0.8652	High Similarity	NPC145673
0.8647	High Similarity	NPC231774
0.8647	High Similarity	NPC177925
0.8643	High Similarity	NPC477408
0.8643	High Similarity	NPC223336
0.8643	High Similarity	NPC295339
0.863	High Similarity	NPC470107
0.8623	High Similarity	NPC283088
0.8621	High Similarity	NPC172329
0.8621	High Similarity	NPC5537
0.8621	High Similarity	NPC2569
0.8603	High Similarity	NPC141549
0.8601	High Similarity	NPC48762
0.86	High Similarity	NPC324736
0.8593	High Similarity	NPC146647
0.8593	High Similarity	NPC34414
0.8592	High Similarity	NPC40118
0.8592	High Similarity	NPC232021
0.8592	High Similarity	NPC126534
0.8591	High Similarity	NPC14561
0.8591	High Similarity	NPC77807
0.8591	High Similarity	NPC5379
0.8582	High Similarity	NPC472366
0.8581	High Similarity	NPC214632
0.8571	High Similarity	NPC212767
0.8571	High Similarity	NPC118427
0.8562	High Similarity	NPC37220
0.8562	High Similarity	NPC80370
0.8562	High Similarity	NPC10027
0.8562	High Similarity	NPC65775
0.8561	High Similarity	NPC474813
0.8561	High Similarity	NPC272268
0.8552	High Similarity	NPC119767
0.8552	High Similarity	NPC7943
0.8552	High Similarity	NPC123202
0.8552	High Similarity	NPC478018
0.8552	High Similarity	NPC22005
0.8551	High Similarity	NPC44437
0.8551	High Similarity	NPC288089
0.8551	High Similarity	NPC274876
0.8543	High Similarity	NPC284495
0.8542	High Similarity	NPC469764
0.8542	High Similarity	NPC28632
0.8542	High Similarity	NPC34482
0.854	High Similarity	NPC58685
0.8538	High Similarity	NPC285829
0.8538	High Similarity	NPC206778
0.8533	High Similarity	NPC37543
0.8533	High Similarity	NPC199463
0.8531	High Similarity	NPC3732
0.8531	High Similarity	NPC310340
0.8531	High Similarity	NPC66593
0.8529	High Similarity	NPC278787
0.8529	High Similarity	NPC31799
0.8521	High Similarity	NPC275734
0.8521	High Similarity	NPC84273
0.8521	High Similarity	NPC265178
0.8521	High Similarity	NPC101366
0.8519	High Similarity	NPC237225
0.8514	High Similarity	NPC137125
0.8514	High Similarity	NPC164912
0.8514	High Similarity	NPC281272
0.8511	High Similarity	NPC309154
0.8511	High Similarity	NPC279668
0.8511	High Similarity	NPC278323
0.8511	High Similarity	NPC472368
0.8511	High Similarity	NPC299405
0.8511	High Similarity	NPC55162
0.8511	High Similarity	NPC470407
0.8511	High Similarity	NPC90665
0.8511	High Similarity	NPC12175
0.8511	High Similarity	NPC18457
0.8511	High Similarity	NPC476477
0.8511	High Similarity	NPC111422
0.8511	High Similarity	NPC216312
0.8511	High Similarity	NPC306835
0.8511	High Similarity	NPC29771
0.8511	High Similarity	NPC471602
0.8511	High Similarity	NPC256463
0.8503	High Similarity	NPC202595
0.8503	High Similarity	NPC205766
0.8503	High Similarity	NPC295036
0.85	High Similarity	NPC473391
0.85	High Similarity	NPC472364
0.85	High Similarity	NPC245923
0.85	High Similarity	NPC53206
0.85	High Similarity	NPC476333
0.85	High Similarity	NPC87545
0.85	High Similarity	NPC235428
0.85	High Similarity	NPC53414
0.85	High Similarity	NPC472367
0.85	High Similarity	NPC193792
0.8496	Intermediate Similarity	NPC56332
0.8493	Intermediate Similarity	NPC27221
0.8493	Intermediate Similarity	NPC7025
0.8493	Intermediate Similarity	NPC216624
0.8493	Intermediate Similarity	NPC256672
0.8493	Intermediate Similarity	NPC472056
0.8487	Intermediate Similarity	NPC311740
0.8485	Intermediate Similarity	NPC307174
0.8483	Intermediate Similarity	NPC163846
0.8483	Intermediate Similarity	NPC225173
0.8483	Intermediate Similarity	NPC147250
0.8483	Intermediate Similarity	NPC469758
0.8483	Intermediate Similarity	NPC470570
0.8478	Intermediate Similarity	NPC52407
0.8478	Intermediate Similarity	NPC314048
0.8478	Intermediate Similarity	NPC225051
0.8478	Intermediate Similarity	NPC254603
0.8467	Intermediate Similarity	NPC301717
0.8467	Intermediate Similarity	NPC478223
0.8467	Intermediate Similarity	NPC244699
0.8462	Intermediate Similarity	NPC103752
0.8462	Intermediate Similarity	NPC250755
0.8462	Intermediate Similarity	NPC55832
0.8462	Intermediate Similarity	NPC26051
0.8462	Intermediate Similarity	NPC268204
0.8462	Intermediate Similarity	NPC52789

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 NPC141934 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	367
0.1-0.2	975
0.2-0.3	1346
0.3-0.4	2517
0.4-0.5	2039
0.5-0.6	1225
0.6-0.7	510
0.7-0.8	151
0.8-0.85	17
0.85-0.9	2
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9147	High Similarity	NPD1470	Approved
0.8837	High Similarity	NPD1201	Approved
0.8819	High Similarity	NPD3226	Approved
0.8571	High Similarity	NPD2346	Discontinued
0.8429	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.8429	Intermediate Similarity	NPD1510	Phase 2
0.8417	Intermediate Similarity	NPD1607	Approved
0.8406	Intermediate Similarity	NPD1240	Approved
0.8239	Intermediate Similarity	NPD2935	Discontinued
0.8235	Intermediate Similarity	NPD2798	Approved
0.8231	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.8194	Intermediate Similarity	NPD6232	Discontinued
0.8153	Intermediate Similarity	NPD7473	Discontinued
0.8129	Intermediate Similarity	NPD2313	Discontinued
0.8125	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD1549	Phase 2
0.8092	Intermediate Similarity	NPD7819	Suspended
0.8056	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8056	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8056	Intermediate Similarity	NPD2344	Approved
0.8042	Intermediate Similarity	NPD2799	Discontinued
0.8041	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8014	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8014	Intermediate Similarity	NPD3750	Approved
0.8	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD3764	Approved
0.7986	Intermediate Similarity	NPD1551	Phase 2
0.7945	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD1471	Phase 3
0.7919	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7899	Intermediate Similarity	NPD1203	Approved
0.7898	Intermediate Similarity	NPD6959	Discontinued
0.7891	Intermediate Similarity	NPD7003	Approved
0.7862	Intermediate Similarity	NPD5404	Approved
0.7862	Intermediate Similarity	NPD5405	Approved
0.7862	Intermediate Similarity	NPD5406	Approved
0.7862	Intermediate Similarity	NPD5408	Approved
0.7857	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD1511	Approved
0.7838	Intermediate Similarity	NPD2309	Approved
0.7826	Intermediate Similarity	NPD1876	Approved
0.7826	Intermediate Similarity	NPD1283	Approved
0.7821	Intermediate Similarity	NPD3749	Approved
0.7806	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.78	Intermediate Similarity	NPD2532	Approved
0.78	Intermediate Similarity	NPD2534	Approved
0.78	Intermediate Similarity	NPD2533	Approved
0.7792	Intermediate Similarity	NPD1934	Approved
0.7778	Intermediate Similarity	NPD1651	Approved
0.7778	Intermediate Similarity	NPD4380	Phase 2
0.7756	Intermediate Similarity	NPD7768	Phase 2
0.7748	Intermediate Similarity	NPD1512	Approved
0.7742	Intermediate Similarity	NPD2801	Approved
0.774	Intermediate Similarity	NPD2796	Approved
0.7727	Intermediate Similarity	NPD7411	Suspended
0.7712	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD8312	Approved
0.7697	Intermediate Similarity	NPD8313	Approved
0.7687	Intermediate Similarity	NPD9493	Approved
0.7681	Intermediate Similarity	NPD9717	Approved
0.7681	Intermediate Similarity	NPD1608	Approved
0.7671	Intermediate Similarity	NPD3748	Approved
0.7643	Intermediate Similarity	NPD3882	Suspended
0.7639	Intermediate Similarity	NPD943	Approved
0.7622	Intermediate Similarity	NPD411	Approved
0.7616	Intermediate Similarity	NPD7390	Discontinued
0.7609	Intermediate Similarity	NPD1281	Approved
0.7595	Intermediate Similarity	NPD7075	Discontinued
0.7588	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD447	Suspended
0.7574	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7566	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7554	Intermediate Similarity	NPD3972	Approved
0.7551	Intermediate Similarity	NPD4308	Phase 3
0.7533	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7533	Intermediate Similarity	NPD4628	Phase 3
0.7531	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD6273	Approved
0.75	Intermediate Similarity	NPD6100	Approved
0.75	Intermediate Similarity	NPD6099	Approved
0.7484	Intermediate Similarity	NPD7458	Discontinued
0.7483	Intermediate Similarity	NPD6832	Phase 2
0.7468	Intermediate Similarity	NPD5402	Approved
0.7467	Intermediate Similarity	NPD2800	Approved
0.7466	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7464	Intermediate Similarity	NPD17	Approved
0.7464	Intermediate Similarity	NPD4626	Approved
0.7439	Intermediate Similarity	NPD7177	Discontinued
0.7436	Intermediate Similarity	NPD6599	Discontinued
0.7431	Intermediate Similarity	NPD4625	Phase 3
0.7423	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD6166	Phase 2
0.7423	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD2797	Approved
0.7394	Intermediate Similarity	NPD5844	Phase 1
0.7394	Intermediate Similarity	NPD1164	Approved
0.7391	Intermediate Similarity	NPD5494	Approved
0.7386	Intermediate Similarity	NPD6799	Approved
0.7379	Intermediate Similarity	NPD3268	Approved
0.7376	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7375	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD6559	Discontinued
0.7355	Intermediate Similarity	NPD5403	Approved
0.7342	Intermediate Similarity	NPD6844	Discontinued
0.7342	Intermediate Similarity	NPD6801	Discontinued
0.7338	Intermediate Similarity	NPD5401	Approved
0.7338	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD3019	Approved
0.7333	Intermediate Similarity	NPD3818	Discontinued
0.732	Intermediate Similarity	NPD3300	Phase 2
0.7319	Intermediate Similarity	NPD9545	Approved
0.7315	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD6651	Approved
0.7296	Intermediate Similarity	NPD1465	Phase 2
0.7292	Intermediate Similarity	NPD9494	Approved
0.7288	Intermediate Similarity	NPD6779	Approved
0.7288	Intermediate Similarity	NPD6782	Approved
0.7288	Intermediate Similarity	NPD6780	Approved
0.7288	Intermediate Similarity	NPD6778	Approved
0.7288	Intermediate Similarity	NPD6777	Approved
0.7288	Intermediate Similarity	NPD6776	Approved
0.7288	Intermediate Similarity	NPD6781	Approved
0.7279	Intermediate Similarity	NPD4307	Phase 2
0.7273	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD8150	Discontinued
0.725	Intermediate Similarity	NPD2296	Approved
0.725	Intermediate Similarity	NPD3817	Phase 2
0.7244	Intermediate Similarity	NPD920	Approved
0.7237	Intermediate Similarity	NPD1243	Approved
0.7233	Intermediate Similarity	NPD37	Approved
0.723	Intermediate Similarity	NPD1933	Approved
0.7229	Intermediate Similarity	NPD3751	Discontinued
0.7214	Intermediate Similarity	NPD2932	Approved
0.7206	Intermediate Similarity	NPD1241	Discontinued
0.7202	Intermediate Similarity	NPD5953	Discontinued
0.72	Intermediate Similarity	NPD7033	Discontinued
0.7195	Intermediate Similarity	NPD5710	Approved
0.7195	Intermediate Similarity	NPD5711	Approved
0.7185	Intermediate Similarity	NPD1609	Clinical (unspecified phase)
0.7167	Intermediate Similarity	NPD7697	Approved
0.7167	Intermediate Similarity	NPD7698	Approved
0.7167	Intermediate Similarity	NPD7696	Phase 3
0.7167	Intermediate Similarity	NPD7435	Discontinued
0.7162	Intermediate Similarity	NPD2979	Phase 3
0.7162	Intermediate Similarity	NPD4060	Phase 1
0.7153	Intermediate Similarity	NPD3267	Approved
0.7153	Intermediate Similarity	NPD3266	Approved
0.7152	Intermediate Similarity	NPD3926	Phase 2
0.7143	Intermediate Similarity	NPD5691	Approved
0.7143	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7074	Phase 3
0.7143	Intermediate Similarity	NPD5616	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7127	Intermediate Similarity	NPD7871	Phase 2
0.7127	Intermediate Similarity	NPD7870	Phase 2
0.7123	Intermediate Similarity	NPD4908	Phase 1
0.7117	Intermediate Similarity	NPD6234	Discontinued
0.7115	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD1611	Approved
0.7113	Intermediate Similarity	NPD1610	Phase 2
0.7111	Intermediate Similarity	NPD6823	Phase 2
0.7103	Intermediate Similarity	NPD1019	Discontinued
0.7099	Intermediate Similarity	NPD4966	Approved
0.7099	Intermediate Similarity	NPD4967	Phase 2
0.7099	Intermediate Similarity	NPD4965	Approved
0.7097	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD8032	Phase 2
0.7092	Intermediate Similarity	NPD1778	Approved
0.709	Intermediate Similarity	NPD74	Approved
0.709	Intermediate Similarity	NPD9266	Approved
0.7086	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD3225	Approved
0.7083	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD7054	Approved
0.7081	Intermediate Similarity	NPD5760	Phase 2
0.7081	Intermediate Similarity	NPD5761	Phase 2
0.7078	Intermediate Similarity	NPD8166	Discontinued
0.7075	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD2861	Phase 2
0.7052	Intermediate Similarity	NPD8434	Phase 2
0.7044	Intermediate Similarity	NPD2649	Approved
0.7044	Intermediate Similarity	NPD2651	Approved
0.7041	Intermediate Similarity	NPD7472	Approved
0.7039	Intermediate Similarity	NPD4477	Approved
0.7039	Intermediate Similarity	NPD4476	Approved
0.7037	Intermediate Similarity	NPD4288	Approved
0.7032	Intermediate Similarity	NPD3295	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD1247	Approved
0.7029	Intermediate Similarity	NPD5951	Approved
0.7027	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD6798	Discontinued
0.7024	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7015	Intermediate Similarity	NPD9267	Approved
0.7015	Intermediate Similarity	NPD9263	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