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: NPC314048

*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
Kd	2

Activity Type	# Activity
Individual Protein	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT5886	Individual Protein	ELAV-like protein 1	Homo sapiens	Kd	=	90.0	nM	PMID[464830]
NPT5886	Individual Protein	ELAV-like protein 1	Homo sapiens	Kd	=	85.0	nM	PMID[464830]

☑ 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 NPC314048 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	316
0.1-0.2	1420
0.2-0.3	3092
0.3-0.4	8427
0.4-0.5	10986
0.5-0.6	4868
0.6-0.7	7908
0.7-0.8	5035
0.8-0.85	464
0.85-0.9	151
0.9-0.95	29
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9308	High Similarity	NPC70622
0.9286	High Similarity	NPC152525
0.9286	High Similarity	NPC68756
0.9237	High Similarity	NPC52407
0.9225	High Similarity	NPC99731
0.9191	High Similarity	NPC474961
0.9154	High Similarity	NPC136588
0.9154	High Similarity	NPC199253
0.9147	High Similarity	NPC282923
0.9134	High Similarity	NPC173978
0.9118	High Similarity	NPC305845
0.9118	High Similarity	NPC204045
0.9111	High Similarity	NPC190457
0.9104	High Similarity	NPC305060
0.9098	High Similarity	NPC283088
0.9084	High Similarity	NPC205992
0.9084	High Similarity	NPC474517
0.9084	High Similarity	NPC72669
0.9058	High Similarity	NPC471906
0.9058	High Similarity	NPC244691
0.9051	High Similarity	NPC135524
0.9	High Similarity	NPC48248
0.8984	High Similarity	NPC74507
0.8984	High Similarity	NPC234890
0.8947	High Similarity	NPC267205
0.8939	High Similarity	NPC41847
0.8915	High Similarity	NPC103540
0.8913	High Similarity	NPC469520
0.8913	High Similarity	NPC85310
0.8897	High Similarity	NPC141368
0.8889	High Similarity	NPC474813
0.8889	High Similarity	NPC315275
0.8889	High Similarity	NPC254847
0.8864	High Similarity	NPC31799
0.8837	High Similarity	NPC142956
0.8832	High Similarity	NPC143438
0.8824	High Similarity	NPC245923
0.8824	High Similarity	NPC53414
0.8824	High Similarity	NPC471905
0.8824	High Similarity	NPC53206
0.8806	High Similarity	NPC115458
0.8797	High Similarity	NPC93015
0.8797	High Similarity	NPC85342
0.8797	High Similarity	NPC244699
0.8786	High Similarity	NPC48762
0.876	High Similarity	NPC375356
0.8759	High Similarity	NPC61398
0.8759	High Similarity	NPC13715
0.8759	High Similarity	NPC416
0.875	High Similarity	NPC272268
0.875	High Similarity	NPC191976
0.8741	High Similarity	NPC202225
0.8741	High Similarity	NPC288089
0.8741	High Similarity	NPC50924
0.874	High Similarity	NPC7151
0.874	High Similarity	NPC473662
0.874	High Similarity	NPC216297
0.8732	High Similarity	NPC290194
0.8731	High Similarity	NPC242358
0.8731	High Similarity	NPC246693
0.8731	High Similarity	NPC110609
0.8723	High Similarity	NPC34482
0.8722	High Similarity	NPC55949
0.8722	High Similarity	NPC147757
0.8712	High Similarity	NPC247250
0.8712	High Similarity	NPC767
0.8705	High Similarity	NPC187843
0.8705	High Similarity	NPC91019
0.8705	High Similarity	NPC110810
0.8705	High Similarity	NPC246638
0.8705	High Similarity	NPC106519
0.8702	High Similarity	NPC96915
0.8702	High Similarity	NPC3224
0.8696	High Similarity	NPC242994
0.8696	High Similarity	NPC138099
0.8686	High Similarity	NPC53001
0.8682	High Similarity	NPC300274
0.8667	High Similarity	NPC53896
0.8667	High Similarity	NPC225051
0.8662	High Similarity	NPC470570
0.8662	High Similarity	NPC285122
0.8662	High Similarity	NPC143685
0.8657	High Similarity	NPC471851
0.8652	High Similarity	NPC21599
0.8652	High Similarity	NPC10764
0.8652	High Similarity	NPC477913
0.8652	High Similarity	NPC193703
0.8647	High Similarity	NPC34414
0.8647	High Similarity	NPC146647
0.8647	High Similarity	NPC278928
0.8643	High Similarity	NPC239136
0.8643	High Similarity	NPC73061
0.8643	High Similarity	NPC19631
0.8633	High Similarity	NPC181560
0.8633	High Similarity	NPC169452
0.8623	High Similarity	NPC87723
0.8613	High Similarity	NPC86524
0.8613	High Similarity	NPC155211
0.8611	High Similarity	NPC477221
0.8603	High Similarity	NPC161964
0.8603	High Similarity	NPC12070
0.8603	High Similarity	NPC472262
0.8603	High Similarity	NPC474394
0.8603	High Similarity	NPC44437
0.8603	High Similarity	NPC287604
0.8593	High Similarity	NPC478190
0.8593	High Similarity	NPC58685
0.8592	High Similarity	NPC68441
0.8592	High Similarity	NPC170055
0.8571	High Similarity	NPC290550
0.8571	High Similarity	NPC124365
0.8561	High Similarity	NPC1268
0.8561	High Similarity	NPC26924
0.8561	High Similarity	NPC160499
0.8552	High Similarity	NPC147735
0.8551	High Similarity	NPC475957
0.855	High Similarity	NPC181334
0.854	High Similarity	NPC80035
0.854	High Similarity	NPC258502
0.854	High Similarity	NPC161632
0.854	High Similarity	NPC249272
0.8538	High Similarity	NPC307174
0.8531	High Similarity	NPC472134
0.8531	High Similarity	NPC147250
0.8531	High Similarity	NPC300540
0.8529	High Similarity	NPC114183
0.8529	High Similarity	NPC78307
0.8521	High Similarity	NPC48130
0.8521	High Similarity	NPC300684
0.8521	High Similarity	NPC227841
0.8521	High Similarity	NPC79627
0.8521	High Similarity	NPC218866
0.8521	High Similarity	NPC29932
0.8521	High Similarity	NPC84568
0.8511	High Similarity	NPC193555
0.8511	High Similarity	NPC137649
0.8507	High Similarity	NPC276238
0.8503	High Similarity	NPC472211
0.85	High Similarity	NPC315578
0.85	High Similarity	NPC471853
0.8493	Intermediate Similarity	NPC470569
0.8489	Intermediate Similarity	NPC206207
0.8489	Intermediate Similarity	NPC4214
0.8485	Intermediate Similarity	NPC131799
0.8485	Intermediate Similarity	NPC87985
0.8478	Intermediate Similarity	NPC141934
0.8473	Intermediate Similarity	NPC471187
0.8472	Intermediate Similarity	NPC52161
0.8472	Intermediate Similarity	NPC472135
0.8472	Intermediate Similarity	NPC162751
0.8472	Intermediate Similarity	NPC119767
0.8472	Intermediate Similarity	NPC37709
0.8467	Intermediate Similarity	NPC166480
0.8467	Intermediate Similarity	NPC282780
0.8467	Intermediate Similarity	NPC270899
0.8467	Intermediate Similarity	NPC474519
0.8456	Intermediate Similarity	NPC17843
0.8456	Intermediate Similarity	NPC309430
0.8451	Intermediate Similarity	NPC296752
0.8444	Intermediate Similarity	NPC475741
0.8444	Intermediate Similarity	NPC62219
0.8444	Intermediate Similarity	NPC198305
0.8444	Intermediate Similarity	NPC108129
0.8444	Intermediate Similarity	NPC31539
0.844	Intermediate Similarity	NPC477275
0.8438	Intermediate Similarity	NPC41567
0.8433	Intermediate Similarity	NPC96024
0.8429	Intermediate Similarity	NPC114620
0.8429	Intermediate Similarity	NPC103337
0.8425	Intermediate Similarity	NPC290954
0.8425	Intermediate Similarity	NPC470568
0.8425	Intermediate Similarity	NPC255641
0.8425	Intermediate Similarity	NPC202595
0.8421	Intermediate Similarity	NPC49647
0.8421	Intermediate Similarity	NPC295202
0.8421	Intermediate Similarity	NPC227741
0.8421	Intermediate Similarity	NPC136342
0.8421	Intermediate Similarity	NPC472047
0.8421	Intermediate Similarity	NPC231774
0.8417	Intermediate Similarity	NPC62272
0.8417	Intermediate Similarity	NPC147418
0.8414	Intermediate Similarity	NPC106524
0.8414	Intermediate Similarity	NPC290695
0.8414	Intermediate Similarity	NPC142846
0.8409	Intermediate Similarity	NPC199273
0.8403	Intermediate Similarity	NPC314437
0.8403	Intermediate Similarity	NPC136878
0.8397	Intermediate Similarity	NPC176208
0.8397	Intermediate Similarity	NPC91478
0.8394	Intermediate Similarity	NPC294226
0.8394	Intermediate Similarity	NPC40524
0.8394	Intermediate Similarity	NPC59459
0.8394	Intermediate Similarity	NPC213485
0.8394	Intermediate Similarity	NPC139074
0.838	Intermediate Similarity	NPC94076
0.838	Intermediate Similarity	NPC182255
0.838	Intermediate Similarity	NPC308572
0.838	Intermediate Similarity	NPC474300
0.838	Intermediate Similarity	NPC248068
0.8378	Intermediate Similarity	NPC182921

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 NPC314048 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	290
0.1-0.2	931
0.2-0.3	1420
0.3-0.4	2662
0.4-0.5	2155
0.5-0.6	1124
0.6-0.7	485
0.7-0.8	76
0.8-0.85	3
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8915	High Similarity	NPD1470	Approved
0.8898	High Similarity	NPD1201	Approved
0.8889	High Similarity	NPD1509	Clinical (unspecified phase)
0.8592	High Similarity	NPD7422	Clinical (unspecified phase)
0.8521	High Similarity	NPD7390	Discontinued
0.8417	Intermediate Similarity	NPD5405	Approved
0.8417	Intermediate Similarity	NPD5406	Approved
0.8417	Intermediate Similarity	NPD5408	Approved
0.8417	Intermediate Similarity	NPD5404	Approved
0.8	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7935	Intermediate Similarity	NPD6959	Discontinued
0.7867	Intermediate Similarity	NPD3226	Approved
0.7847	Intermediate Similarity	NPD2346	Discontinued
0.781	Intermediate Similarity	NPD1164	Approved
0.7801	Intermediate Similarity	NPD943	Approved
0.7771	Intermediate Similarity	NPD6232	Discontinued
0.7736	Intermediate Similarity	NPD7473	Discontinued
0.7655	Intermediate Similarity	NPD2935	Discontinued
0.763	Intermediate Similarity	NPD3019	Approved
0.76	Intermediate Similarity	NPD2532	Approved
0.76	Intermediate Similarity	NPD2534	Approved
0.76	Intermediate Similarity	NPD2533	Approved
0.7586	Intermediate Similarity	NPD1510	Phase 2
0.7586	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD1607	Approved
0.7548	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7535	Intermediate Similarity	NPD3764	Approved
0.75	Intermediate Similarity	NPD2932	Approved
0.7483	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7482	Intermediate Similarity	NPD1283	Approved
0.7468	Intermediate Similarity	NPD4380	Phase 2
0.7467	Intermediate Similarity	NPD3300	Phase 2
0.745	Intermediate Similarity	NPD7003	Approved
0.7442	Intermediate Similarity	NPD2342	Discontinued
0.7436	Intermediate Similarity	NPD7819	Suspended
0.7432	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD1549	Phase 2
0.7431	Intermediate Similarity	NPD1240	Approved
0.7426	Intermediate Similarity	NPD1651	Approved
0.7403	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD1934	Approved
0.7347	Intermediate Similarity	NPD2799	Discontinued
0.7317	Intermediate Similarity	NPD5844	Phase 1
0.7305	Intermediate Similarity	NPD8313	Approved
0.7305	Intermediate Similarity	NPD8312	Approved
0.7299	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7293	Intermediate Similarity	NPD7635	Approved
0.7292	Intermediate Similarity	NPD2313	Discontinued
0.7289	Intermediate Similarity	NPD6559	Discontinued
0.7278	Intermediate Similarity	NPD8150	Discontinued
0.7267	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7266	Intermediate Similarity	NPD1281	Approved
0.7248	Intermediate Similarity	NPD2344	Approved
0.7241	Intermediate Similarity	NPD6663	Approved
0.7233	Intermediate Similarity	NPD7768	Phase 2
0.723	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD3091	Approved
0.7219	Intermediate Similarity	NPD3400	Discontinued
0.7209	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7203	Intermediate Similarity	NPD5736	Approved
0.7194	Intermediate Similarity	NPD3026	Approved
0.7194	Intermediate Similarity	NPD3023	Approved
0.719	Intermediate Similarity	NPD1511	Approved
0.7185	Intermediate Similarity	NPD5951	Approved
0.7183	Intermediate Similarity	NPD3094	Phase 2
0.7174	Intermediate Similarity	NPD3025	Approved
0.7174	Intermediate Similarity	NPD3024	Approved
0.7143	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3092	Approved
0.7134	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD6166	Phase 2
0.7134	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD2798	Approved
0.7107	Intermediate Similarity	NPD2801	Approved
0.7105	Intermediate Similarity	NPD3750	Approved
0.7105	Intermediate Similarity	NPD4628	Phase 3
0.7097	Intermediate Similarity	NPD6273	Approved
0.7097	Intermediate Similarity	NPD1512	Approved
0.7089	Intermediate Similarity	NPD7411	Suspended
0.7081	Intermediate Similarity	NPD3749	Approved
0.7081	Intermediate Similarity	NPD7075	Discontinued
0.708	Intermediate Similarity	NPD9493	Approved
0.7077	Intermediate Similarity	NPD1237	Approved
0.7075	Intermediate Similarity	NPD2979	Phase 3
0.707	Intermediate Similarity	NPD7458	Discontinued
0.7067	Intermediate Similarity	NPD1551	Phase 2
0.7067	Intermediate Similarity	NPD2796	Approved
0.7059	Intermediate Similarity	NPD2309	Approved
0.7044	Intermediate Similarity	NPD37	Approved
0.7039	Intermediate Similarity	NPD2800	Approved
0.703	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD6534	Approved
0.7029	Intermediate Similarity	NPD6535	Approved
0.7012	Intermediate Similarity	NPD5710	Approved
0.7012	Intermediate Similarity	NPD5711	Approved
0.7	Intermediate Similarity	NPD2286	Discontinued
0.7	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD4626	Approved
0.7	Intermediate Similarity	NPD3095	Discontinued
0.6994	Remote Similarity	NPD5494	Approved
0.6993	Remote Similarity	NPD8166	Discontinued
0.6993	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6992	Remote Similarity	NPD74	Approved
0.6992	Remote Similarity	NPD9266	Approved
0.6986	Remote Similarity	NPD7008	Discontinued
0.6978	Remote Similarity	NPD9545	Approved
0.6975	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD3818	Discontinued
0.6941	Remote Similarity	NPD5034	Approved
0.6941	Remote Similarity	NPD4954	Approved
0.6941	Remote Similarity	NPD5028	Approved
0.6941	Remote Similarity	NPD4955	Approved
0.6941	Remote Similarity	NPD5026	Approved
0.6941	Remote Similarity	NPD36	Approved
0.6937	Remote Similarity	NPD6801	Discontinued
0.6934	Remote Similarity	NPD497	Approved
0.6927	Remote Similarity	NPD6779	Approved
0.6927	Remote Similarity	NPD6776	Approved
0.6927	Remote Similarity	NPD6781	Approved
0.6927	Remote Similarity	NPD6778	Approved
0.6927	Remote Similarity	NPD6782	Approved
0.6927	Remote Similarity	NPD6780	Approved
0.6927	Remote Similarity	NPD6777	Approved
0.6923	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6917	Remote Similarity	NPD9264	Approved
0.6917	Remote Similarity	NPD9263	Approved
0.6917	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6917	Remote Similarity	NPD9267	Approved
0.6914	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD4966	Approved
0.6914	Remote Similarity	NPD3882	Suspended
0.6914	Remote Similarity	NPD4965	Approved
0.6914	Remote Similarity	NPD4967	Phase 2
0.6913	Remote Similarity	NPD230	Phase 1
0.691	Remote Similarity	NPD7699	Phase 2
0.691	Remote Similarity	NPD7700	Phase 2
0.6908	Remote Similarity	NPD1471	Phase 3
0.6908	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD5030	Phase 2
0.6879	Remote Similarity	NPD5038	Approved
0.6879	Remote Similarity	NPD5037	Approved
0.6879	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD6213	Phase 3
0.6875	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD288	Approved
0.6875	Remote Similarity	NPD6212	Phase 3
0.6875	Remote Similarity	NPD1876	Approved
0.6871	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD7074	Phase 3
0.6861	Remote Similarity	NPD496	Approved
0.6861	Remote Similarity	NPD498	Approved
0.6861	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.6861	Remote Similarity	NPD495	Approved
0.6853	Remote Similarity	NPD9269	Phase 2
0.6853	Remote Similarity	NPD3972	Approved
0.6852	Remote Similarity	NPD5402	Approved
0.6851	Remote Similarity	NPD6823	Phase 2
0.6845	Remote Similarity	NPD7177	Discontinued
0.6842	Remote Similarity	NPD2438	Suspended
0.6839	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD6190	Approved
0.6835	Remote Similarity	NPD920	Approved
0.6832	Remote Similarity	NPD6844	Discontinued
0.6829	Remote Similarity	NPD6234	Discontinued
0.6828	Remote Similarity	NPD1203	Approved
0.6824	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD5036	Approved
0.6818	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6815	Remote Similarity	NPD4750	Phase 3
0.6813	Remote Similarity	NPD7696	Phase 3
0.6813	Remote Similarity	NPD6599	Discontinued
0.6813	Remote Similarity	NPD7435	Discontinued
0.6813	Remote Similarity	NPD7697	Approved
0.6813	Remote Similarity	NPD7698	Approved
0.6811	Remote Similarity	NPD8151	Discontinued
0.6809	Remote Similarity	NPD9268	Approved
0.6809	Remote Similarity	NPD5691	Approved
0.6806	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6805	Remote Similarity	NPD7054	Approved
0.6797	Remote Similarity	NPD844	Approved
0.679	Remote Similarity	NPD1465	Phase 2
0.6776	Remote Similarity	NPD8320	Phase 1
0.6776	Remote Similarity	NPD8319	Approved
0.6776	Remote Similarity	NPD7870	Phase 2
0.6776	Remote Similarity	NPD3748	Approved
0.6776	Remote Similarity	NPD7871	Phase 2
0.6769	Remote Similarity	NPD3020	Approved
0.6765	Remote Similarity	NPD7472	Approved
0.6761	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD4625	Phase 3
0.6755	Remote Similarity	NPD6651	Approved
0.6748	Remote Similarity	NPD3817	Phase 2
0.6748	Remote Similarity	NPD8438	Clinical (unspecified phase)

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