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: NPC189371

*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
Potency	3

Activity Type	# Activity
Others	3

Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Potency	n.a.	24336.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	n.a.	10963.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	n.a.	8634.9	nM	PubChem BioAssay data set

☑ 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 NPC189371 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	177
0.1-0.2	1516
0.2-0.3	5558
0.3-0.4	15892
0.4-0.5	13464
0.5-0.6	4557
0.6-0.7	1196
0.7-0.8	302
0.8-0.85	24
0.85-0.9	9
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.92	High Similarity	NPC133050
0.9054	High Similarity	NPC224544
0.9028	High Similarity	NPC108218
0.8846	High Similarity	NPC168855
0.8816	High Similarity	NPC328178
0.875	High Similarity	NPC208302
0.8734	High Similarity	NPC474354
0.8625	High Similarity	NPC474211
0.8608	High Similarity	NPC304538
0.859	High Similarity	NPC329319
0.859	High Similarity	NPC103326
0.859	High Similarity	NPC99394
0.859	High Similarity	NPC87299
0.8481	Intermediate Similarity	NPC477770
0.8462	Intermediate Similarity	NPC117180
0.8333	Intermediate Similarity	NPC164449
0.8333	Intermediate Similarity	NPC192623
0.8333	Intermediate Similarity	NPC184030
0.8313	Intermediate Similarity	NPC1793
0.825	Intermediate Similarity	NPC172984
0.8182	Intermediate Similarity	NPC66655
0.8171	Intermediate Similarity	NPC93843
0.8171	Intermediate Similarity	NPC243166
0.8148	Intermediate Similarity	NPC95429
0.8125	Intermediate Similarity	NPC73637
0.8125	Intermediate Similarity	NPC121478
0.8072	Intermediate Similarity	NPC322387
0.8025	Intermediate Similarity	NPC285773
0.8	Intermediate Similarity	NPC258219
0.8	Intermediate Similarity	NPC123273
0.8	Intermediate Similarity	NPC318325
0.8	Intermediate Similarity	NPC242240
0.7976	Intermediate Similarity	NPC307235
0.7976	Intermediate Similarity	NPC407
0.7976	Intermediate Similarity	NPC329064
0.7976	Intermediate Similarity	NPC23167
0.7975	Intermediate Similarity	NPC170484
0.7901	Intermediate Similarity	NPC283012
0.7901	Intermediate Similarity	NPC475199
0.7882	Intermediate Similarity	NPC25493
0.7882	Intermediate Similarity	NPC113460
0.7882	Intermediate Similarity	NPC27974
0.7875	Intermediate Similarity	NPC127343
0.7875	Intermediate Similarity	NPC121800
0.7857	Intermediate Similarity	NPC155393
0.7857	Intermediate Similarity	NPC197783
0.7831	Intermediate Similarity	NPC99482
0.7826	Intermediate Similarity	NPC300345
0.7826	Intermediate Similarity	NPC120441
0.7826	Intermediate Similarity	NPC65873
0.7826	Intermediate Similarity	NPC212114
0.7816	Intermediate Similarity	NPC304541
0.7816	Intermediate Similarity	NPC306074
0.7805	Intermediate Similarity	NPC44830
0.7791	Intermediate Similarity	NPC86670
0.7791	Intermediate Similarity	NPC70940
0.7791	Intermediate Similarity	NPC177420
0.7791	Intermediate Similarity	NPC274455
0.7791	Intermediate Similarity	NPC280347
0.7763	Intermediate Similarity	NPC155429
0.7746	Intermediate Similarity	NPC135924
0.7746	Intermediate Similarity	NPC210849
0.7746	Intermediate Similarity	NPC248705
0.7746	Intermediate Similarity	NPC150196
0.7746	Intermediate Similarity	NPC54368
0.7738	Intermediate Similarity	NPC175313
0.7738	Intermediate Similarity	NPC286904
0.7738	Intermediate Similarity	NPC248817
0.7727	Intermediate Similarity	NPC210497
0.7727	Intermediate Similarity	NPC147284
0.7727	Intermediate Similarity	NPC3358
0.7727	Intermediate Similarity	NPC306884
0.7727	Intermediate Similarity	NPC162314
0.7727	Intermediate Similarity	NPC55903
0.7727	Intermediate Similarity	NPC94139
0.7701	Intermediate Similarity	NPC79917
0.7701	Intermediate Similarity	NPC55561
0.7701	Intermediate Similarity	NPC192
0.7683	Intermediate Similarity	NPC323103
0.7683	Intermediate Similarity	NPC103387
0.7681	Intermediate Similarity	NPC198841
0.7681	Intermediate Similarity	NPC269586
0.7674	Intermediate Similarity	NPC199567
0.7654	Intermediate Similarity	NPC309279
0.7647	Intermediate Similarity	NPC198747
0.7647	Intermediate Similarity	NPC211237
0.764	Intermediate Similarity	NPC289769
0.764	Intermediate Similarity	NPC27323
0.764	Intermediate Similarity	NPC316301
0.764	Intermediate Similarity	NPC152415
0.7639	Intermediate Similarity	NPC29680
0.7619	Intermediate Similarity	NPC95965
0.7619	Intermediate Similarity	NPC124436
0.7619	Intermediate Similarity	NPC265146
0.7614	Intermediate Similarity	NPC155908
0.7614	Intermediate Similarity	NPC204210
0.7614	Intermediate Similarity	NPC314690
0.7614	Intermediate Similarity	NPC45040
0.7606	Intermediate Similarity	NPC147062
0.76	Intermediate Similarity	NPC78954
0.76	Intermediate Similarity	NPC311343
0.76	Intermediate Similarity	NPC82770
0.76	Intermediate Similarity	NPC239931
0.759	Intermediate Similarity	NPC270507
0.759	Intermediate Similarity	NPC288903
0.7586	Intermediate Similarity	NPC70436
0.7561	Intermediate Similarity	NPC242628
0.7558	Intermediate Similarity	NPC184169
0.7556	Intermediate Similarity	NPC26244
0.7556	Intermediate Similarity	NPC8392
0.7536	Intermediate Similarity	NPC149436
0.7536	Intermediate Similarity	NPC277704
0.7534	Intermediate Similarity	NPC88566
0.7532	Intermediate Similarity	NPC74458
0.7531	Intermediate Similarity	NPC469894
0.7529	Intermediate Similarity	NPC150837
0.7528	Intermediate Similarity	NPC271440
0.7528	Intermediate Similarity	NPC325292
0.7528	Intermediate Similarity	NPC138117
0.75	Intermediate Similarity	NPC246588
0.75	Intermediate Similarity	NPC300017
0.75	Intermediate Similarity	NPC310758
0.75	Intermediate Similarity	NPC317645
0.75	Intermediate Similarity	NPC98880
0.75	Intermediate Similarity	NPC238023
0.7473	Intermediate Similarity	NPC473388
0.7473	Intermediate Similarity	NPC259512
0.7473	Intermediate Similarity	NPC312132
0.7471	Intermediate Similarity	NPC19680
0.747	Intermediate Similarity	NPC106313
0.7465	Intermediate Similarity	NPC8235
0.7465	Intermediate Similarity	NPC64270
0.7444	Intermediate Similarity	NPC128062
0.7444	Intermediate Similarity	NPC151715
0.7444	Intermediate Similarity	NPC76938
0.7444	Intermediate Similarity	NPC245187
0.7436	Intermediate Similarity	NPC285679
0.7432	Intermediate Similarity	NPC32312
0.7432	Intermediate Similarity	NPC155172
0.7432	Intermediate Similarity	NPC198023
0.7419	Intermediate Similarity	NPC72729
0.7416	Intermediate Similarity	NPC270547
0.7416	Intermediate Similarity	NPC231150
0.7416	Intermediate Similarity	NPC128645
0.7412	Intermediate Similarity	NPC475710
0.7412	Intermediate Similarity	NPC294134
0.7403	Intermediate Similarity	NPC95289
0.7391	Intermediate Similarity	NPC225464
0.7391	Intermediate Similarity	NPC79241
0.7391	Intermediate Similarity	NPC6597
0.7391	Intermediate Similarity	NPC474073
0.7391	Intermediate Similarity	NPC77492
0.7386	Intermediate Similarity	NPC172128
0.7386	Intermediate Similarity	NPC98772
0.7386	Intermediate Similarity	NPC258627
0.7381	Intermediate Similarity	NPC146703
0.7363	Intermediate Similarity	NPC313650
0.7363	Intermediate Similarity	NPC222146
0.7363	Intermediate Similarity	NPC21959
0.7363	Intermediate Similarity	NPC144682
0.7363	Intermediate Similarity	NPC274678
0.7363	Intermediate Similarity	NPC32714
0.7361	Intermediate Similarity	NPC169110
0.7356	Intermediate Similarity	NPC477704
0.7356	Intermediate Similarity	NPC304760
0.7356	Intermediate Similarity	NPC477693
0.7349	Intermediate Similarity	NPC165212
0.734	Intermediate Similarity	NPC60373
0.734	Intermediate Similarity	NPC154905
0.7333	Intermediate Similarity	NPC178527
0.7312	Intermediate Similarity	NPC122005
0.7312	Intermediate Similarity	NPC252821
0.7312	Intermediate Similarity	NPC299762
0.7312	Intermediate Similarity	NPC33675
0.7312	Intermediate Similarity	NPC128723
0.7312	Intermediate Similarity	NPC92730
0.7303	Intermediate Similarity	NPC141607
0.7303	Intermediate Similarity	NPC110704
0.7303	Intermediate Similarity	NPC220596
0.7303	Intermediate Similarity	NPC187725
0.7297	Intermediate Similarity	NPC45756
0.7297	Intermediate Similarity	NPC113670
0.7294	Intermediate Similarity	NPC267704
0.7283	Intermediate Similarity	NPC477767
0.7273	Intermediate Similarity	NPC470877
0.7273	Intermediate Similarity	NPC104216
0.7263	Intermediate Similarity	NPC19856
0.7263	Intermediate Similarity	NPC108497
0.7253	Intermediate Similarity	NPC58674
0.7253	Intermediate Similarity	NPC20142
0.7253	Intermediate Similarity	NPC215351
0.7253	Intermediate Similarity	NPC172925
0.7241	Intermediate Similarity	NPC194326
0.7237	Intermediate Similarity	NPC267443
0.7237	Intermediate Similarity	NPC6107
0.7234	Intermediate Similarity	NPC48730
0.7234	Intermediate Similarity	NPC248396
0.7234	Intermediate Similarity	NPC174911
0.7234	Intermediate Similarity	NPC129373
0.7234	Intermediate Similarity	NPC469481

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 NPC189371 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	196
0.1-0.2	1037
0.2-0.3	1579
0.3-0.4	3232
0.4-0.5	1873
0.5-0.6	933
0.6-0.7	238
0.7-0.8	61
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8182	Intermediate Similarity	NPD9294	Approved
0.8025	Intermediate Similarity	NPD9491	Approved
0.7976	Intermediate Similarity	NPD1101	Approved
0.7882	Intermediate Similarity	NPD800	Approved
0.7791	Intermediate Similarity	NPD1089	Approved
0.7791	Intermediate Similarity	NPD1090	Approved
0.7791	Intermediate Similarity	NPD1086	Approved
0.7778	Intermediate Similarity	NPD226	Approved
0.7727	Intermediate Similarity	NPD845	Approved
0.7701	Intermediate Similarity	NPD530	Approved
0.7647	Intermediate Similarity	NPD9538	Approved
0.764	Intermediate Similarity	NPD1432	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD1693	Approved
0.7619	Intermediate Similarity	NPD111	Approved
0.7614	Intermediate Similarity	NPD1088	Approved
0.7614	Intermediate Similarity	NPD752	Approved
0.7558	Intermediate Similarity	NPD531	Approved
0.7556	Intermediate Similarity	NPD2860	Approved
0.7556	Intermediate Similarity	NPD844	Approved
0.7556	Intermediate Similarity	NPD2859	Approved
0.7531	Intermediate Similarity	NPD9490	Approved
0.7528	Intermediate Similarity	NPD719	Approved
0.7528	Intermediate Similarity	NPD1409	Phase 3
0.7528	Intermediate Similarity	NPD720	Approved
0.75	Intermediate Similarity	NPD1239	Approved
0.7473	Intermediate Similarity	NPD288	Approved
0.7471	Intermediate Similarity	NPD5347	Phase 2
0.7471	Intermediate Similarity	NPD5346	Phase 2
0.7444	Intermediate Similarity	NPD2934	Approved
0.7444	Intermediate Similarity	NPD2933	Approved
0.7442	Intermediate Similarity	NPD4793	Discontinued
0.7442	Intermediate Similarity	NPD1087	Approved
0.7419	Intermediate Similarity	NPD1616	Discontinued
0.7407	Intermediate Similarity	NPD227	Approved
0.7407	Intermediate Similarity	NPD225	Approved
0.7363	Intermediate Similarity	NPD1809	Phase 2
0.734	Intermediate Similarity	NPD4817	Approved
0.734	Intermediate Similarity	NPD4818	Approved
0.7333	Intermediate Similarity	NPD5122	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD2066	Phase 3
0.7312	Intermediate Similarity	NPD3020	Approved
0.7297	Intermediate Similarity	NPD675	Discontinued
0.7283	Intermediate Similarity	NPD1564	Approved
0.7283	Intermediate Similarity	NPD1565	Approved
0.7283	Intermediate Similarity	NPD1566	Phase 3
0.7263	Intermediate Similarity	NPD1415	Approved
0.7253	Intermediate Similarity	NPD3772	Phase 3
0.7253	Intermediate Similarity	NPD688	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD159	Clinical (unspecified phase)
0.7204	Intermediate Similarity	NPD9612	Approved
0.7204	Intermediate Similarity	NPD9611	Approved
0.7204	Intermediate Similarity	NPD9609	Approved
0.7158	Intermediate Similarity	NPD940	Approved
0.7158	Intermediate Similarity	NPD4719	Phase 2
0.7158	Intermediate Similarity	NPD846	Approved
0.7143	Intermediate Similarity	NPD3719	Approved
0.7143	Intermediate Similarity	NPD3718	Approved
0.7143	Intermediate Similarity	NPD9250	Approved
0.7097	Intermediate Similarity	NPD1875	Phase 1
0.7083	Intermediate Similarity	NPD4656	Approved
0.7083	Intermediate Similarity	NPD4229	Approved
0.7083	Intermediate Similarity	NPD1930	Approved
0.7083	Intermediate Similarity	NPD3680	Approved
0.7083	Intermediate Similarity	NPD4231	Approved
0.7083	Intermediate Similarity	NPD3683	Approved
0.7083	Intermediate Similarity	NPD1931	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD1929	Approved
0.7083	Intermediate Similarity	NPD5700	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD4658	Approved
0.7083	Intermediate Similarity	NPD3681	Approved
0.7083	Intermediate Similarity	NPD3682	Approved
0.7065	Intermediate Similarity	NPD4814	Discontinued
0.7051	Intermediate Similarity	NPD9497	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD9716	Approved
0.7033	Intermediate Similarity	NPD6690	Approved
0.7021	Intermediate Similarity	NPD9495	Approved
0.6979	Remote Similarity	NPD854	Approved
0.6979	Remote Similarity	NPD4119	Approved
0.6979	Remote Similarity	NPD855	Approved
0.6974	Remote Similarity	NPD173	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD1066	Discontinued
0.6957	Remote Similarity	NPD1563	Approved
0.6875	Remote Similarity	NPD294	Approved
0.6875	Remote Similarity	NPD292	Approved
0.6869	Remote Similarity	NPD1444	Approved
0.6869	Remote Similarity	NPD1445	Approved
0.6848	Remote Similarity	NPD1814	Approved
0.6848	Remote Similarity	NPD1812	Approved
0.6837	Remote Similarity	NPD314	Approved
0.6837	Remote Similarity	NPD1237	Approved
0.6837	Remote Similarity	NPD315	Approved
0.6837	Remote Similarity	NPD179	Clinical (unspecified phase)
0.6837	Remote Similarity	NPD310	Approved
0.6837	Remote Similarity	NPD309	Approved
0.6837	Remote Similarity	NPD9608	Approved
0.6837	Remote Similarity	NPD10	Approved
0.6837	Remote Similarity	NPD311	Approved
0.6837	Remote Similarity	NPD9610	Approved
0.6824	Remote Similarity	NPD1507	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD5734	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD3672	Approved
0.6813	Remote Similarity	NPD3673	Approved
0.6813	Remote Similarity	NPD9256	Approved
0.6813	Remote Similarity	NPD9258	Approved
0.6809	Remote Similarity	NPD1989	Approved
0.6782	Remote Similarity	NPD3971	Phase 1
0.6768	Remote Similarity	NPD5717	Approved
0.6765	Remote Similarity	NPD4253	Approved
0.6765	Remote Similarity	NPD4254	Approved
0.6744	Remote Similarity	NPD942	Approved
0.6735	Remote Similarity	NPD1542	Approved
0.6733	Remote Similarity	NPD4720	Approved
0.6733	Remote Similarity	NPD4718	Approved
0.6733	Remote Similarity	NPD4717	Approved
0.6707	Remote Similarity	NPD9087	Approved
0.6701	Remote Similarity	NPD2558	Approved
0.6701	Remote Similarity	NPD4760	Clinical (unspecified phase)
0.6701	Remote Similarity	NPD2552	Approved
0.6701	Remote Similarity	NPD3028	Approved
0.6701	Remote Similarity	NPD2553	Approved
0.6701	Remote Similarity	NPD2555	Approved
0.6701	Remote Similarity	NPD2549	Approved
0.6701	Remote Similarity	NPD2550	Approved
0.6699	Remote Similarity	NPD2499	Approved
0.6699	Remote Similarity	NPD2500	Approved
0.6667	Remote Similarity	NPD3021	Approved
0.6667	Remote Similarity	NPD1792	Phase 2
0.6667	Remote Similarity	NPD4117	Approved
0.6667	Remote Similarity	NPD9251	Approved
0.6667	Remote Similarity	NPD253	Approved
0.6667	Remote Similarity	NPD3022	Approved
0.6634	Remote Similarity	NPD6038	Clinical (unspecified phase)
0.6634	Remote Similarity	NPD2342	Discontinued
0.6634	Remote Similarity	NPD4095	Clinical (unspecified phase)
0.6633	Remote Similarity	NPD4188	Approved
0.6633	Remote Similarity	NPD1932	Approved
0.6633	Remote Similarity	NPD4189	Approved
0.6633	Remote Similarity	NPD9722	Approved
0.6633	Remote Similarity	NPD9721	Approved
0.6633	Remote Similarity	NPD1540	Approved
0.6632	Remote Similarity	NPD5206	Clinical (unspecified phase)
0.6625	Remote Similarity	NPD1673	Approved
0.6598	Remote Similarity	NPD1067	Discontinued
0.6598	Remote Similarity	NPD9712	Approved
0.6598	Remote Similarity	NPD3097	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD2229	Approved
0.6571	Remote Similarity	NPD2228	Approved
0.6571	Remote Similarity	NPD2234	Approved
0.6571	Remote Similarity	NPD2652	Approved
0.6571	Remote Similarity	NPD2650	Approved
0.6569	Remote Similarity	NPD2684	Approved
0.6569	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6566	Remote Similarity	NPD6647	Phase 2
0.6566	Remote Similarity	NPD5765	Approved
0.6566	Remote Similarity	NPD9500	Approved
0.6566	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD9566	Approved
0.6556	Remote Similarity	NPD9259	Approved
0.6556	Remote Similarity	NPD9257	Approved
0.6535	Remote Similarity	NPD6685	Approved
0.6531	Remote Similarity	NPD1242	Phase 1
0.6526	Remote Similarity	NPD7343	Discovery
0.6526	Remote Similarity	NPD7344	Phase 1
0.6522	Remote Similarity	NPD9249	Phase 1
0.6506	Remote Similarity	NPD9590	Approved
0.6506	Remote Similarity	NPD9588	Approved
0.6506	Remote Similarity	NPD80	Approved
0.6506	Remote Similarity	NPD9594	Approved
0.6506	Remote Similarity	NPD9591	Approved
0.6506	Remote Similarity	NPD9589	Approved
0.6506	Remote Similarity	NPD9593	Approved
0.6506	Remote Similarity	NPD9592	Approved
0.6505	Remote Similarity	NPD4750	Phase 3
0.65	Remote Similarity	NPD3046	Approved
0.65	Remote Similarity	NPD3048	Approved
0.65	Remote Similarity	NPD5909	Discontinued
0.65	Remote Similarity	NPD3047	Approved
0.6495	Remote Similarity	NPD9273	Approved
0.6495	Remote Similarity	NPD9711	Approved
0.6495	Remote Similarity	NPD9710	Approved
0.6484	Remote Similarity	NPD1282	Approved
0.6476	Remote Similarity	NPD7635	Approved
0.6471	Remote Similarity	NPD9532	Phase 3
0.6471	Remote Similarity	NPD6406	Approved
0.6471	Remote Similarity	NPD290	Approved
0.6465	Remote Similarity	NPD5716	Approved
0.6449	Remote Similarity	NPD6671	Approved
0.6449	Remote Similarity	NPD4198	Discontinued
0.6442	Remote Similarity	NPD4025	Clinical (unspecified phase)
0.6442	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6436	Remote Similarity	NPD1018	Approved
0.6436	Remote Similarity	NPD5048	Discontinued
0.6436	Remote Similarity	NPD1040	Phase 2
0.6436	Remote Similarity	NPD999	Phase 2
0.6421	Remote Similarity	NPD1202	Approved
0.6408	Remote Similarity	NPD2329	Discontinued
0.6395	Remote Similarity	NPD9088	Approved
0.6392	Remote Similarity	NPD2487	Clinical (unspecified phase)
0.6386	Remote Similarity	NPD9728	Phase 1

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