NPASS Compound

Structure

CID313850 OpenBabel06191716122D 31 33 0 0 1 0 0 0 0 0999 V2000 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -3.4641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 4 1 0 0 0 0 2 17 2 0 0 0 0 3 5 2 0 0 0 0 3 17 1 0 0 0 0 4 20 2 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 18 2 0 0 0 0 7 11 2 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 2 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 22 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 26 3 0 0 0 0 18 23 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 31 1 0 0 0 0 23 14 1 6 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 29 31 2 0 0 0 0 30 31 2 0 0 0 0 M END $$$$

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: NPC313850

*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
IC50	2

Activity Type	# Activity
Individual Protein	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT5882	Individual Protein	Epoxide hydrolase 2	Rattus norvegicus	IC50	=	6.0	nM	PMID[538265]
NPT862	Individual Protein	Epoxide hydratase	Homo sapiens	EC50	=	0.14	nM	PMID[538265]
NPT862	Individual Protein	Epoxide hydratase	Homo sapiens	IC50	=	8.0	nM	PMID[538265]

☑ 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 NPC313850 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	398
0.1-0.2	3572
0.2-0.3	13870
0.3-0.4	18977
0.4-0.5	5429
0.5-0.6	429
0.6-0.7	21
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.702	Intermediate Similarity	NPC126458
0.6761	Remote Similarity	NPC181390
0.6689	Remote Similarity	NPC79698
0.6433	Remote Similarity	NPC194857
0.6433	Remote Similarity	NPC32858
0.6433	Remote Similarity	NPC473962
0.6267	Remote Similarity	NPC476440
0.625	Remote Similarity	NPC55529
0.6224	Remote Similarity	NPC167336
0.6131	Remote Similarity	NPC473661
0.6111	Remote Similarity	NPC473418
0.6087	Remote Similarity	NPC71140
0.6043	Remote Similarity	NPC256452
0.6013	Remote Similarity	NPC322433
0.5959	Remote Similarity	NPC473498
0.5921	Remote Similarity	NPC473573
0.5912	Remote Similarity	NPC119326
0.5886	Remote Similarity	NPC192533
0.5871	Remote Similarity	NPC226143
0.5858	Remote Similarity	NPC478040
0.5857	Remote Similarity	NPC246757
0.5857	Remote Similarity	NPC291070
0.5855	Remote Similarity	NPC246904
0.5854	Remote Similarity	NPC266425
0.5854	Remote Similarity	NPC316104
0.5854	Remote Similarity	NPC162417
0.585	Remote Similarity	NPC45033
0.5833	Remote Similarity	NPC302169
0.5816	Remote Similarity	NPC329430
0.5796	Remote Similarity	NPC71684
0.5778	Remote Similarity	NPC169016
0.5767	Remote Similarity	NPC157311
0.5766	Remote Similarity	NPC69057
0.5759	Remote Similarity	NPC268534
0.5752	Remote Similarity	NPC113099
0.5732	Remote Similarity	NPC8761
0.5732	Remote Similarity	NPC279385
0.5732	Remote Similarity	NPC179605
0.5732	Remote Similarity	NPC44805
0.5732	Remote Similarity	NPC27833
0.5706	Remote Similarity	NPC179224
0.5696	Remote Similarity	NPC257490
0.5696	Remote Similarity	NPC103292
0.5694	Remote Similarity	NPC49994
0.5686	Remote Similarity	NPC476048
0.5667	Remote Similarity	NPC73644
0.5664	Remote Similarity	NPC219573
0.5664	Remote Similarity	NPC185208
0.5663	Remote Similarity	NPC474473
0.5652	Remote Similarity	NPC17497
0.5652	Remote Similarity	NPC305602
0.5647	Remote Similarity	NPC2823
0.5647	Remote Similarity	NPC471164
0.5644	Remote Similarity	NPC111428
0.5644	Remote Similarity	NPC209389
0.5634	Remote Similarity	NPC289883
0.5625	Remote Similarity	NPC239185
0.5625	Remote Similarity	NPC286551
0.5616	Remote Similarity	NPC476993
0.561	Remote Similarity	NPC472245
0.5608	Remote Similarity	NPC275467
0.5605	Remote Similarity	NPC220698

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 NPC313850 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	208
0.1-0.2	846
0.2-0.3	1036
0.3-0.4	2918
0.4-0.5	3139
0.5-0.6	884
0.6-0.7	114
0.7-0.8	5
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7914	Intermediate Similarity	NPD4478	Clinical (unspecified phase)
0.7635	Intermediate Similarity	NPD7733	Phase 2
0.7517	Intermediate Similarity	NPD7622	Phase 2
0.7312	Intermediate Similarity	NPD7448	Suspended
0.7179	Intermediate Similarity	NPD6240	Phase 3
0.7163	Intermediate Similarity	NPD1323	Discontinued
0.7019	Intermediate Similarity	NPD6611	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD7579	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD4705	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD7254	Discontinued
0.6867	Remote Similarity	NPD5653	Discontinued
0.6853	Remote Similarity	NPD851	Approved
0.6853	Remote Similarity	NPD853	Approved
0.6853	Remote Similarity	NPD4674	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD3806	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD2754	Discontinued
0.6759	Remote Similarity	NPD4660	Discontinued
0.6752	Remote Similarity	NPD7541	Clinical (unspecified phase)
0.673	Remote Similarity	NPD4461	Discontinued
0.6628	Remote Similarity	NPD4645	Clinical (unspecified phase)
0.6607	Remote Similarity	NPD1999	Phase 3
0.6607	Remote Similarity	NPD2000	Phase 3
0.6594	Remote Similarity	NPD813	Approved
0.6577	Remote Similarity	NPD5836	Discontinued
0.6575	Remote Similarity	NPD1025	Discontinued
0.6566	Remote Similarity	NPD8001	Phase 3
0.65	Remote Similarity	NPD2980	Phase 2
0.6494	Remote Similarity	NPD2413	Phase 2
0.6488	Remote Similarity	NPD7744	Clinical (unspecified phase)
0.6481	Remote Similarity	NPD3482	Approved
0.6481	Remote Similarity	NPD6768	Approved
0.6478	Remote Similarity	NPD7192	Discontinued
0.6478	Remote Similarity	NPD5227	Clinical (unspecified phase)
0.6474	Remote Similarity	NPD3850	Clinical (unspecified phase)
0.6467	Remote Similarity	NPD1727	Approved
0.645	Remote Similarity	NPD4042	Phase 2
0.645	Remote Similarity	NPD4045	Phase 2
0.645	Remote Similarity	NPD4507	Discontinued
0.6438	Remote Similarity	NPD4077	Clinical (unspecified phase)
0.6438	Remote Similarity	NPD6358	Phase 2
0.6433	Remote Similarity	NPD6075	Approved
0.6433	Remote Similarity	NPD6076	Approved
0.6429	Remote Similarity	NPD1387	Phase 1
0.6419	Remote Similarity	NPD7679	Phase 2
0.641	Remote Similarity	NPD2918	Clinical (unspecified phase)
0.641	Remote Similarity	NPD2919	Clinical (unspecified phase)
0.6409	Remote Similarity	NPD8069	Phase 3
0.6407	Remote Similarity	NPD1890	Clinical (unspecified phase)
0.6405	Remote Similarity	NPD3550	Clinical (unspecified phase)
0.6405	Remote Similarity	NPD3547	Approved
0.6405	Remote Similarity	NPD3549	Approved
0.6402	Remote Similarity	NPD4043	Approved
0.6402	Remote Similarity	NPD4046	Approved
0.6402	Remote Similarity	NPD3481	Approved
0.64	Remote Similarity	NPD6839	Clinical (unspecified phase)
0.64	Remote Similarity	NPD1217	Clinical (unspecified phase)
0.6392	Remote Similarity	NPD6740	Clinical (unspecified phase)
0.6375	Remote Similarity	NPD5004	Approved
0.6375	Remote Similarity	NPD6817	Clinical (unspecified phase)
0.6369	Remote Similarity	NPD8362	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD6792	Phase 3
0.6364	Remote Similarity	NPD2634	Clinical (unspecified phase)
0.6358	Remote Similarity	NPD6806	Phase 1
0.6357	Remote Similarity	NPD1386	Phase 1
0.6348	Remote Similarity	NPD2461	Phase 1
0.6346	Remote Similarity	NPD4549	Discontinued
0.6346	Remote Similarity	NPD2909	Phase 3
0.6346	Remote Similarity	NPD2908	Phase 3
0.634	Remote Similarity	NPD6041	Phase 1
0.634	Remote Similarity	NPD3355	Approved
0.634	Remote Similarity	NPD3356	Approved
0.6338	Remote Similarity	NPD1765	Approved
0.6338	Remote Similarity	NPD1767	Approved
0.6338	Remote Similarity	NPD1763	Approved
0.6338	Remote Similarity	NPD1761	Approved
0.6338	Remote Similarity	NPD1766	Approved
0.6323	Remote Similarity	NPD1321	Clinical (unspecified phase)
0.6323	Remote Similarity	NPD3244	Pre-registration
0.6323	Remote Similarity	NPD3245	Phase 3
0.6319	Remote Similarity	NPD2010	Phase 3
0.6319	Remote Similarity	NPD1222	Discontinued
0.6316	Remote Similarity	NPD1124	Approved
0.6316	Remote Similarity	NPD1123	Approved
0.6313	Remote Similarity	NPD5480	Clinical (unspecified phase)
0.6307	Remote Similarity	NPD6786	Discontinued
0.6289	Remote Similarity	NPD441	Approved
0.6286	Remote Similarity	NPD1795	Discontinued
0.6277	Remote Similarity	NPD5554	Approved
0.6275	Remote Similarity	NPD3624	Phase 2
0.6271	Remote Similarity	NPD3305	Discontinued
0.6265	Remote Similarity	NPD7602	Clinical (unspecified phase)
0.6265	Remote Similarity	NPD8239	Clinical (unspecified phase)
0.6258	Remote Similarity	NPD2056	Discontinued
0.6241	Remote Similarity	NPD2648	Phase 3
0.6241	Remote Similarity	NPD2193	Phase 2
0.6241	Remote Similarity	NPD2171	Approved
0.6236	Remote Similarity	NPD6193	Clinical (unspecified phase)
0.6235	Remote Similarity	NPD4214	Discontinued
0.6235	Remote Similarity	NPD6342	Discontinued
0.6235	Remote Similarity	NPD7745	Clinical (unspecified phase)
0.623	Remote Similarity	NPD7190	Clinical (unspecified phase)
0.6226	Remote Similarity	NPD2846	Clinical (unspecified phase)
0.622	Remote Similarity	NPD3434	Clinical (unspecified phase)
0.6214	Remote Similarity	NPD1796	Phase 3
0.6214	Remote Similarity	NPD4737	Phase 2
0.6196	Remote Similarity	NPD4158	Clinical (unspecified phase)
0.6196	Remote Similarity	NPD8241	Phase 2
0.619	Remote Similarity	NPD8165	Discontinued
0.619	Remote Similarity	NPD7088	Discontinued
0.6188	Remote Similarity	NPD5840	Discontinued
0.6188	Remote Similarity	NPD4503	Phase 2
0.6188	Remote Similarity	NPD4680	Discontinued
0.6182	Remote Similarity	NPD6566	Discontinued
0.6174	Remote Similarity	NPD2508	Discontinued
0.6174	Remote Similarity	NPD3551	Approved
0.617	Remote Similarity	NPD5630	Phase 1
0.6168	Remote Similarity	NPD7575	Phase 3
0.6154	Remote Similarity	NPD2962	Approved
0.6154	Remote Similarity	NPD2577	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD1482	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD2961	Approved
0.6139	Remote Similarity	NPD1050	Approved
0.6139	Remote Similarity	NPD1781	Discontinued
0.6127	Remote Similarity	NPD2196	Discontinued
0.6127	Remote Similarity	NPD4803	Discontinued
0.6125	Remote Similarity	NPD5581	Approved
0.6124	Remote Similarity	NPD5921	Clinical (unspecified phase)
0.6121	Remote Similarity	NPD7720	Phase 2
0.6114	Remote Similarity	NPD5992	Approved
0.6111	Remote Similarity	NPD5780	Phase 2
0.6111	Remote Similarity	NPD1677	Discontinued
0.6111	Remote Similarity	NPD7854	Phase 2
0.6108	Remote Similarity	NPD5918	Discontinued
0.6108	Remote Similarity	NPD7949	Clinical (unspecified phase)
0.6099	Remote Similarity	NPD787	Suspended
0.6095	Remote Similarity	NPD6631	Clinical (unspecified phase)
0.6093	Remote Similarity	NPD5162	Approved
0.6092	Remote Similarity	NPD5660	Approved
0.6092	Remote Similarity	NPD5659	Approved
0.6092	Remote Similarity	NPD6018	Approved
0.6092	Remote Similarity	NPD6019	Approved
0.609	Remote Similarity	NPD9541	Approved
0.609	Remote Similarity	NPD1640	Clinical (unspecified phase)
0.609	Remote Similarity	NPD9539	Approved
0.6087	Remote Similarity	NPD1966	Approved
0.6078	Remote Similarity	NPD5516	Phase 2
0.6078	Remote Similarity	NPD5517	Phase 2
0.6069	Remote Similarity	NPD7072	Phase 2
0.6067	Remote Similarity	NPD2319	Discontinued
0.6062	Remote Similarity	NPD7995	Phase 2
0.6059	Remote Similarity	NPD4939	Clinical (unspecified phase)
0.6054	Remote Similarity	NPD3581	Discontinued
0.6053	Remote Similarity	NPD5991	Approved
0.6053	Remote Similarity	NPD7786	Discontinued
0.6053	Remote Similarity	NPD5990	Approved
0.6048	Remote Similarity	NPD4464	Clinical (unspecified phase)
0.6048	Remote Similarity	NPD3508	Approved
0.6042	Remote Similarity	NPD4937	Approved
0.6042	Remote Similarity	NPD4936	Approved
0.6026	Remote Similarity	NPD6408	Phase 1
0.6014	Remote Similarity	NPD6588	Clinical (unspecified phase)
0.6013	Remote Similarity	NPD6563	Approved
0.6013	Remote Similarity	NPD6565	Approved
0.6013	Remote Similarity	NPD6564	Approved
0.6013	Remote Similarity	NPD9540	Approved
0.6013	Remote Similarity	NPD474	Approved
0.6012	Remote Similarity	NPD2331	Discontinued
0.6012	Remote Similarity	NPD7612	Clinical (unspecified phase)
0.6011	Remote Similarity	NPD7065	Clinical (unspecified phase)
0.6	Remote Similarity	NPD2192	Approved
0.6	Remote Similarity	NPD6655	Clinical (unspecified phase)
0.6	Remote Similarity	NPD2197	Approved
0.6	Remote Similarity	NPD5187	Clinical (unspecified phase)
0.6	Remote Similarity	NPD6998	Discontinued
0.5988	Remote Similarity	NPD6639	Clinical (unspecified phase)
0.5985	Remote Similarity	NPD5915	Approved
0.5985	Remote Similarity	NPD2811	Clinical (unspecified phase)
0.5977	Remote Similarity	NPD7267	Clinical (unspecified phase)
0.5976	Remote Similarity	NPD8125	Discontinued
0.5976	Remote Similarity	NPD6552	Clinical (unspecified phase)
0.5969	Remote Similarity	NPD6200	Clinical (unspecified phase)
0.5966	Remote Similarity	NPD4393	Approved
0.5966	Remote Similarity	NPD33	Approved
0.5965	Remote Similarity	NPD4942	Approved
0.5963	Remote Similarity	NPD4497	Clinical (unspecified phase)
0.5963	Remote Similarity	NPD486	Clinical (unspecified phase)
0.5959	Remote Similarity	NPD6834	Approved
0.5944	Remote Similarity	NPD1916	Discontinued
0.5941	Remote Similarity	NPD3510	Approved
0.5941	Remote Similarity	NPD6884	Clinical (unspecified phase)
0.5941	Remote Similarity	NPD3509	Approved
0.5939	Remote Similarity	NPD6294	Approved
0.5939	Remote Similarity	NPD6295	Approved
0.5939	Remote Similarity	NPD3934	Clinical (unspecified phase)
0.5938	Remote Similarity	NPD4342	Phase 2
0.5938	Remote Similarity	NPD7828	Discontinued
0.5938	Remote Similarity	NPD5442	Approved
0.5935	Remote Similarity	NPD1104	Approved
0.5926	Remote Similarity	NPD6632	Clinical (unspecified phase)
0.592	Remote Similarity	NPD2790	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