NPASS Compound

Structure

CID316297 OpenBabel06191716132D 90 96 0 0 1 0 0 0 0 0999 V2000 -6.1477 -10.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1148 -9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 -5.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0242 -4.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0441 -3.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5135 -4.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9051 1.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 0.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1596 -1.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4629 1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6641 -4.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4749 0.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8114 -9.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6724 -4.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5578 -5.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4188 -0.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0485 -11.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 -6.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8016 -10.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6626 -5.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3113 -3.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4629 -3.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2200 -10.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 -5.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2780 -7.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 -2.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0199 -9.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1192 -4.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5339 -4.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3949 0.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3113 -2.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6146 0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2605 -5.3312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8786 -0.4333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.6146 -3.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4386 -9.7481 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2996 -4.8501 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -11.2139 -6.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0749 -1.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 -0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7970 -8.8514 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3420 -3.9534 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.6146 -6.0677 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5245 -1.1698 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.6146 -2.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7662 -0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0441 -5.1488 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9051 -0.2508 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.7662 1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4629 -1.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6146 -0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7662 -3.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0695 -0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2997 -6.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 -2.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3172 -9.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 -4.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5335 -9.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6055 -4.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1165 -4.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 0.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0695 1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7662 -1.6596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3638 -7.9728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 -3.0749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7662 -5.5779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2212 -0.1902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9631 -8.5783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 -3.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7806 -5.7947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6416 -0.8967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4611 -9.8122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3221 -4.9142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.1601 -6.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0211 -1.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7662 2.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 -3.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0695 -1.6596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3285 -6.8675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8105 -1.9695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9135 -10.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 -5.1940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0437 -10.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 -5.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2444 -3.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 1.0353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1390 -4.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4629 -0.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 69 1 0 0 0 0 14 70 1 0 0 0 0 15 71 1 0 0 0 0 16 72 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 31 1 0 0 0 0 22 35 1 0 0 0 0 23 73 1 0 0 0 0 24 74 1 0 0 0 0 25 38 1 0 0 0 0 25 69 1 0 0 0 0 26 39 1 0 0 0 0 26 70 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 51 2 0 0 0 0 32 50 1 0 0 0 0 32 52 2 0 0 0 0 33 44 1 0 0 0 0 33 88 1 0 0 0 0 34 45 1 0 0 0 0 34 89 1 0 0 0 0 35 46 2 0 0 0 0 35 53 1 0 0 0 0 36 57 1 0 0 0 0 36 73 1 0 0 0 0 37 58 1 0 0 0 0 37 74 1 0 0 0 0 38 71 1 0 0 0 0 38 75 2 0 0 0 0 39 72 1 0 0 0 0 39 76 2 0 0 0 0 40 41 2 0 0 0 0 40 47 1 0 0 0 0 40 54 1 0 0 0 0 41 50 1 0 0 0 0 41 63 1 0 0 0 0 42 59 1 0 0 0 0 42 65 1 0 0 0 0 43 60 1 0 0 0 0 43 66 1 0 0 0 0 44 55 1 0 0 0 0 44 67 1 0 0 0 0 45 56 1 0 0 0 0 45 68 1 0 0 0 0 46 51 1 0 0 0 0 46 64 1 0 0 0 0 47 52 1 0 0 0 0 47 64 2 0 0 0 0 48 61 1 0 0 0 0 48 71 1 0 0 0 0 49 62 1 0 0 0 0 49 72 1 0 0 0 0 50 77 2 0 0 0 0 51 90 1 0 0 0 0 52 90 1 0 0 0 0 53 67 2 3 0 0 0 53 78 1 0 0 0 0 54 68 2 3 0 0 0 54 79 1 0 0 0 0 55 65 2 3 0 0 0 55 80 1 0 0 0 0 56 66 2 3 0 0 0 56 81 1 0 0 0 0 57 69 1 0 0 0 0 57 82 2 0 0 0 0 58 70 1 0 0 0 0 58 83 2 0 0 0 0 59 73 1 0 0 0 0 59 84 2 0 0 0 0 60 74 1 0 0 0 0 60 85 2 0 0 0 0 61 86 2 0 0 0 0 61 88 1 0 0 0 0 62 87 2 0 0 0 0 62 89 1 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: NPC316297

*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
GI50	60
Others	4
Potency	21

Activity Type	# Activity
Cell Line	60
Individual Protein	8
NON-MOLECULAR	3
ORGANISM	3
Others	10
SINGLE PROTEIN	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	3162.3	nM	PMID[464832]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	22387.2	nM	PMID[464832]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	11220.2	nM	PMID[464832]
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	n.a.	0.1972	nM	PMID[464833]
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	n.a.	0.5559	nM	PMID[464833]
NPT368	Cell Line	SN12C	Homo sapiens	GI50	n.a.	0.1104	nM	PMID[464833]
NPT369	Cell Line	ACHN	Homo sapiens	GI50	n.a.	0.2128	nM	PMID[464833]
NPT371	Cell Line	UO-31	Homo sapiens	GI50	n.a.	15.17	nM	PMID[464833]
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	n.a.	1.774	nM	PMID[464833]
NPT116	Cell Line	HL-60	Homo sapiens	GI50	n.a.	0.1698	nM	PMID[464833]
NPT374	Cell Line	SF-539	Homo sapiens	GI50	n.a.	0.1	nM	PMID[464833]
NPT90	Cell Line	DU-145	Homo sapiens	GI50	n.a.	0.3589	nM	PMID[464833]
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	n.a.	0.3508	nM	PMID[464833]
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	n.a.	0.2729	nM	PMID[464833]
NPT111	Cell Line	K562	Homo sapiens	GI50	n.a.	0.1	nM	PMID[464833]
NPT376	Cell Line	A498	Homo sapiens	GI50	n.a.	1.687	nM	PMID[464833]
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	n.a.	1.047	nM	PMID[464833]
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	n.a.	0.4864	nM	PMID[464833]
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	n.a.	0.1	nM	PMID[464833]
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	49.89	nM	PMID[464833]
NPT380	Cell Line	U-251	Homo sapiens	GI50	n.a.	0.1	nM	PMID[464833]
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	n.a.	0.2118	nM	PMID[464833]
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	n.a.	1.807	nM	PMID[464833]
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	n.a.	0.1117	nM	PMID[464833]
NPT385	Cell Line	SR	Homo sapiens	GI50	n.a.	0.1	nM	PMID[464833]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	n.a.	4.943	nM	PMID[464833]
NPT384	Cell Line	TK-10	Homo sapiens	GI50	n.a.	10.05	nM	PMID[464833]
NPT323	Cell Line	SW-620	Homo sapiens	GI50	n.a.	0.6982	nM	PMID[464833]
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	n.a.	0.1	nM	PMID[464833]
NPT387	Cell Line	M14	Homo sapiens	GI50	n.a.	2.559	nM	PMID[464833]
NPT386	Cell Line	KM12	Homo sapiens	GI50	n.a.	0.1	nM	PMID[464833]
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	n.a.	0.6039	nM	PMID[464833]
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	n.a.	1.045	nM	PMID[464833]
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	n.a.	0.4446	nM	PMID[464833]
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	n.a.	0.1	nM	PMID[464833]
NPT457	Cell Line	BT-549	Homo sapiens	GI50	n.a.	2.495	nM	PMID[464833]
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	n.a.	0.1	nM	PMID[464833]
NPT81	Cell Line	A549	Homo sapiens	GI50	n.a.	0.1991	nM	PMID[464833]
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	n.a.	0.1	nM	PMID[464833]
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	n.a.	6.839	nM	PMID[464833]
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	n.a.	12.3	nM	PMID[464833]
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	n.a.	0.1	nM	PMID[464833]
NPT395	Cell Line	SF-268	Homo sapiens	GI50	n.a.	0.1	nM	PMID[464833]
NPT394	Cell Line	EKVX	Homo sapiens	GI50	n.a.	4.159	nM	PMID[464833]
NPT83	Cell Line	MCF7	Homo sapiens	GI50	n.a.	0.1	nM	PMID[464833]
NPT306	Cell Line	PC-3	Homo sapiens	GI50	n.a.	0.4285	nM	PMID[464833]
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	n.a.	1.698	nM	PMID[464833]
NPT396	Cell Line	T47D	Homo sapiens	GI50	n.a.	0.507	nM	PMID[464833]
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	n.a.	0.1	nM	PMID[464833]
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	n.a.	0.1	nM	PMID[464833]
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50	n.a.	0.4613	nM	PMID[464833]
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	n.a.	2.244	nM	PMID[464833]
NPT399	Cell Line	SF-295	Homo sapiens	GI50	n.a.	0.5224	nM	PMID[464833]
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	n.a.	0.1102	nM	PMID[464833]
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50	n.a.	0.1426	nM	PMID[464833]
NPT401	Cell Line	786-0	Homo sapiens	GI50	n.a.	0.1432	nM	PMID[464833]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	n.a.	0.1	nM	PMID[464833]
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	n.a.	0.9572	nM	PMID[464833]
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	n.a.	0.8913	nM	PMID[464833]
NPT139	Cell Line	HT-29	Homo sapiens	GI50	n.a.	0.1	nM	PMID[464833]
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	n.a.	0.7638	nM	PMID[464833]
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	n.a.	1.358	nM	PMID[464833]
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	n.a.	0.1611	nM	PMID[464833]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	2.4	nM	PMID[464832]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	1.7	nM	PMID[464832]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	12589.3	nM	PMID[464832]
NPT93	Individual Protein	Survival motor neuron protein	Homo sapiens	Potency	=	354.8	nM	PMID[464832]
NPT698	Individual Protein	Regulator of G-protein signaling 4	Homo sapiens	Potency	n.a.	8436.8	nM	PMID[464832]
NPT2	Others	Unspecified		Potency	n.a.	11.9	nM	PMID[464834]
NPT2	Others	Unspecified		Potency	n.a.	5.3	nM	PMID[464834]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	n.a.	1.3	nM	PMID[464834]
NPT2	Others	Unspecified		Potency	n.a.	29.6	nM	PMID[464834]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	n.a.	2.4	nM	PMID[464835]
NPT2	Others	Unspecified		Potency	n.a.	17782.8	nM	PMID[464832]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	n.a.	2.1	nM	PMID[464835]
NPT2	Others	Unspecified		Potency	n.a.	8912.5	nM	PMID[464832]
NPT2	Others	Unspecified		Potency	n.a.	13.2	nM	PMID[464834]
NPT2	Others	Unspecified		Potency	n.a.	3.0	nM	PMID[464834]
NPT2	Others	Unspecified		Potency	n.a.	11.8	nM	PMID[464834]
NPT2	Others	Unspecified		Potency	n.a.	33.2	nM	PMID[464834]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	88.9	%	PMID[464836]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	8.311	%	PMID[464837]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.21	%	PMID[464838]

☑ 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 NPC316297 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	447
0.1-0.2	2622
0.2-0.3	11360
0.3-0.4	8690
0.4-0.5	15059
0.5-0.6	3539
0.6-0.7	925
0.7-0.8	38
0.8-0.85	1
0.85-0.9	0
0.9-0.95	3
0.95-1	13

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC314817
1.0	High Similarity	NPC66191
0.7577	Intermediate Similarity	NPC127362
0.7474	Intermediate Similarity	NPC472923
0.7277	Intermediate Similarity	NPC214368
0.7264	Intermediate Similarity	NPC8467
0.7256	Intermediate Similarity	NPC473422
0.7255	Intermediate Similarity	NPC470112
0.7255	Intermediate Similarity	NPC470903
0.7255	Intermediate Similarity	NPC167763
0.7243	Intermediate Similarity	NPC311357
0.7108	Intermediate Similarity	NPC475421
0.7101	Intermediate Similarity	NPC299806
0.7079	Intermediate Similarity	NPC248670
0.7067	Intermediate Similarity	NPC475609
0.705	Intermediate Similarity	NPC314861
0.7	Intermediate Similarity	NPC254700
0.698	Remote Similarity	NPC475204
0.698	Remote Similarity	NPC475123
0.6972	Remote Similarity	NPC473460
0.697	Remote Similarity	NPC301163
0.6938	Remote Similarity	NPC315542
0.6931	Remote Similarity	NPC186617
0.6909	Remote Similarity	NPC195787
0.6909	Remote Similarity	NPC246140
0.6906	Remote Similarity	NPC471532
0.6905	Remote Similarity	NPC262725
0.6897	Remote Similarity	NPC471568
0.6897	Remote Similarity	NPC473693
0.6878	Remote Similarity	NPC471165
0.6861	Remote Similarity	NPC476651
0.6845	Remote Similarity	NPC50016
0.6816	Remote Similarity	NPC191863
0.6816	Remote Similarity	NPC133470
0.6816	Remote Similarity	NPC289776
0.6796	Remote Similarity	NPC158277
0.6794	Remote Similarity	NPC270301
0.6784	Remote Similarity	NPC471531
0.6779	Remote Similarity	NPC269750
0.6779	Remote Similarity	NPC194671
0.6778	Remote Similarity	NPC477586
0.6778	Remote Similarity	NPC477585
0.6778	Remote Similarity	NPC477590
0.6778	Remote Similarity	NPC477588
0.6776	Remote Similarity	NPC473378
0.6776	Remote Similarity	NPC28510
0.6776	Remote Similarity	NPC473407
0.677	Remote Similarity	NPC326027
0.6766	Remote Similarity	NPC231862
0.6756	Remote Similarity	NPC326333
0.6748	Remote Similarity	NPC137627
0.6739	Remote Similarity	NPC274268
0.6732	Remote Similarity	NPC196091
0.6731	Remote Similarity	NPC315631
0.6729	Remote Similarity	NPC174629
0.6728	Remote Similarity	NPC108847
0.6715	Remote Similarity	NPC477462
0.6715	Remote Similarity	NPC279871
0.6715	Remote Similarity	NPC26108
0.6714	Remote Similarity	NPC329731
0.6698	Remote Similarity	NPC477391
0.6696	Remote Similarity	NPC222046
0.6695	Remote Similarity	NPC314702
0.6695	Remote Similarity	NPC477587
0.6695	Remote Similarity	NPC477589
0.6682	Remote Similarity	NPC184933
0.6682	Remote Similarity	NPC59827
0.6681	Remote Similarity	NPC194740
0.6667	Remote Similarity	NPC204970
0.6667	Remote Similarity	NPC273755
0.6667	Remote Similarity	NPC306804
0.6667	Remote Similarity	NPC471561
0.6667	Remote Similarity	NPC133609
0.6667	Remote Similarity	NPC262166
0.6651	Remote Similarity	NPC294951
0.665	Remote Similarity	NPC7817
0.665	Remote Similarity	NPC46009
0.665	Remote Similarity	NPC40234
0.665	Remote Similarity	NPC57105
0.665	Remote Similarity	NPC475168
0.664	Remote Similarity	NPC189079
0.6636	Remote Similarity	NPC328763
0.6636	Remote Similarity	NPC4910
0.6635	Remote Similarity	NPC473354
0.6634	Remote Similarity	NPC473502
0.6623	Remote Similarity	NPC315804
0.6623	Remote Similarity	NPC37957
0.6623	Remote Similarity	NPC153923
0.6623	Remote Similarity	NPC313804
0.6622	Remote Similarity	NPC1464
0.6622	Remote Similarity	NPC205926
0.6621	Remote Similarity	NPC316282
0.662	Remote Similarity	NPC313886
0.662	Remote Similarity	NPC248822
0.6619	Remote Similarity	NPC45037
0.6618	Remote Similarity	NPC63931
0.6618	Remote Similarity	NPC83241
0.6618	Remote Similarity	NPC89831
0.6618	Remote Similarity	NPC328494
0.6609	Remote Similarity	NPC250960
0.6609	Remote Similarity	NPC71539
0.6599	Remote Similarity	NPC254798
0.6596	Remote Similarity	NPC266994
0.6591	Remote Similarity	NPC218733
0.6591	Remote Similarity	NPC477527
0.6591	Remote Similarity	NPC323662
0.6591	Remote Similarity	NPC138615
0.6591	Remote Similarity	NPC132874
0.6591	Remote Similarity	NPC265642
0.6583	Remote Similarity	NPC56685
0.658	Remote Similarity	NPC303658
0.6574	Remote Similarity	NPC473305
0.6574	Remote Similarity	NPC64140
0.6574	Remote Similarity	NPC163961
0.6574	Remote Similarity	NPC174122
0.6573	Remote Similarity	NPC471048
0.6573	Remote Similarity	NPC315934
0.6573	Remote Similarity	NPC477392
0.6573	Remote Similarity	NPC471049
0.6573	Remote Similarity	NPC471050
0.6568	Remote Similarity	NPC248903
0.6564	Remote Similarity	NPC313867
0.6564	Remote Similarity	NPC316008
0.6562	Remote Similarity	NPC470484
0.656	Remote Similarity	NPC314083
0.656	Remote Similarity	NPC470485
0.6559	Remote Similarity	NPC317567
0.6557	Remote Similarity	NPC116096
0.6557	Remote Similarity	NPC476321
0.6555	Remote Similarity	NPC95412
0.6555	Remote Similarity	NPC164608
0.6555	Remote Similarity	NPC476227
0.6553	Remote Similarity	NPC302597
0.6553	Remote Similarity	NPC294516
0.6553	Remote Similarity	NPC107938
0.655	Remote Similarity	NPC470902
0.6544	Remote Similarity	NPC477526
0.6542	Remote Similarity	NPC138083
0.654	Remote Similarity	NPC74216
0.6538	Remote Similarity	NPC148124
0.6538	Remote Similarity	NPC230611
0.6537	Remote Similarity	NPC471197
0.6531	Remote Similarity	NPC314358
0.6528	Remote Similarity	NPC234069
0.6526	Remote Similarity	NPC314659
0.6525	Remote Similarity	NPC26928
0.6524	Remote Similarity	NPC128115
0.652	Remote Similarity	NPC241794
0.6513	Remote Similarity	NPC314388
0.6513	Remote Similarity	NPC315283
0.6512	Remote Similarity	NPC276120
0.6512	Remote Similarity	NPC323858
0.6511	Remote Similarity	NPC314633
0.6509	Remote Similarity	NPC471198
0.6509	Remote Similarity	NPC316368
0.6509	Remote Similarity	NPC284236
0.6509	Remote Similarity	NPC32064
0.6505	Remote Similarity	NPC61004
0.6504	Remote Similarity	NPC316403
0.6502	Remote Similarity	NPC472329
0.6502	Remote Similarity	NPC287757
0.6502	Remote Similarity	NPC314222
0.6502	Remote Similarity	NPC472330
0.6502	Remote Similarity	NPC319320
0.6502	Remote Similarity	NPC196449
0.65	Remote Similarity	NPC261934
0.65	Remote Similarity	NPC5194
0.6498	Remote Similarity	NPC471513
0.6498	Remote Similarity	NPC186351
0.6496	Remote Similarity	NPC99724
0.6495	Remote Similarity	NPC469829
0.6494	Remote Similarity	NPC234772
0.6484	Remote Similarity	NPC203972
0.6482	Remote Similarity	NPC324081
0.6481	Remote Similarity	NPC219397
0.6479	Remote Similarity	NPC477637
0.6479	Remote Similarity	NPC197335
0.6476	Remote Similarity	NPC330683
0.6476	Remote Similarity	NPC329567
0.6476	Remote Similarity	NPC473402
0.6471	Remote Similarity	NPC144314
0.6468	Remote Similarity	NPC470483
0.6466	Remote Similarity	NPC478046
0.6466	Remote Similarity	NPC478047
0.6466	Remote Similarity	NPC180210
0.6466	Remote Similarity	NPC314914
0.6466	Remote Similarity	NPC15384
0.6466	Remote Similarity	NPC321226
0.6466	Remote Similarity	NPC328856
0.6466	Remote Similarity	NPC244425
0.6463	Remote Similarity	NPC329932
0.6461	Remote Similarity	NPC301501
0.6461	Remote Similarity	NPC131486
0.6459	Remote Similarity	NPC329480
0.6457	Remote Similarity	NPC242728
0.6456	Remote Similarity	NPC189116
0.6455	Remote Similarity	NPC471563
0.6453	Remote Similarity	NPC170101
0.6449	Remote Similarity	NPC471526
0.6449	Remote Similarity	NPC469451

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 NPC316297 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	226
0.1-0.2	636
0.2-0.3	1074
0.3-0.4	1963
0.4-0.5	3039
0.5-0.6	1828
0.6-0.7	367
0.7-0.8	17
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
0.694	Remote Similarity	NPD7589	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD2951	Discontinued
0.6872	Remote Similarity	NPD8103	Clinical (unspecified phase)
0.6866	Remote Similarity	NPD6874	Approved
0.6857	Remote Similarity	NPD6045	Phase 3
0.6853	Remote Similarity	NPD7268	Clinical (unspecified phase)
0.6847	Remote Similarity	NPD7484	Phase 3
0.6847	Remote Similarity	NPD7485	Phase 3
0.683	Remote Similarity	NPD1945	Phase 1
0.6797	Remote Similarity	NPD3912	Discontinued
0.6773	Remote Similarity	NPD6863	Phase 2
0.6739	Remote Similarity	NPD3437	Discontinued
0.6732	Remote Similarity	NPD7608	Discontinued
0.6727	Remote Similarity	NPD6321	Discontinued
0.6726	Remote Similarity	NPD7043	Discontinued
0.67	Remote Similarity	NPD7118	Clinical (unspecified phase)
0.6697	Remote Similarity	NPD4605	Approved
0.6697	Remote Similarity	NPD4604	Approved
0.6696	Remote Similarity	NPD6593	Clinical (unspecified phase)
0.6682	Remote Similarity	NPD6519	Phase 2
0.6667	Remote Similarity	NPD8461	Discontinued
0.6667	Remote Similarity	NPD7131	Phase 3
0.6667	Remote Similarity	NPD5433	Clinical (unspecified phase)
0.6653	Remote Similarity	NPD7853	Phase 2
0.6653	Remote Similarity	NPD8492	Approved
0.6652	Remote Similarity	NPD7547	Clinical (unspecified phase)
0.6652	Remote Similarity	NPD7566	Clinical (unspecified phase)
0.6636	Remote Similarity	NPD6089	Clinical (unspecified phase)
0.6623	Remote Similarity	NPD3945	Discontinued
0.6609	Remote Similarity	NPD3940	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD6824	Clinical (unspecified phase)
0.6607	Remote Similarity	NPD4130	Phase 3
0.6607	Remote Similarity	NPD8161	Suspended
0.6602	Remote Similarity	NPD2681	Approved
0.6602	Remote Similarity	NPD2680	Approved
0.6601	Remote Similarity	NPD7318	Phase 3
0.6601	Remote Similarity	NPD1012	Discontinued
0.6597	Remote Similarity	NPD7796	Approved
0.6597	Remote Similarity	NPD7797	Approved
0.6595	Remote Similarity	NPD7180	Phase 3
0.6592	Remote Similarity	NPD7597	Clinical (unspecified phase)
0.6589	Remote Similarity	NPD3154	Approved
0.6589	Remote Similarity	NPD3153	Approved
0.6582	Remote Similarity	NPD6199	Discontinued
0.6562	Remote Similarity	NPD6644	Discontinued
0.6562	Remote Similarity	NPD4467	Phase 2
0.6562	Remote Similarity	NPD4465	Phase 2
0.6561	Remote Similarity	NPD7811	Phase 3
0.6561	Remote Similarity	NPD7810	Phase 3
0.6561	Remote Similarity	NPD5547	Clinical (unspecified phase)
0.6559	Remote Similarity	NPD8367	Approved
0.6555	Remote Similarity	NPD7284	Clinical (unspecified phase)
0.6555	Remote Similarity	NPD2525	Clinical (unspecified phase)
0.6553	Remote Similarity	NPD2162	Clinical (unspecified phase)
0.6547	Remote Similarity	NPD2498	Approved
0.6545	Remote Similarity	NPD4979	Clinical (unspecified phase)
0.6542	Remote Similarity	NPD6556	Clinical (unspecified phase)
0.654	Remote Similarity	NPD7710	Clinical (unspecified phase)
0.6516	Remote Similarity	NPD7022	Phase 2
0.6507	Remote Similarity	NPD4494	Approved
0.6507	Remote Similarity	NPD4492	Approved
0.6502	Remote Similarity	NPD7317	Phase 3
0.6498	Remote Similarity	NPD8430	Approved
0.6496	Remote Similarity	NPD5507	Approved
0.6496	Remote Similarity	NPD5506	Approved
0.649	Remote Similarity	NPD5847	Phase 1
0.6489	Remote Similarity	NPD7891	Discontinued
0.6486	Remote Similarity	NPD7565	Approved
0.6485	Remote Similarity	NPD3442	Approved
0.6485	Remote Similarity	NPD3441	Approved
0.6481	Remote Similarity	NPD6393	Clinical (unspecified phase)
0.648	Remote Similarity	NPD8463	Approved
0.6476	Remote Similarity	NPD2907	Approved
0.6476	Remote Similarity	NPD2906	Approved
0.6476	Remote Similarity	NPD4082	Approved
0.6471	Remote Similarity	NPD6621	Clinical (unspecified phase)
0.6468	Remote Similarity	NPD8356	Approved
0.6456	Remote Similarity	NPD3263	Phase 3
0.6453	Remote Similarity	NPD980	Clinical (unspecified phase)
0.645	Remote Similarity	NPD4667	Clinical (unspecified phase)
0.645	Remote Similarity	NPD4186	Clinical (unspecified phase)
0.6449	Remote Similarity	NPD7132	Clinical (unspecified phase)
0.6449	Remote Similarity	NPD3253	Clinical (unspecified phase)
0.6449	Remote Similarity	NPD6716	Phase 1
0.6438	Remote Similarity	NPD7570	Approved
0.6438	Remote Similarity	NPD7569	Approved
0.6432	Remote Similarity	NPD6654	Clinical (unspecified phase)
0.6432	Remote Similarity	NPD6625	Approved
0.6429	Remote Similarity	NPD6238	Discontinued
0.6429	Remote Similarity	NPD8255	Phase 2
0.6425	Remote Similarity	NPD8249	Clinical (unspecified phase)
0.6419	Remote Similarity	NPD5645	Phase 3
0.6415	Remote Similarity	NPD3965	Phase 1
0.6406	Remote Similarity	NPD4515	Suspended
0.6398	Remote Similarity	NPD4443	Clinical (unspecified phase)
0.6394	Remote Similarity	NPD6037	Discontinued
0.6391	Remote Similarity	NPD4493	Discontinued
0.639	Remote Similarity	NPD2842	Clinical (unspecified phase)
0.639	Remote Similarity	NPD7031	Phase 1
0.639	Remote Similarity	NPD6060	Clinical (unspecified phase)
0.6388	Remote Similarity	NPD6807	Phase 3
0.6388	Remote Similarity	NPD6905	Phase 2
0.6385	Remote Similarity	NPD5557	Phase 1
0.6381	Remote Similarity	NPD2215	Approved
0.6381	Remote Similarity	NPD2216	Approved
0.638	Remote Similarity	NPD7256	Discontinued
0.6379	Remote Similarity	NPD4897	Phase 2
0.6376	Remote Similarity	NPD1898	Discontinued
0.6376	Remote Similarity	NPD3592	Approved
0.6376	Remote Similarity	NPD3591	Approved
0.6376	Remote Similarity	NPD4435	Approved
0.6372	Remote Similarity	NPD3802	Phase 3
0.6371	Remote Similarity	NPD7820	Phase 3
0.6367	Remote Similarity	NPD8016	Phase 3
0.6367	Remote Similarity	NPD8017	Clinical (unspecified phase)
0.6367	Remote Similarity	NPD7560	Approved
0.6364	Remote Similarity	NPD3888	Discontinued
0.6364	Remote Similarity	NPD2247	Approved
0.6364	Remote Similarity	NPD4740	Approved
0.6364	Remote Similarity	NPD2249	Approved
0.6364	Remote Similarity	NPD5866	Approved
0.6359	Remote Similarity	NPD6339	Approved
0.6359	Remote Similarity	NPD6340	Approved
0.6359	Remote Similarity	NPD6063	Approved
0.6356	Remote Similarity	NPD7476	Discontinued
0.6351	Remote Similarity	NPD5078	Clinical (unspecified phase)
0.6348	Remote Similarity	NPD3893	Discontinued
0.6345	Remote Similarity	NPD7821	Clinical (unspecified phase)
0.6341	Remote Similarity	NPD1769	Discontinued
0.634	Remote Similarity	NPD6974	Phase 3
0.6337	Remote Similarity	NPD8330	Clinical (unspecified phase)
0.6336	Remote Similarity	NPD4455	Discontinued
0.6332	Remote Similarity	NPD4022	Approved
0.6332	Remote Similarity	NPD3472	Approved
0.633	Remote Similarity	NPD4434	Approved
0.6329	Remote Similarity	NPD8311	Discontinued
0.6327	Remote Similarity	NPD5848	Clinical (unspecified phase)
0.6323	Remote Similarity	NPD7238	Clinical (unspecified phase)
0.6318	Remote Similarity	NPD6058	Phase 2
0.6318	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6318	Remote Similarity	NPD8491	Approved
0.6313	Remote Similarity	NPD6851	Approved
0.6313	Remote Similarity	NPD6853	Approved
0.6313	Remote Similarity	NPD6557	Phase 2
0.6307	Remote Similarity	NPD5479	Discontinued
0.6306	Remote Similarity	NPD4771	Phase 2
0.6306	Remote Similarity	NPD4413	Clinical (unspecified phase)
0.6304	Remote Similarity	NPD4710	Clinical (unspecified phase)
0.6303	Remote Similarity	NPD7687	Clinical (unspecified phase)
0.6301	Remote Similarity	NPD6608	Clinical (unspecified phase)
0.6292	Remote Similarity	NPD8469	Approved
0.6291	Remote Similarity	NPD8022	Clinical (unspecified phase)
0.6291	Remote Similarity	NPD3909	Discontinued
0.6288	Remote Similarity	NPD7263	Phase 2
0.6287	Remote Similarity	NPD7805	Phase 3
0.6284	Remote Similarity	NPD6967	Phase 2
0.6283	Remote Similarity	NPD6604	Discontinued
0.6282	Remote Similarity	NPD7475	Clinical (unspecified phase)
0.6281	Remote Similarity	NPD5481	Discontinued
0.6281	Remote Similarity	NPD7688	Phase 1
0.6281	Remote Similarity	NPD8067	Phase 3
0.6277	Remote Similarity	NPD4900	Clinical (unspecified phase)
0.6277	Remote Similarity	NPD3372	Discontinued
0.6276	Remote Similarity	NPD6247	Clinical (unspecified phase)
0.6275	Remote Similarity	NPD7417	Discontinued
0.6274	Remote Similarity	NPD2246	Approved
0.6274	Remote Similarity	NPD3953	Clinical (unspecified phase)
0.6274	Remote Similarity	NPD2248	Approved
0.6274	Remote Similarity	NPD3951	Phase 3
0.6274	Remote Similarity	NPD6607	Clinical (unspecified phase)
0.6274	Remote Similarity	NPD3952	Approved
0.6273	Remote Similarity	NPD7630	Phase 3
0.6273	Remote Similarity	NPD7628	Phase 3
0.6273	Remote Similarity	NPD1986	Approved
0.6273	Remote Similarity	NPD7629	Clinical (unspecified phase)
0.6273	Remote Similarity	NPD4259	Approved
0.6273	Remote Similarity	NPD4258	Approved
0.6273	Remote Similarity	NPD2843	Phase 2
0.6273	Remote Similarity	NPD2845	Phase 2
0.6272	Remote Similarity	NPD4456	Clinical (unspecified phase)
0.6268	Remote Similarity	NPD8303	Discontinued
0.6267	Remote Similarity	NPD7281	Phase 3
0.6267	Remote Similarity	NPD7280	Phase 3
0.6261	Remote Similarity	NPD4539	Phase 1
0.6261	Remote Similarity	NPD6160	Clinical (unspecified phase)
0.6256	Remote Similarity	NPD2779	Approved
0.6255	Remote Similarity	NPD8460	Approved
0.6255	Remote Similarity	NPD8459	Approved
0.625	Remote Similarity	NPD4871	Phase 2
0.625	Remote Similarity	NPD3692	Discontinued
0.625	Remote Similarity	NPD5640	Discontinued
0.625	Remote Similarity	NPD7603	Discontinued
0.625	Remote Similarity	NPD7149	Clinical (unspecified phase)
0.6245	Remote Similarity	NPD8363	Approved
0.6245	Remote Similarity	NPD3783	Clinical (unspecified phase)
0.6245	Remote Similarity	NPD3006	Discontinued
0.6245	Remote Similarity	NPD8364	Approved
0.6244	Remote Similarity	NPD5938	Phase 3
0.6239	Remote Similarity	NPD7559	Phase 2
0.6239	Remote Similarity	NPD4496	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