NPASS Compound

Structure

Physi-Chem Properties

Molecular Weight:	433.78
Volume:	258.842
LogP:	5.955
LogD:	2.932
LogS:	-8.299
# Rotatable Bonds:	0
TPSA:	38.69
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	6

MedChem Properties

QED Drug-Likeness Score:	0.5
Synthetic Accessibility Score:	2.94
Fsp3:	0.0
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.954
MDCK Permeability:	1.6278794646495953e-05
Pgp-inhibitor:	1.0
Pgp-substrate:	0.0
Human Intestinal Absorption (HIA):	0.922
20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.165
Plasma Protein Binding (PPB):	99.8140640258789%
Volume Distribution (VD):	1.17
Pgp-substrate:	3.6277596950531006%

ADMET: Metabolism

CYP1A2-inhibitor:	0.983
CYP1A2-substrate:	0.173
CYP2C19-inhibitor:	0.868
CYP2C19-substrate:	0.131
CYP2C9-inhibitor:	0.752
CYP2C9-substrate:	0.613
CYP2D6-inhibitor:	0.212
CYP2D6-substrate:	0.687
CYP3A4-inhibitor:	0.128
CYP3A4-substrate:	0.146

ADMET: Excretion

Clearance (CL):	1.062
Half-life (T1/2):	0.218

ADMET: Toxicity

hERG Blockers:	0.039
Human Hepatotoxicity (H-HT):	0.229
Drug-inuced Liver Injury (DILI):	0.355
AMES Toxicity:	0.011
Rat Oral Acute Toxicity:	0.963
Maximum Recommended Daily Dose:	0.94
Skin Sensitization:	0.866
Carcinogencity:	0.569
Eye Corrosion:	0.263
Eye Irritation:	0.96
Respiratory Toxicity:	0.954

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC45728

Natural Product ID:	NPC45728
*Common Name:**	Spongiadioxin C
IUPAC Name:	3,6,8-tribromodibenzo-p-dioxin-1-ol
Synonyms:	Spongiadioxin C
Standard InCHIKey:	XZPITRJUKODSMI-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C12H5Br3O3/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4,16H
SMILES:	Brc1cc(O)c2c(c1)Oc1c(O2)cc(cc1Br)Br
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL185753
PubChem CID:	636835
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000002] Organoheterocyclic compounds [CHEMONTID:0002100] Benzodioxins [CHEMONTID:0001379] Benzo-p-dioxins [CHEMONTID:0001381] Dibenzo-p-dioxins

*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
NPO24471	Dysidea dendyi	Species	Dysideidae	Eukaryota	n.a.	Australian	n.a.	PMID[11434317]
NPO24471	Dysidea dendyi	Species	Dysideidae	Eukaryota	n.a.	n.a.	n.a.	PMID[12193037]
NPO24471	Dysidea dendyi	Species	Dysideidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
IC50	4
Others	1

Activity Type	# Activity
Individual Protein	2
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1119	Individual Protein	Arachidonate 12-lipoxygenase	Homo sapiens	IC50	=	30000.0	nM	PMID[537013]
NPT35	Others	n.a.		CLogP	=	6.66	n.a.	PMID[537013]
NPT792	Individual Protein	Arachidonate 15-lipoxygenase	Homo sapiens	IC50	=	800.0	nM	PMID[537013]
NPT2	Others	Unspecified		IC50	>	100000.0	nM	PMID[537013]
NPT2	Others	Unspecified		IC50	=	5700.0	nM	PMID[537014]

☑ 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 NPC45728 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	961
0.1-0.2	6195
0.2-0.3	14475
0.3-0.4	4665
0.4-0.5	6808
0.5-0.6	8026
0.6-0.7	1482
0.7-0.8	34
0.8-0.85	10
0.85-0.9	32
0.9-0.95	6
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9754	High Similarity	NPC206183
0.9754	High Similarity	NPC222684
0.936	High Similarity	NPC178301
0.9256	High Similarity	NPC235166
0.9083	High Similarity	NPC104124
0.9032	High Similarity	NPC1744
0.9032	High Similarity	NPC163019
0.9008	High Similarity	NPC44270
0.9008	High Similarity	NPC86007
0.8934	High Similarity	NPC63317
0.8934	High Similarity	NPC41232
0.8862	High Similarity	NPC153580
0.8862	High Similarity	NPC226737
0.8862	High Similarity	NPC196371
0.8862	High Similarity	NPC170824
0.8862	High Similarity	NPC47769
0.8862	High Similarity	NPC299939
0.8806	High Similarity	NPC8577
0.879	High Similarity	NPC173511
0.879	High Similarity	NPC88733
0.879	High Similarity	NPC137922
0.879	High Similarity	NPC40302
0.877	High Similarity	NPC191194
0.872	High Similarity	NPC97157
0.872	High Similarity	NPC175520
0.872	High Similarity	NPC159866
0.872	High Similarity	NPC25134
0.872	High Similarity	NPC64130
0.872	High Similarity	NPC295879
0.8651	High Similarity	NPC68350
0.8651	High Similarity	NPC197576
0.8651	High Similarity	NPC230013
0.8651	High Similarity	NPC81149
0.8651	High Similarity	NPC131940
0.864	High Similarity	NPC474375
0.8293	Intermediate Similarity	NPC221301
0.8226	Intermediate Similarity	NPC162294
0.816	Intermediate Similarity	NPC264379
0.8031	Intermediate Similarity	NPC71186
0.8	Intermediate Similarity	NPC286337
0.7829	Intermediate Similarity	NPC214289
0.7812	Intermediate Similarity	NPC76915
0.7812	Intermediate Similarity	NPC151617
0.7808	Intermediate Similarity	NPC152947
0.771	Intermediate Similarity	NPC205850
0.7686	Intermediate Similarity	NPC319933
0.7594	Intermediate Similarity	NPC105147
0.7594	Intermediate Similarity	NPC228875
0.7594	Intermediate Similarity	NPC126216
0.7561	Intermediate Similarity	NPC307875
0.7388	Intermediate Similarity	NPC145780
0.7372	Intermediate Similarity	NPC110677
0.7302	Intermediate Similarity	NPC124712
0.7226	Intermediate Similarity	NPC228972
0.7226	Intermediate Similarity	NPC122792
0.7222	Intermediate Similarity	NPC232654
0.7194	Intermediate Similarity	NPC5447
0.7194	Intermediate Similarity	NPC250432
0.7154	Intermediate Similarity	NPC314803
0.7153	Intermediate Similarity	NPC192810
0.7143	Intermediate Similarity	NPC226331
0.7143	Intermediate Similarity	NPC46274
0.7122	Intermediate Similarity	NPC181361
0.7122	Intermediate Similarity	NPC469622
0.7122	Intermediate Similarity	NPC189589
0.7101	Intermediate Similarity	NPC221090
0.7083	Intermediate Similarity	NPC245386
0.708	Intermediate Similarity	NPC152722
0.7071	Intermediate Similarity	NPC210355
0.7071	Intermediate Similarity	NPC37074
0.7071	Intermediate Similarity	NPC216836
0.7071	Intermediate Similarity	NPC470699
0.7063	Intermediate Similarity	NPC127624
0.7063	Intermediate Similarity	NPC202762
0.7063	Intermediate Similarity	NPC86655
0.7055	Intermediate Similarity	NPC271942
0.7042	Intermediate Similarity	NPC91291
0.7015	Intermediate Similarity	NPC9248
0.7014	Intermediate Similarity	NPC244890
0.7007	Intermediate Similarity	NPC190454
0.7007	Intermediate Similarity	NPC97432
0.7	Intermediate Similarity	NPC298845
0.6993	Remote Similarity	NPC220825
0.6993	Remote Similarity	NPC42760
0.6993	Remote Similarity	NPC268266
0.6993	Remote Similarity	NPC268342
0.6985	Remote Similarity	NPC61516
0.6985	Remote Similarity	NPC10932
0.6985	Remote Similarity	NPC247364
0.6985	Remote Similarity	NPC232084
0.6972	Remote Similarity	NPC45824
0.6966	Remote Similarity	NPC170694
0.6966	Remote Similarity	NPC317380
0.6957	Remote Similarity	NPC71579
0.6957	Remote Similarity	NPC262253
0.6957	Remote Similarity	NPC473411
0.695	Remote Similarity	NPC469621
0.695	Remote Similarity	NPC50368
0.6947	Remote Similarity	NPC255068
0.6944	Remote Similarity	NPC61477
0.6944	Remote Similarity	NPC474134
0.6944	Remote Similarity	NPC126029
0.6944	Remote Similarity	NPC261619
0.6944	Remote Similarity	NPC185604
0.6944	Remote Similarity	NPC219876
0.6944	Remote Similarity	NPC78770
0.6944	Remote Similarity	NPC131128
0.6944	Remote Similarity	NPC15658
0.694	Remote Similarity	NPC193067
0.6934	Remote Similarity	NPC276195
0.6923	Remote Similarity	NPC214860
0.6923	Remote Similarity	NPC472338
0.6923	Remote Similarity	NPC226493
0.6923	Remote Similarity	NPC208769
0.6923	Remote Similarity	NPC160081
0.6918	Remote Similarity	NPC94750
0.6918	Remote Similarity	NPC234333
0.6918	Remote Similarity	NPC260898
0.6918	Remote Similarity	NPC474206
0.6918	Remote Similarity	NPC121812
0.6918	Remote Similarity	NPC112246
0.6918	Remote Similarity	NPC47398
0.6918	Remote Similarity	NPC470356
0.6918	Remote Similarity	NPC112939
0.6912	Remote Similarity	NPC226629
0.6906	Remote Similarity	NPC473572
0.6906	Remote Similarity	NPC95168
0.6906	Remote Similarity	NPC474169
0.6906	Remote Similarity	NPC217854
0.6901	Remote Similarity	NPC247146
0.6897	Remote Similarity	NPC168059
0.6897	Remote Similarity	NPC229442
0.6897	Remote Similarity	NPC36661
0.6889	Remote Similarity	NPC259638
0.6875	Remote Similarity	NPC309787
0.6875	Remote Similarity	NPC472597
0.6875	Remote Similarity	NPC287780
0.6871	Remote Similarity	NPC16435
0.6871	Remote Similarity	NPC227503
0.6871	Remote Similarity	NPC306441
0.6871	Remote Similarity	NPC474639
0.6871	Remote Similarity	NPC269091
0.6871	Remote Similarity	NPC162659
0.6871	Remote Similarity	NPC302701
0.6871	Remote Similarity	NPC270456
0.6871	Remote Similarity	NPC248727
0.6871	Remote Similarity	NPC230734
0.6871	Remote Similarity	NPC265433
0.687	Remote Similarity	NPC247871
0.6857	Remote Similarity	NPC5796
0.6857	Remote Similarity	NPC25817
0.6857	Remote Similarity	NPC206487
0.6855	Remote Similarity	NPC38980
0.6853	Remote Similarity	NPC85049
0.6849	Remote Similarity	NPC256307
0.6849	Remote Similarity	NPC66840
0.6849	Remote Similarity	NPC106215
0.6835	Remote Similarity	NPC229213
0.6835	Remote Similarity	NPC41562
0.6829	Remote Similarity	NPC114325
0.6829	Remote Similarity	NPC16649
0.6828	Remote Similarity	NPC7903
0.6828	Remote Similarity	NPC201587
0.6828	Remote Similarity	NPC35932
0.6828	Remote Similarity	NPC253105
0.6828	Remote Similarity	NPC161203
0.6828	Remote Similarity	NPC160991
0.6828	Remote Similarity	NPC184447
0.6828	Remote Similarity	NPC16208
0.6828	Remote Similarity	NPC470752
0.6824	Remote Similarity	NPC326797
0.6824	Remote Similarity	NPC176051
0.6824	Remote Similarity	NPC65530
0.6824	Remote Similarity	NPC102904
0.6824	Remote Similarity	NPC211549
0.6824	Remote Similarity	NPC107551
0.6824	Remote Similarity	NPC474282
0.6824	Remote Similarity	NPC276490
0.6824	Remote Similarity	NPC103976
0.6824	Remote Similarity	NPC59324
0.6822	Remote Similarity	NPC473653
0.6812	Remote Similarity	NPC166759
0.6812	Remote Similarity	NPC471486
0.6809	Remote Similarity	NPC17943
0.6809	Remote Similarity	NPC193544
0.6809	Remote Similarity	NPC278552
0.6809	Remote Similarity	NPC233410
0.6809	Remote Similarity	NPC472093
0.6809	Remote Similarity	NPC57490
0.6809	Remote Similarity	NPC208950
0.6809	Remote Similarity	NPC117214
0.6809	Remote Similarity	NPC207179
0.6809	Remote Similarity	NPC475169
0.6809	Remote Similarity	NPC203133
0.6809	Remote Similarity	NPC167571
0.6809	Remote Similarity	NPC265483
0.6809	Remote Similarity	NPC299584
0.6809	Remote Similarity	NPC221077
0.6809	Remote Similarity	NPC60885
0.6809	Remote Similarity	NPC298757

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 NPC45728 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	679
0.1-0.2	1560
0.2-0.3	3355
0.3-0.4	2075
0.4-0.5	1124
0.5-0.6	321
0.6-0.7	36
0.7-0.8	0
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
0.7194	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD1613	Approved
0.6829	Remote Similarity	NPD9296	Approved
0.6772	Remote Similarity	NPD291	Approved
0.675	Remote Similarity	NPD9094	Approved
0.6715	Remote Similarity	NPD1548	Phase 1
0.6643	Remote Similarity	NPD1610	Phase 2
0.6642	Remote Similarity	NPD1408	Clinical (unspecified phase)
0.6621	Remote Similarity	NPD3027	Phase 3
0.6454	Remote Similarity	NPD915	Approved
0.6452	Remote Similarity	NPD9365	Approved
0.6438	Remote Similarity	NPD3537	Clinical (unspecified phase)
0.642	Remote Similarity	NPD4288	Approved
0.6357	Remote Similarity	NPD7534	Approved
0.6357	Remote Similarity	NPD7533	Approved
0.6327	Remote Similarity	NPD4908	Phase 1
0.6319	Remote Similarity	NPD4749	Approved
0.6303	Remote Similarity	NPD9093	Approved
0.6296	Remote Similarity	NPD556	Approved
0.6284	Remote Similarity	NPD4625	Phase 3
0.6267	Remote Similarity	NPD1558	Phase 1
0.625	Remote Similarity	NPD9089	Approved
0.6242	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6207	Remote Similarity	NPD2982	Phase 2
0.6207	Remote Similarity	NPD2983	Phase 2
0.6204	Remote Similarity	NPD228	Approved
0.6203	Remote Similarity	NPD1511	Approved
0.6196	Remote Similarity	NPD1934	Approved
0.6194	Remote Similarity	NPD968	Approved
0.6181	Remote Similarity	NPD1091	Approved
0.6181	Remote Similarity	NPD422	Phase 1
0.6149	Remote Similarity	NPD1653	Approved
0.6138	Remote Similarity	NPD2981	Phase 2
0.6125	Remote Similarity	NPD1512	Approved
0.6095	Remote Similarity	NPD4010	Discontinued
0.6065	Remote Similarity	NPD3454	Phase 3
0.6061	Remote Similarity	NPD2801	Approved
0.6061	Remote Similarity	NPD1465	Phase 2
0.6045	Remote Similarity	NPD9244	Approved
0.604	Remote Similarity	NPD3018	Phase 2
0.6034	Remote Similarity	NPD4287	Approved
0.6032	Remote Similarity	NPD9295	Approved
0.6029	Remote Similarity	NPD290	Approved
0.6029	Remote Similarity	NPD9552	Approved
0.6026	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.5988	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.5986	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.5964	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.5957	Remote Similarity	NPD9299	Approved
0.594	Remote Similarity	NPD1242	Phase 1
0.5926	Remote Similarity	NPD2184	Approved
0.5926	Remote Similarity	NPD2183	Approved
0.5926	Remote Similarity	NPD9501	Approved
0.5924	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.5924	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.5893	Remote Similarity	NPD3882	Suspended
0.5886	Remote Similarity	NPD1549	Phase 2
0.5867	Remote Similarity	NPD1469	Clinical (unspecified phase)
0.586	Remote Similarity	NPD6100	Approved
0.586	Remote Similarity	NPD6099	Approved
0.586	Remote Similarity	NPD8095	Phase 1
0.5839	Remote Similarity	NPD3225	Approved
0.5838	Remote Similarity	NPD6166	Phase 2
0.5838	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.5838	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.5828	Remote Similarity	NPD2861	Phase 2
0.5817	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.5783	Remote Similarity	NPD4675	Approved
0.5783	Remote Similarity	NPD4678	Approved
0.5759	Remote Similarity	NPD1551	Phase 2
0.5755	Remote Similarity	NPD2684	Approved
0.5753	Remote Similarity	NPD1797	Approved
0.5753	Remote Similarity	NPD1798	Approved
0.575	Remote Similarity	NPD1652	Phase 2
0.574	Remote Similarity	NPD2296	Approved
0.5739	Remote Similarity	NPD7054	Approved
0.5731	Remote Similarity	NPD6234	Discontinued
0.5724	Remote Similarity	NPD1103	Approved
0.5724	Remote Similarity	NPD1102	Approved
0.5714	Remote Similarity	NPD3750	Approved
0.5714	Remote Similarity	NPD6516	Phase 2
0.5714	Remote Similarity	NPD5846	Approved
0.5706	Remote Similarity	NPD7074	Phase 3
0.5706	Remote Similarity	NPD7213	Phase 3
0.5706	Remote Similarity	NPD7472	Approved
0.5706	Remote Similarity	NPD4357	Discontinued
0.5706	Remote Similarity	NPD7212	Phase 2
0.5695	Remote Similarity	NPD3827	Clinical (unspecified phase)
0.5694	Remote Similarity	NPD6671	Approved
0.5682	Remote Similarity	NPD3818	Discontinued
0.5671	Remote Similarity	NPD7447	Phase 1
0.5664	Remote Similarity	NPD5283	Phase 1
0.5647	Remote Similarity	NPD3817	Phase 2
0.5641	Remote Similarity	NPD3620	Phase 2
0.5641	Remote Similarity	NPD1240	Approved
0.5641	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.5633	Remote Similarity	NPD4538	Approved
0.5633	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.5633	Remote Similarity	NPD4536	Approved
0.5625	Remote Similarity	NPD3540	Phase 1
0.5617	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.5611	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.5605	Remote Similarity	NPD230	Phase 1
0.5605	Remote Similarity	NPD1933	Approved
0.5605	Remote Similarity	NPD4340	Discontinued
0.5602	Remote Similarity	NPD5403	Approved
0.56	Remote Similarity	NPD1608	Approved

Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data