NPASS Compound

Structure

CID315058 OpenBabel06191716132D 40 43 0 0 1 0 0 0 0 0999 V2000 3.0079 -2.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4317 1.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4205 1.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6986 2.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9205 2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9073 1.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7734 3.2319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9073 0.7319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0413 2.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0413 0.2319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4945 -0.9706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4727 -0.7626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5772 0.2319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4432 0.7319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4432 1.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5996 3.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0413 3.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1753 0.7319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 2.2319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5552 3.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9073 3.7319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 1.0181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7734 0.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 0.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0413 -0.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 -1.8841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 2.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4505 4.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1753 3.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 1.7226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2158 -1.4318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1753 1.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 0.6386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 0.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 25 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 19 1 0 0 0 0 9 26 1 6 0 0 0 10 13 1 0 0 0 0 10 29 1 6 0 0 0 11 20 1 0 0 0 0 11 38 1 0 0 0 0 12 27 2 0 0 0 0 12 30 1 0 0 0 0 13 22 1 0 0 0 0 13 31 1 6 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 32 1 1 0 0 0 15 16 1 0 0 0 0 15 37 1 1 0 0 0 16 17 1 6 0 0 0 16 39 1 0 0 0 0 17 18 1 6 0 0 0 17 40 1 0 0 0 0 18 24 2 0 0 0 0 18 33 1 0 0 0 0 19 25 2 0 0 0 0 19 34 1 0 0 0 0 20 26 2 3 0 0 0 20 35 1 0 0 0 0 21 28 1 6 0 0 0 21 39 1 0 0 0 0 22 38 1 0 0 0 0 22 40 1 1 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 36 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: NPC315058

*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
IC50	18
MIC	8

Activity Type	# Activity
Cell Line	8
Individual Protein	3
Organism	8
Others	6
SINGLE PROTEIN	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT5885	Individual Protein	Phospho-N-acetylmuramoyl-pentapeptide-transferase	Escherichia coli K-12	IC50	=	0.01	ug.mL-1	PMID[541304]
NPT5885	Individual Protein	Phospho-N-acetylmuramoyl-pentapeptide-transferase	Escherichia coli K-12	IC50	=	0.01	ug.mL-1	PMID[541305]
NPT5885	Individual Protein	Phospho-N-acetylmuramoyl-pentapeptide-transferase	Escherichia coli K-12	IC50	=	18.0	nM	PMID[541305]
NPT91	Cell Line	KB	Homo sapiens	IC50	>	50000.0	nM	PMID[541306]
NPT2245	Cell Line	SiHa	Homo sapiens	IC50	>	50000.0	nM	PMID[541306]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	>	50000.0	nM	PMID[541306]
NPT579	Cell Line	DLD-1	Homo sapiens	IC50	>	50000.0	nM	PMID[541306]
NPT2309	Cell Line	CAPAN-1	Homo sapiens	IC50	>	50000.0	nM	PMID[541306]
NPT461	Cell Line	PANC-1	Homo sapiens	IC50	>	50000.0	nM	PMID[541306]
NPT2297	Cell Line	ASPC1	Homo sapiens	IC50	>	50000.0	nM	PMID[541306]
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	>	50000.0	nM	PMID[541306]
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC	=	12.5	ug.mL-1	PMID[541304]
NPT1513	Organism	Mycobacterium avium	Mycobacterium avium	MIC	=	8.0	ug.mL-1	PMID[541304]
NPT86	Organism	Mycobacterium intracellulare	Mycobacterium intracellulare	MIC	=	8.0	ug.mL-1	PMID[541304]
NPT1828	Organism	Mycobacterium kansasii	Mycobacterium kansasii	MIC	=	8.0	ug.mL-1	PMID[541304]
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC	=	12.5	ug.mL-1	PMID[541305]
NPT1513	Organism	Mycobacterium avium	Mycobacterium avium	MIC	=	8.0	ug.mL-1	PMID[541305]
NPT86	Organism	Mycobacterium intracellulare	Mycobacterium intracellulare	MIC	=	8.0	ug.mL-1	PMID[541305]
NPT1828	Organism	Mycobacterium kansasii	Mycobacterium kansasii	MIC	=	8.0	ug.mL-1	PMID[541305]
NPT2	Others	Unspecified		IC50	=	130.0	nM	PMID[541306]
NPT2	Others	Unspecified		IC50	>	50000.0	nM	PMID[541306]
NPT27560	SINGLE PROTEIN	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase	Homo sapiens	IC50	>	50000.0	nM	PMID[541306]

☑ 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 NPC315058 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	338
0.1-0.2	3650
0.2-0.3	26494
0.3-0.4	8807
0.4-0.5	2951
0.5-0.6	347
0.6-0.7	68
0.7-0.8	38
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9746	High Similarity	NPC313962
0.7258	Intermediate Similarity	NPC149843
0.7258	Intermediate Similarity	NPC155087
0.687	Remote Similarity	NPC89051
0.687	Remote Similarity	NPC43246
0.6693	Remote Similarity	NPC329277
0.6642	Remote Similarity	NPC325750
0.6641	Remote Similarity	NPC478024
0.6617	Remote Similarity	NPC313813
0.6612	Remote Similarity	NPC36985
0.6612	Remote Similarity	NPC17892
0.6609	Remote Similarity	NPC106780
0.6557	Remote Similarity	NPC283698
0.6557	Remote Similarity	NPC73765
0.6525	Remote Similarity	NPC210456
0.6525	Remote Similarity	NPC163352
0.6475	Remote Similarity	NPC284651
0.6443	Remote Similarity	NPC247776
0.6443	Remote Similarity	NPC475278
0.6443	Remote Similarity	NPC309450
0.6443	Remote Similarity	NPC304299
0.6443	Remote Similarity	NPC475266
0.6417	Remote Similarity	NPC315063
0.6393	Remote Similarity	NPC182632
0.6393	Remote Similarity	NPC282705
0.6364	Remote Similarity	NPC324390
0.6333	Remote Similarity	NPC71866
0.6329	Remote Similarity	NPC316244
0.6311	Remote Similarity	NPC322594
0.6311	Remote Similarity	NPC320249
0.629	Remote Similarity	NPC35269
0.629	Remote Similarity	NPC23454
0.629	Remote Similarity	NPC262312
0.629	Remote Similarity	NPC70323
0.6281	Remote Similarity	NPC171116
0.6279	Remote Similarity	NPC55336
0.6271	Remote Similarity	NPC112842
0.6271	Remote Similarity	NPC228638
0.6271	Remote Similarity	NPC71339
0.626	Remote Similarity	NPC15851
0.626	Remote Similarity	NPC475603
0.626	Remote Similarity	NPC309898
0.626	Remote Similarity	NPC475125
0.626	Remote Similarity	NPC61894
0.626	Remote Similarity	NPC473581
0.626	Remote Similarity	NPC186840
0.626	Remote Similarity	NPC111567
0.626	Remote Similarity	NPC263545
0.626	Remote Similarity	NPC473950
0.626	Remote Similarity	NPC473604
0.6259	Remote Similarity	NPC245534
0.6241	Remote Similarity	NPC251122
0.619	Remote Similarity	NPC45313
0.6179	Remote Similarity	NPC74672
0.6179	Remote Similarity	NPC43074
0.6179	Remote Similarity	NPC209047
0.6179	Remote Similarity	NPC242503
0.6179	Remote Similarity	NPC139782
0.616	Remote Similarity	NPC157353
0.616	Remote Similarity	NPC3568
0.616	Remote Similarity	NPC282088
0.616	Remote Similarity	NPC156782
0.616	Remote Similarity	NPC54961
0.616	Remote Similarity	NPC192066
0.616	Remote Similarity	NPC17290
0.616	Remote Similarity	NPC256570
0.616	Remote Similarity	NPC158445
0.6136	Remote Similarity	NPC315426
0.6127	Remote Similarity	NPC36254
0.6107	Remote Similarity	NPC74035
0.6099	Remote Similarity	NPC273185
0.608	Remote Similarity	NPC324516
0.608	Remote Similarity	NPC318166
0.6063	Remote Similarity	NPC183449
0.6063	Remote Similarity	NPC8098
0.6063	Remote Similarity	NPC197294
0.6061	Remote Similarity	NPC475918
0.6048	Remote Similarity	NPC327344
0.6032	Remote Similarity	NPC317639
0.5987	Remote Similarity	NPC315210
0.5987	Remote Similarity	NPC315848
0.5985	Remote Similarity	NPC241597
0.5984	Remote Similarity	NPC62927
0.5984	Remote Similarity	NPC190334
0.5972	Remote Similarity	NPC471263
0.5969	Remote Similarity	NPC328914
0.5954	Remote Similarity	NPC477198
0.5948	Remote Similarity	NPC329077
0.594	Remote Similarity	NPC201128
0.5912	Remote Similarity	NPC314306
0.5906	Remote Similarity	NPC318142
0.5814	Remote Similarity	NPC328779
0.5781	Remote Similarity	NPC280946
0.5781	Remote Similarity	NPC226769
0.5781	Remote Similarity	NPC6166
0.5767	Remote Similarity	NPC477398
0.5764	Remote Similarity	NPC471262
0.5763	Remote Similarity	NPC325902
0.5762	Remote Similarity	NPC471256
0.5746	Remote Similarity	NPC166242
0.5746	Remote Similarity	NPC322449
0.5746	Remote Similarity	NPC189854
0.5746	Remote Similarity	NPC92874
0.5746	Remote Similarity	NPC62845
0.5738	Remote Similarity	NPC229249
0.5736	Remote Similarity	NPC120887
0.5736	Remote Similarity	NPC90240
0.5734	Remote Similarity	NPC470652
0.5733	Remote Similarity	NPC314361
0.5724	Remote Similarity	NPC471255
0.5714	Remote Similarity	NPC316807
0.5704	Remote Similarity	NPC325900
0.5704	Remote Similarity	NPC10897
0.5697	Remote Similarity	NPC317377
0.5697	Remote Similarity	NPC321485
0.5692	Remote Similarity	NPC475503
0.568	Remote Similarity	NPC328806
0.5676	Remote Similarity	NPC163783
0.5674	Remote Similarity	NPC296043
0.5672	Remote Similarity	NPC314398
0.5672	Remote Similarity	NPC239705
0.5672	Remote Similarity	NPC314413
0.5655	Remote Similarity	NPC20035
0.5634	Remote Similarity	NPC329216
0.5612	Remote Similarity	NPC29501
0.5606	Remote Similarity	NPC315170

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 NPC315058 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	161
0.1-0.2	761
0.2-0.3	2430
0.3-0.4	3161
0.4-0.5	2105
0.5-0.6	422
0.6-0.7	63
0.7-0.8	46
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
0.6993	Remote Similarity	NPD7761	Suspended
0.687	Remote Similarity	NPD9581	Clinical (unspecified phase)
0.687	Remote Similarity	NPD9580	Clinical (unspecified phase)
0.6807	Remote Similarity	NPD1686	Approved
0.6693	Remote Similarity	NPD3129	Phase 3
0.6639	Remote Similarity	NPD9565	Discontinued
0.6614	Remote Similarity	NPD3128	Phase 3
0.6585	Remote Similarity	NPD502	Approved
0.6557	Remote Similarity	NPD9639	Clinical (unspecified phase)
0.6535	Remote Similarity	NPD1407	Approved
0.6525	Remote Similarity	NPD241	Discontinued
0.6496	Remote Similarity	NPD9557	Clinical (unspecified phase)
0.6493	Remote Similarity	NPD3139	Phase 3
0.6449	Remote Similarity	NPD6436	Phase 3
0.6444	Remote Similarity	NPD6935	Phase 3
0.6444	Remote Similarity	NPD6936	Clinical (unspecified phase)
0.6434	Remote Similarity	NPD1385	Discontinued
0.6418	Remote Similarity	NPD3138	Phase 3
0.6417	Remote Similarity	NPD755	Phase 3
0.6417	Remote Similarity	NPD841	Approved
0.6341	Remote Similarity	NPD501	Phase 1
0.6328	Remote Similarity	NPD1061	Clinical (unspecified phase)
0.6311	Remote Similarity	NPD251	Approved
0.6277	Remote Similarity	NPD7756	Clinical (unspecified phase)
0.6271	Remote Similarity	NPD280	Approved
0.6202	Remote Similarity	NPD244	Clinical (unspecified phase)
0.6179	Remote Similarity	NPD8522	Clinical (unspecified phase)
0.6167	Remote Similarity	NPD240	Phase 3
0.6154	Remote Similarity	NPD9556	Approved
0.6154	Remote Similarity	NPD9558	Phase 3
0.6142	Remote Similarity	NPD5789	Clinical (unspecified phase)
0.6116	Remote Similarity	NPD1760	Approved
0.6102	Remote Similarity	NPD9561	Approved
0.6102	Remote Similarity	NPD9560	Approved
0.605	Remote Similarity	NPD9546	Phase 2
0.6048	Remote Similarity	NPD6943	Clinical (unspecified phase)
0.6048	Remote Similarity	NPD9585	Discontinued
0.6043	Remote Similarity	NPD6918	Phase 1
0.6033	Remote Similarity	NPD170	Approved
0.6031	Remote Similarity	NPD4743	Phase 2
0.6014	Remote Similarity	NPD4832	Approved
0.6014	Remote Similarity	NPD4830	Approved
0.6014	Remote Similarity	NPD869	Approved
0.6014	Remote Similarity	NPD4831	Approved
0.6	Remote Similarity	NPD238	Clinical (unspecified phase)
0.6	Remote Similarity	NPD239	Phase 2
0.6	Remote Similarity	NPD6421	Discontinued
0.6	Remote Similarity	NPD9533	Phase 2
0.5985	Remote Similarity	NPD3731	Phase 3
0.5985	Remote Similarity	NPD6946	Approved
0.5984	Remote Similarity	NPD9602	Phase 3
0.5984	Remote Similarity	NPD9604	Approved
0.5984	Remote Similarity	NPD762	Discontinued
0.5984	Remote Similarity	NPD9603	Phase 3
0.5969	Remote Similarity	NPD1454	Phase 3
0.5969	Remote Similarity	NPD1455	Phase 3
0.5912	Remote Similarity	NPD6429	Approved
0.5912	Remote Similarity	NPD7914	Suspended
0.5912	Remote Similarity	NPD6430	Approved
0.5909	Remote Similarity	NPD8045	Clinical (unspecified phase)
0.5904	Remote Similarity	NPD5219	Approved
0.5904	Remote Similarity	NPD5218	Approved
0.5902	Remote Similarity	NPD9562	Discovery
0.5891	Remote Similarity	NPD192	Phase 2
0.5882	Remote Similarity	NPD1804	Phase 2
0.5882	Remote Similarity	NPD1805	Phase 2
0.5878	Remote Similarity	NPD7651	Approved
0.5862	Remote Similarity	NPD4816	Clinical (unspecified phase)
0.5846	Remote Similarity	NPD223	Clinical (unspecified phase)
0.5821	Remote Similarity	NPD1428	Phase 2
0.5808	Remote Similarity	NPD4521	Clinical (unspecified phase)
0.5785	Remote Similarity	NPD9559	Phase 1
0.5785	Remote Similarity	NPD9529	Phase 1
0.5748	Remote Similarity	NPD279	Clinical (unspecified phase)
0.5738	Remote Similarity	NPD9601	Approved
0.5738	Remote Similarity	NPD205	Approved
0.5692	Remote Similarity	NPD6428	Approved
0.5672	Remote Similarity	NPD3161	Clinical (unspecified phase)
0.5634	Remote Similarity	NPD7992	Clinical (unspecified phase)
0.5615	Remote Similarity	NPD514	Clinical (unspecified phase)
0.5606	Remote Similarity	NPD765	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