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: NPC92689

*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

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT570 Individual Protein Arachidonate 5-lipoxygenase Homo sapiens IC50 = 65000.0 nM PMID[480358]
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 15848.9 nM PMID[480359]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 31622.8 nM PMID[480359]
NPT1139 Individual Protein Arachidonate 15-lipoxygenase, type II Homo sapiens Potency n.a. 19952.6 nM PMID[480359]
NPT546 Individual Protein Retinoid X receptor alpha Homo sapiens Potency n.a. 15848.9 nM PMID[480359]
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Potency n.a. 50118.7 nM PMID[480359]
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Potency n.a. 3548.1 nM PMID[480359]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 33491.5 nM PMID[480359]
NPT102 Individual Protein Interleukin-8 Homo sapiens Potency n.a. 42163.2 nM PMID[480359]
NPT103 Individual Protein Nuclear receptor ROR-gamma Homo sapiens Potency n.a. 66824.2 nM PMID[480359]
NPT2 Others Unspecified Potency n.a. 4335.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 9706.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 15384.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 1089.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 1726.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 6069.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 6124.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 4821.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 10793.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 10891.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 2153.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 6871.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 1524.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 1936.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 1710.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 970.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 2735.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 10000.0 nM PMID[480359]
NPT99 Individual Protein Peroxisome proliferator-activated receptor gamma Homo sapiens Potency n.a. 891.3 nM PMID[480359]

☑ 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 NPC92689 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.8488 Intermediate Similarity NPC307456
0.8295 Intermediate Similarity NPC15839
0.7791 Intermediate Similarity NPC301874
0.7738 Intermediate Similarity NPC271732
0.7684 Intermediate Similarity NPC78154
0.7449 Intermediate Similarity NPC476483
0.7128 Intermediate Similarity NPC134825
0.7079 Intermediate Similarity NPC66775
0.7048 Intermediate Similarity NPC474430
0.701 Intermediate Similarity NPC262295
0.6979 Remote Similarity NPC229477
0.6939 Remote Similarity NPC111233
0.6939 Remote Similarity NPC30445
0.6869 Remote Similarity NPC315403
0.6869 Remote Similarity NPC173991
0.6857 Remote Similarity NPC326792
0.6852 Remote Similarity NPC24060
0.68 Remote Similarity NPC191444
0.6789 Remote Similarity NPC37584
0.6768 Remote Similarity NPC297532
0.67 Remote Similarity NPC107135
0.67 Remote Similarity NPC176858
0.6667 Remote Similarity NPC43655
0.6636 Remote Similarity NPC76327
0.6614 Remote Similarity NPC475707
0.6587 Remote Similarity NPC91615
0.6574 Remote Similarity NPC178681
0.6542 Remote Similarity NPC70201
0.6522 Remote Similarity NPC470550
0.6522 Remote Similarity NPC205652
0.6518 Remote Similarity NPC255721
0.6512 Remote Similarity NPC181527
0.6505 Remote Similarity NPC108800
0.6486 Remote Similarity NPC20322
0.6484 Remote Similarity NPC122542
0.646 Remote Similarity NPC9336
0.6455 Remote Similarity NPC313810
0.6422 Remote Similarity NPC311660
0.6385 Remote Similarity NPC469828
0.6373 Remote Similarity NPC240134
0.6364 Remote Similarity NPC256838
0.6339 Remote Similarity NPC172170
0.6296 Remote Similarity NPC75496
0.6293 Remote Similarity NPC264782
0.621 Remote Similarity NPC474926
0.6204 Remote Similarity NPC317642
0.6176 Remote Similarity NPC473031
0.6176 Remote Similarity NPC259678
0.6161 Remote Similarity NPC313362
0.6154 Remote Similarity NPC314141
0.6146 Remote Similarity NPC325662
0.6146 Remote Similarity NPC98269
0.614 Remote Similarity NPC302790
0.6071 Remote Similarity NPC38262
0.6058 Remote Similarity NPC470877
0.605 Remote Similarity NPC317031
0.605 Remote Similarity NPC222982
0.6034 Remote Similarity NPC226914
0.6 Remote Similarity NPC74936
0.6 Remote Similarity NPC471307
0.6 Remote Similarity NPC141139
0.6 Remote Similarity NPC209764
0.6 Remote Similarity NPC78041
0.6 Remote Similarity NPC159178
0.6 Remote Similarity NPC121872
0.6 Remote Similarity NPC147957
0.595 Remote Similarity NPC31651
0.5935 Remote Similarity NPC317564
0.5929 Remote Similarity NPC328877
0.5893 Remote Similarity NPC291610
0.5891 Remote Similarity NPC472245
0.5862 Remote Similarity NPC164802
0.5856 Remote Similarity NPC213774
0.5856 Remote Similarity NPC316435
0.5851 Remote Similarity NPC219246
0.5833 Remote Similarity NPC112609
0.5833 Remote Similarity NPC122327
0.5833 Remote Similarity NPC471309
0.5833 Remote Similarity NPC113000
0.582 Remote Similarity NPC313449
0.5814 Remote Similarity NPC101372
0.5802 Remote Similarity NPC476689
0.5802 Remote Similarity NPC476685
0.5802 Remote Similarity NPC476687
0.58 Remote Similarity NPC192623
0.5794 Remote Similarity NPC328683
0.5794 Remote Similarity NPC283130
0.5789 Remote Similarity NPC275467
0.5784 Remote Similarity NPC119677
0.5776 Remote Similarity NPC79618
0.5776 Remote Similarity NPC434
0.5776 Remote Similarity NPC44836
0.5758 Remote Similarity NPC12857
0.575 Remote Similarity NPC296163
0.5736 Remote Similarity NPC476950
0.5727 Remote Similarity NPC471320
0.5727 Remote Similarity NPC471319
0.5714 Remote Similarity NPC471638
0.5714 Remote Similarity NPC323726
0.5704 Remote Similarity NPC287358
0.5703 Remote Similarity NPC205946
0.5692 Remote Similarity NPC150863
0.5688 Remote Similarity NPC469330
0.5684 Remote Similarity NPC229235
0.568 Remote Similarity NPC279385
0.568 Remote Similarity NPC179605
0.5678 Remote Similarity NPC470127
0.566 Remote Similarity NPC262393
0.566 Remote Similarity NPC12429
0.5659 Remote Similarity NPC322433
0.5657 Remote Similarity NPC290638
0.5649 Remote Similarity NPC314431
0.5649 Remote Similarity NPC280807
0.5648 Remote Similarity NPC245259
0.5648 Remote Similarity NPC226438
0.5645 Remote Similarity NPC229353
0.5636 Remote Similarity NPC303045
0.5636 Remote Similarity NPC161972
0.5636 Remote Similarity NPC108339
0.5635 Remote Similarity NPC103292
0.5625 Remote Similarity NPC317758
0.562 Remote Similarity NPC57051
0.562 Remote Similarity NPC322735
0.562 Remote Similarity NPC187036
0.5619 Remote Similarity NPC203076
0.5615 Remote Similarity NPC72473
0.5615 Remote Similarity NPC58827
0.5615 Remote Similarity NPC307437
0.5612 Remote Similarity NPC98976
0.5612 Remote Similarity NPC276699
0.561 Remote Similarity NPC125416

  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 NPC92689 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.7778 Intermediate Similarity NPD9353 Approved
0.7596 Intermediate Similarity NPD458 Approved
0.7576 Intermediate Similarity NPD9352 Approved
0.7449 Intermediate Similarity NPD1394 Approved
0.7434 Intermediate Similarity NPD1236 Phase 3
0.7404 Intermediate Similarity NPD156 Phase 3
0.7374 Intermediate Similarity NPD665 Phase 2
0.7364 Intermediate Similarity NPD224 Phase 2
0.7273 Intermediate Similarity NPD462 Approved
0.7273 Intermediate Similarity NPD464 Approved
0.7273 Intermediate Similarity NPD463 Approved
0.713 Intermediate Similarity NPD1107 Approved
0.713 Intermediate Similarity NPD1108 Approved
0.7075 Intermediate Similarity NPD564 Approved
0.7075 Intermediate Similarity NPD563 Approved
0.699 Remote Similarity NPD9304 Approved
0.6869 Remote Similarity NPD9108 Approved
0.6857 Remote Similarity NPD479 Approved
0.6792 Remote Similarity NPD1417 Approved
0.6792 Remote Similarity NPD1419 Approved
0.6789 Remote Similarity NPD2243 Clinical (unspecified phase)
0.6729 Remote Similarity NPD2244 Clinical (unspecified phase)
0.6699 Remote Similarity NPD9188 Approved
0.6698 Remote Similarity NPD190 Phase 1
0.6667 Remote Similarity NPD9270 Clinical (unspecified phase)
0.6636 Remote Similarity NPD9507 Approved
0.6571 Remote Similarity NPD716 Approved
0.6555 Remote Similarity NPD678 Discontinued
0.6552 Remote Similarity NPD1596 Approved
0.6531 Remote Similarity NPD9395 Approved
0.6504 Remote Similarity NPD7904 Phase 2
0.6496 Remote Similarity NPD153 Clinical (unspecified phase)
0.6486 Remote Similarity NPD1054 Approved
0.6435 Remote Similarity NPD452 Phase 1
0.6435 Remote Similarity NPD456 Approved
0.6435 Remote Similarity NPD453 Phase 1
0.6429 Remote Similarity NPD2679 Approved
0.6429 Remote Similarity NPD2678 Approved
0.6429 Remote Similarity NPD1342 Approved
0.6417 Remote Similarity NPD1079 Discontinued
0.6417 Remote Similarity NPD9543 Approved
0.6379 Remote Similarity NPD5631 Phase 3
0.6372 Remote Similarity NPD1539 Approved
0.6348 Remote Similarity NPD181 Approved
0.6333 Remote Similarity NPD2338 Clinical (unspecified phase)
0.633 Remote Similarity NPD9475 Clinical (unspecified phase)
0.6321 Remote Similarity NPD2507 Clinical (unspecified phase)
0.6283 Remote Similarity NPD7156 Discontinued
0.6261 Remote Similarity NPD3865 Approved
0.625 Remote Similarity NPD993 Approved
0.625 Remote Similarity NPD990 Approved
0.6216 Remote Similarity NPD1728 Clinical (unspecified phase)
0.621 Remote Similarity NPD1036 Approved
0.6207 Remote Similarity NPD1764 Approved
0.6207 Remote Similarity NPD1762 Approved
0.6195 Remote Similarity NPD1111 Phase 3
0.6195 Remote Similarity NPD1824 Discontinued
0.6195 Remote Similarity NPD1112 Phase 3
0.619 Remote Similarity NPD1814 Approved
0.619 Remote Similarity NPD1812 Approved
0.6186 Remote Similarity NPD9342 Approved
0.6182 Remote Similarity NPD708 Approved
0.6167 Remote Similarity NPD922 Approved
0.6154 Remote Similarity NPD3147 Approved
0.6154 Remote Similarity NPD2658 Approved
0.6154 Remote Similarity NPD3148 Approved
0.6154 Remote Similarity NPD3150 Approved
0.6154 Remote Similarity NPD3149 Approved
0.6154 Remote Similarity NPD23 Approved
0.6154 Remote Similarity NPD2659 Approved
0.6154 Remote Similarity NPD3387 Approved
0.6134 Remote Similarity NPD1171 Approved
0.6132 Remote Similarity NPD1080 Approved
0.6116 Remote Similarity NPD759 Approved
0.6116 Remote Similarity NPD492 Approved
0.6116 Remote Similarity NPD2212 Approved
0.6116 Remote Similarity NPD2210 Approved
0.6116 Remote Similarity NPD764 Phase 3
0.6102 Remote Similarity NPD1813 Discontinued
0.6098 Remote Similarity NPD2131 Approved
0.6083 Remote Similarity NPD457 Approved
0.6083 Remote Similarity NPD254 Approved
0.6082 Remote Similarity NPD9397 Approved
0.6082 Remote Similarity NPD9393 Approved
0.608 Remote Similarity NPD9253 Clinical (unspecified phase)
0.6071 Remote Similarity NPD3407 Phase 3
0.6071 Remote Similarity NPD2795 Clinical (unspecified phase)
0.6063 Remote Similarity NPD1781 Discontinued
0.6053 Remote Similarity NPD6300 Approved
0.6053 Remote Similarity NPD445 Discontinued
0.6053 Remote Similarity NPD6299 Approved
0.605 Remote Similarity NPD2622 Approved
0.6048 Remote Similarity NPD964 Approved
0.6038 Remote Similarity NPD6690 Approved
0.6034 Remote Similarity NPD9376 Approved
0.6033 Remote Similarity NPD1216 Clinical (unspecified phase)
0.6019 Remote Similarity NPD187 Approved
0.6018 Remote Similarity NPD233 Clinical (unspecified phase)
0.6016 Remote Similarity NPD4019 Clinical (unspecified phase)
0.6016 Remote Similarity NPD6359 Clinical (unspecified phase)
0.6 Remote Similarity NPD1344 Phase 2
0.6 Remote Similarity NPD1316 Discontinued
0.5984 Remote Similarity NPD1056 Approved
0.5983 Remote Similarity NPD526 Approved
0.5969 Remote Similarity NPD5782 Phase 3
0.5969 Remote Similarity NPD1619 Phase 3
0.5965 Remote Similarity NPD1064 Approved
0.5965 Remote Similarity NPD1065 Approved
0.5963 Remote Similarity NPD9489 Approved
0.5963 Remote Similarity NPD9488 Approved
0.5957 Remote Similarity NPD292 Approved
0.5957 Remote Similarity NPD294 Approved
0.595 Remote Similarity NPD1057 Approved
0.595 Remote Similarity NPD1055 Approved
0.595 Remote Similarity NPD9247 Phase 3
0.5935 Remote Similarity NPD1525 Approved
0.5932 Remote Similarity NPD560 Approved
0.5932 Remote Similarity NPD561 Approved
0.5909 Remote Similarity NPD2470 Clinical (unspecified phase)
0.5902 Remote Similarity NPD9476 Approved
0.5893 Remote Similarity NPD538 Clinical (unspecified phase)
0.5888 Remote Similarity NPD9361 Approved
0.5887 Remote Similarity NPD1517 Clinical (unspecified phase)
0.5882 Remote Similarity NPD1656 Phase 2
0.5878 Remote Similarity NPD1874 Clinical (unspecified phase)
0.5877 Remote Similarity NPD414 Discontinued
0.587 Remote Similarity NPD1518 Clinical (unspecified phase)
0.5868 Remote Similarity NPD6660 Discontinued
0.5868 Remote Similarity NPD2467 Approved
0.5868 Remote Similarity NPD2463 Approved
0.5868 Remote Similarity NPD2464 Approved
0.5862 Remote Similarity NPD476 Approved
0.5862 Remote Similarity NPD477 Phase 1
0.5852 Remote Similarity NPD2139 Approved
0.5847 Remote Similarity NPD2038 Approved
0.5847 Remote Similarity NPD2039 Approved
0.5847 Remote Similarity NPD3001 Approved
0.5847 Remote Similarity NPD2999 Approved
0.5833 Remote Similarity NPD9594 Approved
0.5833 Remote Similarity NPD9590 Approved
0.5833 Remote Similarity NPD80 Approved
0.5833 Remote Similarity NPD9588 Approved
0.5833 Remote Similarity NPD9589 Approved
0.5833 Remote Similarity NPD9593 Approved
0.5833 Remote Similarity NPD9591 Approved
0.5833 Remote Similarity NPD9592 Approved
0.5827 Remote Similarity NPD1324 Clinical (unspecified phase)
0.5827 Remote Similarity NPD1041 Discontinued
0.5827 Remote Similarity NPD9587 Clinical (unspecified phase)
0.5826 Remote Similarity NPD261 Approved
0.582 Remote Similarity NPD7480 Approved
0.582 Remote Similarity NPD7481 Approved
0.5818 Remote Similarity NPD528 Clinical (unspecified phase)
0.5814 Remote Similarity NPD995 Clinical (unspecified phase)
0.5814 Remote Similarity NPD2036 Approved
0.5804 Remote Similarity NPD2360 Approved
0.5798 Remote Similarity NPD734 Approved
0.5794 Remote Similarity NPD1498 Approved
0.5794 Remote Similarity NPD478 Approved
0.5794 Remote Similarity NPD522 Approved
0.5781 Remote Similarity NPD2113 Approved
0.5776 Remote Similarity NPD278 Approved
0.576 Remote Similarity NPD5770 Phase 3
0.576 Remote Similarity NPD1123 Approved
0.576 Remote Similarity NPD1124 Approved
0.5752 Remote Similarity NPD4735 Approved
0.5752 Remote Similarity NPD4734 Approved
0.575 Remote Similarity NPD5180 Approved
0.575 Remote Similarity NPD5181 Approved
0.575 Remote Similarity NPD1680 Approved
0.575 Remote Similarity NPD1681 Approved
0.575 Remote Similarity NPD5179 Approved
0.575 Remote Similarity NPD1682 Approved
0.575 Remote Similarity NPD1311 Approved
0.5738 Remote Similarity NPD1312 Approved
0.5736 Remote Similarity NPD2146 Clinical (unspecified phase)
0.5736 Remote Similarity NPD1560 Clinical (unspecified phase)
0.5735 Remote Similarity NPD4707 Clinical (unspecified phase)
0.5726 Remote Similarity NPD1479 Clinical (unspecified phase)
0.5726 Remote Similarity NPD1306 Clinical (unspecified phase)
0.5725 Remote Similarity NPD1001 Discontinued
0.5725 Remote Similarity NPD4857 Phase 1
0.5714 Remote Similarity NPD1106 Discontinued
0.5714 Remote Similarity NPD308 Approved
0.5704 Remote Similarity NPD4077 Clinical (unspecified phase)
0.5693 Remote Similarity NPD9477 Approved
0.5692 Remote Similarity NPD4895 Clinical (unspecified phase)
0.5691 Remote Similarity NPD2638 Clinical (unspecified phase)
0.5691 Remote Similarity NPD313 Approved
0.5691 Remote Similarity NPD299 Phase 3
0.569 Remote Similarity NPD3546 Approved
0.569 Remote Similarity NPD3545 Approved
0.568 Remote Similarity NPD6892 Discontinued
0.5678 Remote Similarity NPD916 Discontinued
0.5676 Remote Similarity NPD9070 Clinical (unspecified phase)
0.5669 Remote Similarity NPD7461 Approved
0.5659 Remote Similarity NPD6900 Discontinued
0.5659 Remote Similarity NPD9540 Approved
0.5659 Remote Similarity NPD1593 Approved
0.5659 Remote Similarity NPD1836 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