Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC269642

*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
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens Ratio = 0.87 n.a. PMID[538460]
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens FICI = 1.43 n.a. PMID[538460]
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens FICI = 1.96 n.a. PMID[538460]
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens FICI = 2.89 n.a. PMID[538460]

☑ 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 NPC269642 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
0.9732 High Similarity NPC475041
0.9286 High Similarity NPC962
0.9286 High Similarity NPC250109
0.9237 High Similarity NPC293112
0.9231 High Similarity NPC469789
0.9224 High Similarity NPC46570
0.9167 High Similarity NPC231529
0.9153 High Similarity NPC81736
0.9153 High Similarity NPC172154
0.9145 High Similarity NPC107493
0.9145 High Similarity NPC23786
0.9145 High Similarity NPC470265
0.9123 High Similarity NPC49492
0.9123 High Similarity NPC266728
0.9076 High Similarity NPC473635
0.9068 High Similarity NPC11895
0.906 High Similarity NPC67569
0.906 High Similarity NPC4021
0.906 High Similarity NPC159456
0.9043 High Similarity NPC55296
0.9 High Similarity NPC470882
0.8992 High Similarity NPC469790
0.8992 High Similarity NPC8374
0.8992 High Similarity NPC8369
0.8983 High Similarity NPC170538
0.8974 High Similarity NPC268530
0.8974 High Similarity NPC474370
0.8974 High Similarity NPC154491
0.8974 High Similarity NPC251226
0.8957 High Similarity NPC190286
0.8934 High Similarity NPC173347
0.8926 High Similarity NPC311534
0.8889 High Similarity NPC264954
0.8889 High Similarity NPC230513
0.8889 High Similarity NPC5292
0.887 High Similarity NPC67259
0.887 High Similarity NPC147912
0.8843 High Similarity NPC473265
0.8824 High Similarity NPC88326
0.8824 High Similarity NPC153700
0.8824 High Similarity NPC222688
0.8814 High Similarity NPC109973
0.8814 High Similarity NPC79579
0.8814 High Similarity NPC476961
0.8803 High Similarity NPC153440
0.8803 High Similarity NPC709
0.8803 High Similarity NPC50774
0.8793 High Similarity NPC176840
0.8783 High Similarity NPC317210
0.8761 High Similarity NPC11710
0.876 High Similarity NPC120994
0.876 High Similarity NPC203702
0.875 High Similarity NPC473979
0.875 High Similarity NPC475060
0.875 High Similarity NPC67251
0.875 High Similarity NPC220229
0.8729 High Similarity NPC42673
0.8729 High Similarity NPC473203
0.8729 High Similarity NPC305260
0.8729 High Similarity NPC61520
0.8729 High Similarity NPC270850
0.8718 High Similarity NPC140055
0.8718 High Similarity NPC470492
0.8718 High Similarity NPC167606
0.8718 High Similarity NPC20302
0.8718 High Similarity NPC286528
0.871 High Similarity NPC471855
0.8707 High Similarity NPC284915
0.8707 High Similarity NPC326542
0.8699 High Similarity NPC470880
0.8699 High Similarity NPC476966
0.8696 High Similarity NPC269530
0.8696 High Similarity NPC207251
0.8696 High Similarity NPC236217
0.8689 High Similarity NPC473253
0.8689 High Similarity NPC287423
0.8684 High Similarity NPC76084
0.8678 High Similarity NPC473255
0.8678 High Similarity NPC476729
0.8678 High Similarity NPC470922
0.8678 High Similarity NPC318135
0.8673 High Similarity NPC217201
0.8667 High Similarity NPC28532
0.8661 High Similarity NPC476027
0.8661 High Similarity NPC150531
0.8661 High Similarity NPC85829
0.8661 High Similarity NPC49958
0.8661 High Similarity NPC50692
0.8661 High Similarity NPC149047
0.8661 High Similarity NPC214264
0.8661 High Similarity NPC319077
0.8661 High Similarity NPC260268
0.8661 High Similarity NPC97202
0.8661 High Similarity NPC302607
0.8661 High Similarity NPC171137
0.8661 High Similarity NPC48733
0.8661 High Similarity NPC152695
0.8661 High Similarity NPC202167
0.8661 High Similarity NPC296945
0.8655 High Similarity NPC474585
0.8644 High Similarity NPC257457
0.8644 High Similarity NPC251310
0.8644 High Similarity NPC311554
0.8644 High Similarity NPC329736
0.8632 High Similarity NPC196931
0.8632 High Similarity NPC64318
0.8621 High Similarity NPC25909
0.8595 High Similarity NPC265557
0.8595 High Similarity NPC105926
0.8595 High Similarity NPC18945
0.8595 High Similarity NPC91693
0.8595 High Similarity NPC204812
0.8584 High Similarity NPC83744
0.8571 High Similarity NPC473270
0.8571 High Similarity NPC475520
0.8571 High Similarity NPC209502
0.8571 High Similarity NPC204833
0.8571 High Similarity NPC473636
0.8571 High Similarity NPC77689
0.856 High Similarity NPC231240
0.8559 High Similarity NPC473968
0.8559 High Similarity NPC183580
0.8559 High Similarity NPC239273
0.8559 High Similarity NPC471854
0.8559 High Similarity NPC469684
0.8559 High Similarity NPC470959
0.8559 High Similarity NPC476965
0.8559 High Similarity NPC134430
0.8559 High Similarity NPC470493
0.8559 High Similarity NPC312824
0.8559 High Similarity NPC470171
0.8548 High Similarity NPC473593
0.8548 High Similarity NPC471407
0.8548 High Similarity NPC221414
0.8547 High Similarity NPC243354
0.8547 High Similarity NPC474181
0.8537 High Similarity NPC117702
0.8537 High Similarity NPC469757
0.8537 High Similarity NPC471357
0.8537 High Similarity NPC146456
0.8534 High Similarity NPC476163
0.8534 High Similarity NPC280782
0.8534 High Similarity NPC191620
0.8525 High Similarity NPC24651
0.8525 High Similarity NPC241456
0.8525 High Similarity NPC32868
0.8522 High Similarity NPC37116
0.8512 High Similarity NPC312833
0.8509 High Similarity NPC151393
0.8509 High Similarity NPC329417
0.8509 High Similarity NPC88701
0.85 High Similarity NPC472004
0.85 High Similarity NPC476962
0.8496 Intermediate Similarity NPC323834
0.8492 Intermediate Similarity NPC469673
0.8492 Intermediate Similarity NPC316915
0.8487 Intermediate Similarity NPC186525
0.848 Intermediate Similarity NPC220757
0.848 Intermediate Similarity NPC241935
0.848 Intermediate Similarity NPC279478
0.848 Intermediate Similarity NPC196921
0.8475 Intermediate Similarity NPC270929
0.8475 Intermediate Similarity NPC148458
0.8468 Intermediate Similarity NPC245094
0.8468 Intermediate Similarity NPC473620
0.8462 Intermediate Similarity NPC122056
0.8462 Intermediate Similarity NPC108721
0.8462 Intermediate Similarity NPC52634
0.8462 Intermediate Similarity NPC194100
0.8462 Intermediate Similarity NPC73300
0.8455 Intermediate Similarity NPC47113
0.8455 Intermediate Similarity NPC174367
0.8443 Intermediate Similarity NPC120724
0.8443 Intermediate Similarity NPC27363
0.843 Intermediate Similarity NPC310511
0.843 Intermediate Similarity NPC470779
0.843 Intermediate Similarity NPC473256
0.843 Intermediate Similarity NPC470878
0.8425 Intermediate Similarity NPC476823
0.8421 Intermediate Similarity NPC230541
0.8421 Intermediate Similarity NPC144459
0.8421 Intermediate Similarity NPC477916
0.8417 Intermediate Similarity NPC475775
0.8417 Intermediate Similarity NPC473839
0.8417 Intermediate Similarity NPC476960
0.8417 Intermediate Similarity NPC476529
0.8417 Intermediate Similarity NPC211093
0.8413 Intermediate Similarity NPC34963
0.8403 Intermediate Similarity NPC470775
0.8403 Intermediate Similarity NPC98249
0.8403 Intermediate Similarity NPC97908
0.8403 Intermediate Similarity NPC470854
0.8403 Intermediate Similarity NPC122033
0.8403 Intermediate Similarity NPC473590
0.8403 Intermediate Similarity NPC176513
0.8403 Intermediate Similarity NPC53396
0.8403 Intermediate Similarity NPC474654
0.8403 Intermediate Similarity NPC475809
0.8403 Intermediate Similarity NPC218970
0.8403 Intermediate Similarity NPC287343

  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 NPC269642 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
0.8718 High Similarity NPD7115 Discovery
0.84 Intermediate Similarity NPD7319 Approved
0.8347 Intermediate Similarity NPD6319 Approved
0.8306 Intermediate Similarity NPD7507 Approved
0.8151 Intermediate Similarity NPD4632 Approved
0.812 Intermediate Similarity NPD6372 Approved
0.812 Intermediate Similarity NPD6373 Approved
0.8067 Intermediate Similarity NPD8297 Approved
0.8053 Intermediate Similarity NPD7639 Approved
0.8053 Intermediate Similarity NPD7640 Approved
0.8017 Intermediate Similarity NPD7128 Approved
0.8017 Intermediate Similarity NPD6008 Approved
0.8017 Intermediate Similarity NPD5739 Approved
0.8017 Intermediate Similarity NPD6675 Approved
0.8017 Intermediate Similarity NPD6402 Approved
0.7983 Intermediate Similarity NPD6649 Approved
0.7983 Intermediate Similarity NPD6650 Approved
0.7965 Intermediate Similarity NPD7638 Approved
0.7937 Intermediate Similarity NPD7492 Approved
0.7903 Intermediate Similarity NPD6059 Approved
0.7903 Intermediate Similarity NPD6054 Approved
0.7891 Intermediate Similarity NPD7736 Approved
0.7881 Intermediate Similarity NPD6881 Approved
0.7881 Intermediate Similarity NPD6899 Approved
0.7881 Intermediate Similarity NPD7320 Approved
0.7874 Intermediate Similarity NPD6616 Approved
0.7823 Intermediate Similarity NPD7516 Approved
0.7812 Intermediate Similarity NPD8293 Discontinued
0.7812 Intermediate Similarity NPD7078 Approved
0.7805 Intermediate Similarity NPD6009 Approved
0.7797 Intermediate Similarity NPD5697 Approved
0.7797 Intermediate Similarity NPD5701 Approved
0.7778 Intermediate Similarity NPD6370 Approved
0.7769 Intermediate Similarity NPD6882 Approved
0.7769 Intermediate Similarity NPD6053 Discontinued
0.775 Intermediate Similarity NPD7290 Approved
0.775 Intermediate Similarity NPD7102 Approved
0.775 Intermediate Similarity NPD4634 Approved
0.775 Intermediate Similarity NPD6883 Approved
0.7742 Intermediate Similarity NPD7328 Approved
0.7742 Intermediate Similarity NPD7327 Approved
0.7731 Intermediate Similarity NPD6011 Approved
0.7731 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7717 Intermediate Similarity NPD7604 Phase 2
0.7698 Intermediate Similarity NPD8033 Approved
0.7698 Intermediate Similarity NPD6015 Approved
0.7698 Intermediate Similarity NPD7503 Approved
0.7698 Intermediate Similarity NPD5983 Phase 2
0.7698 Intermediate Similarity NPD6016 Approved
0.7686 Intermediate Similarity NPD6847 Approved
0.7686 Intermediate Similarity NPD8130 Phase 1
0.7686 Intermediate Similarity NPD6869 Approved
0.7686 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7686 Intermediate Similarity NPD6617 Approved
0.7667 Intermediate Similarity NPD6013 Approved
0.7667 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7667 Intermediate Similarity NPD6012 Approved
0.7667 Intermediate Similarity NPD6014 Approved
0.7652 Intermediate Similarity NPD4225 Approved
0.7647 Intermediate Similarity NPD6412 Phase 2
0.7638 Intermediate Similarity NPD5988 Approved
0.7619 Intermediate Similarity NPD8294 Approved
0.7619 Intermediate Similarity NPD8377 Approved
0.7607 Intermediate Similarity NPD5211 Phase 2
0.7603 Intermediate Similarity NPD6371 Approved
0.7603 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7597 Intermediate Similarity NPD6336 Discontinued
0.7578 Intermediate Similarity NPD8328 Phase 3
0.7565 Intermediate Similarity NPD4755 Approved
0.7559 Intermediate Similarity NPD8379 Approved
0.7559 Intermediate Similarity NPD8296 Approved
0.7559 Intermediate Similarity NPD8378 Approved
0.7559 Intermediate Similarity NPD8513 Phase 3
0.7559 Intermediate Similarity NPD8380 Approved
0.7559 Intermediate Similarity NPD8335 Approved
0.7522 Intermediate Similarity NPD6399 Phase 3
0.7481 Intermediate Similarity NPD6033 Approved
0.7479 Intermediate Similarity NPD5141 Approved
0.7458 Intermediate Similarity NPD7632 Discontinued
0.7438 Intermediate Similarity NPD6686 Approved
0.7436 Intermediate Similarity NPD5285 Approved
0.7436 Intermediate Similarity NPD5286 Approved
0.7436 Intermediate Similarity NPD4700 Approved
0.7436 Intermediate Similarity NPD4696 Approved
0.7422 Intermediate Similarity NPD8515 Approved
0.7422 Intermediate Similarity NPD8517 Approved
0.7422 Intermediate Similarity NPD8516 Approved
0.7414 Intermediate Similarity NPD6083 Phase 2
0.7414 Intermediate Similarity NPD6084 Phase 2
0.7411 Intermediate Similarity NPD5328 Approved
0.7373 Intermediate Similarity NPD5223 Approved
0.7368 Intermediate Similarity NPD4202 Approved
0.7355 Intermediate Similarity NPD5954 Clinical (unspecified phase)
0.7323 Intermediate Similarity NPD6335 Approved
0.7311 Intermediate Similarity NPD5226 Approved
0.7311 Intermediate Similarity NPD5225 Approved
0.7311 Intermediate Similarity NPD4633 Approved
0.7311 Intermediate Similarity NPD5224 Approved
0.7302 Intermediate Similarity NPD6274 Approved
0.7281 Intermediate Similarity NPD6079 Approved
0.728 Intermediate Similarity NPD8133 Approved
0.7273 Intermediate Similarity NPD4767 Approved
0.7273 Intermediate Similarity NPD4768 Approved
0.7266 Intermediate Similarity NPD7101 Approved
0.7266 Intermediate Similarity NPD7100 Approved
0.7265 Intermediate Similarity NPD7902 Approved
0.725 Intermediate Similarity NPD4754 Approved
0.725 Intermediate Similarity NPD5174 Approved
0.725 Intermediate Similarity NPD5175 Approved
0.7244 Intermediate Similarity NPD6317 Approved
0.7244 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7236 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7213 Intermediate Similarity NPD7899 Clinical (unspecified phase)
0.7203 Intermediate Similarity NPD5696 Approved
0.7193 Intermediate Similarity NPD5785 Approved
0.7188 Intermediate Similarity NPD6314 Approved
0.7188 Intermediate Similarity NPD6313 Approved
0.7179 Intermediate Similarity NPD4697 Phase 3
0.7168 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7155 Intermediate Similarity NPD7748 Approved
0.7154 Intermediate Similarity NPD6909 Approved
0.7154 Intermediate Similarity NPD6921 Approved
0.7154 Intermediate Similarity NPD4729 Approved
0.7154 Intermediate Similarity NPD6291 Clinical (unspecified phase)
0.7154 Intermediate Similarity NPD4730 Approved
0.7154 Intermediate Similarity NPD6908 Approved
0.7143 Intermediate Similarity NPD7334 Approved
0.7143 Intermediate Similarity NPD6684 Approved
0.7143 Intermediate Similarity NPD3618 Phase 1
0.7143 Intermediate Similarity NPD7146 Approved
0.7143 Intermediate Similarity NPD6409 Approved
0.7143 Intermediate Similarity NPD7521 Approved
0.7143 Intermediate Similarity NPD5330 Approved
0.713 Intermediate Similarity NPD7515 Phase 2
0.713 Intermediate Similarity NPD5693 Phase 1
0.7094 Intermediate Similarity NPD5695 Phase 3
0.7059 Intermediate Similarity NPD7260 Phase 2
0.704 Intermediate Similarity NPD5248 Approved
0.704 Intermediate Similarity NPD5250 Approved
0.704 Intermediate Similarity NPD5251 Approved
0.704 Intermediate Similarity NPD5247 Approved
0.704 Intermediate Similarity NPD5249 Phase 3
0.7034 Intermediate Similarity NPD5221 Approved
0.7034 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7034 Intermediate Similarity NPD5222 Approved
0.7018 Intermediate Similarity NPD6903 Approved
0.7016 Intermediate Similarity NPD5128 Approved
0.7015 Intermediate Similarity NPD8074 Phase 3
0.7009 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7009 Intermediate Similarity NPD7900 Approved
0.6991 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6983 Remote Similarity NPD5284 Approved
0.6983 Remote Similarity NPD5281 Approved
0.6983 Remote Similarity NPD8035 Phase 2
0.6983 Remote Similarity NPD8034 Phase 2
0.6975 Remote Similarity NPD5173 Approved
0.6964 Remote Similarity NPD3665 Phase 1
0.6964 Remote Similarity NPD4786 Approved
0.6964 Remote Similarity NPD3666 Approved
0.6964 Remote Similarity NPD3133 Approved
0.6957 Remote Similarity NPD4753 Phase 2
0.6957 Remote Similarity NPD6904 Approved
0.6957 Remote Similarity NPD6673 Approved
0.6957 Remote Similarity NPD6080 Approved
0.6942 Remote Similarity NPD5344 Discontinued
0.6923 Remote Similarity NPD5778 Approved
0.6923 Remote Similarity NPD5779 Approved
0.6917 Remote Similarity NPD6067 Discontinued
0.6905 Remote Similarity NPD5169 Approved
0.6905 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6905 Remote Similarity NPD5135 Approved
0.6899 Remote Similarity NPD6868 Approved
0.6897 Remote Similarity NPD6698 Approved
0.6897 Remote Similarity NPD46 Approved
0.687 Remote Similarity NPD5737 Approved
0.687 Remote Similarity NPD6672 Approved
0.6864 Remote Similarity NPD6001 Approved
0.685 Remote Similarity NPD5217 Approved
0.685 Remote Similarity NPD5215 Approved
0.685 Remote Similarity NPD5216 Approved
0.685 Remote Similarity NPD5127 Approved
0.685 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6842 Remote Similarity NPD5786 Approved
0.6838 Remote Similarity NPD7983 Approved
0.6838 Remote Similarity NPD7637 Suspended
0.681 Remote Similarity NPD6051 Approved
0.6807 Remote Similarity NPD4629 Approved
0.6807 Remote Similarity NPD5210 Approved
0.6786 Remote Similarity NPD3667 Approved
0.6786 Remote Similarity NPD4221 Approved
0.6786 Remote Similarity NPD4223 Phase 3
0.6783 Remote Similarity NPD3573 Approved
0.6763 Remote Similarity NPD6845 Suspended
0.6761 Remote Similarity NPD6333 Approved
0.6761 Remote Similarity NPD6334 Approved
0.6754 Remote Similarity NPD5363 Approved
0.6754 Remote Similarity NPD5329 Approved
0.6754 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6724 Remote Similarity NPD5208 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