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: NPC313452

*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
NPT19 Organism Escherichia coli Escherichia coli IC50 > 75000.0 nM PMID[505633]

☑ 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 NPC313452 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
0.994 High Similarity NPC315221
0.9464 High Similarity NPC294501
0.9412 High Similarity NPC46958
0.9408 High Similarity NPC472054
0.9405 High Similarity NPC478021
0.9349 High Similarity NPC76128
0.9349 High Similarity NPC111536
0.9349 High Similarity NPC271385
0.9349 High Similarity NPC30432
0.9349 High Similarity NPC5029
0.9302 High Similarity NPC114257
0.9302 High Similarity NPC299149
0.9302 High Similarity NPC153578
0.9302 High Similarity NPC277710
0.9298 High Similarity NPC475246
0.9298 High Similarity NPC475233
0.9249 High Similarity NPC475161
0.9249 High Similarity NPC477860
0.924 High Similarity NPC3718
0.924 High Similarity NPC68381
0.92 High Similarity NPC87583
0.9191 High Similarity NPC212290
0.9181 High Similarity NPC98776
0.9167 High Similarity NPC478020
0.9167 High Similarity NPC478022
0.9157 High Similarity NPC470199
0.9157 High Similarity NPC314459
0.9153 High Similarity NPC314672
0.9148 High Similarity NPC105591
0.9128 High Similarity NPC474345
0.9128 High Similarity NPC146803
0.9118 High Similarity NPC222455
0.907 High Similarity NPC470336
0.907 High Similarity NPC85368
0.907 High Similarity NPC470335
0.907 High Similarity NPC213052
0.9064 High Similarity NPC298778
0.9056 High Similarity NPC470197
0.9056 High Similarity NPC470195
0.9056 High Similarity NPC282474
0.9056 High Similarity NPC470193
0.9056 High Similarity NPC470200
0.9056 High Similarity NPC470194
0.9056 High Similarity NPC470196
0.9056 High Similarity NPC316274
0.9056 High Similarity NPC470198
0.9029 High Similarity NPC208069
0.9023 High Similarity NPC470334
0.9006 High Similarity NPC175477
0.9006 High Similarity NPC259905
0.9 High Similarity NPC178851
0.8977 High Similarity NPC473717
0.8977 High Similarity NPC473631
0.8977 High Similarity NPC293227
0.8977 High Similarity NPC475662
0.8971 High Similarity NPC72783
0.896 High Similarity NPC199357
0.896 High Similarity NPC203751
0.8908 High Similarity NPC63105
0.8908 High Similarity NPC70862
0.8902 High Similarity NPC473113
0.8895 High Similarity NPC473202
0.8883 High Similarity NPC205721
0.8876 High Similarity NPC475352
0.8876 High Similarity NPC229817
0.8876 High Similarity NPC221140
0.8876 High Similarity NPC473686
0.8876 High Similarity NPC475220
0.8864 High Similarity NPC245059
0.8864 High Similarity NPC84494
0.8857 High Similarity NPC289876
0.8857 High Similarity NPC102053
0.8844 High Similarity NPC470580
0.8837 High Similarity NPC472058
0.8837 High Similarity NPC324522
0.8837 High Similarity NPC105414
0.8837 High Similarity NPC234497
0.8837 High Similarity NPC470341
0.883 High Similarity NPC472049
0.8824 High Similarity NPC212099
0.8824 High Similarity NPC146837
0.8824 High Similarity NPC278329
0.8824 High Similarity NPC101116
0.8814 High Similarity NPC470452
0.8814 High Similarity NPC164047
0.8814 High Similarity NPC470448
0.8814 High Similarity NPC470453
0.88 High Similarity NPC470454
0.88 High Similarity NPC108202
0.88 High Similarity NPC199533
0.88 High Similarity NPC470667
0.88 High Similarity NPC19056
0.88 High Similarity NPC470583
0.88 High Similarity NPC186800
0.8793 High Similarity NPC270027
0.8793 High Similarity NPC183441
0.8785 High Similarity NPC264302
0.8785 High Similarity NPC48474
0.8772 High Similarity NPC183672
0.8757 High Similarity NPC58538
0.8743 High Similarity NPC154986
0.8728 High Similarity NPC63470
0.8721 High Similarity NPC178281
0.8721 High Similarity NPC470735
0.8721 High Similarity NPC329647
0.8713 High Similarity NPC216752
0.8713 High Similarity NPC131745
0.8713 High Similarity NPC259834
0.8708 High Similarity NPC85316
0.8708 High Similarity NPC265795
0.8708 High Similarity NPC197357
0.8706 High Similarity NPC472055
0.8706 High Similarity NPC284495
0.8703 High Similarity NPC131405
0.8701 High Similarity NPC470581
0.8701 High Similarity NPC266513
0.8701 High Similarity NPC115447
0.8701 High Similarity NPC470582
0.8696 High Similarity NPC261012
0.8696 High Similarity NPC109403
0.8696 High Similarity NPC314738
0.8693 High Similarity NPC477992
0.8693 High Similarity NPC477991
0.8693 High Similarity NPC294629
0.8678 High Similarity NPC264063
0.8678 High Similarity NPC469486
0.8678 High Similarity NPC191653
0.8678 High Similarity NPC5319
0.8671 High Similarity NPC477835
0.8663 High Similarity NPC124155
0.8663 High Similarity NPC66087
0.8663 High Similarity NPC179198
0.8663 High Similarity NPC278419
0.8663 High Similarity NPC257566
0.8652 High Similarity NPC187441
0.8652 High Similarity NPC283980
0.8647 High Similarity NPC53139
0.8647 High Similarity NPC470339
0.8647 High Similarity NPC324736
0.8644 High Similarity NPC176246
0.8636 High Similarity NPC25724
0.8636 High Similarity NPC208668
0.8636 High Similarity NPC168789
0.8636 High Similarity NPC229051
0.8629 High Similarity NPC150767
0.8629 High Similarity NPC76047
0.8629 High Similarity NPC78734
0.8629 High Similarity NPC8704
0.8629 High Similarity NPC287884
0.8623 High Similarity NPC470569
0.8621 High Similarity NPC477502
0.8621 High Similarity NPC249977
0.8621 High Similarity NPC474024
0.8621 High Similarity NPC107009
0.8621 High Similarity NPC473094
0.8619 High Similarity NPC65489
0.8619 High Similarity NPC64755
0.8613 High Similarity NPC472051
0.8613 High Similarity NPC7752
0.8613 High Similarity NPC478026
0.8613 High Similarity NPC472057
0.8611 High Similarity NPC148710
0.8611 High Similarity NPC292706
0.8611 High Similarity NPC231254
0.8611 High Similarity NPC224557
0.8605 High Similarity NPC211107
0.8605 High Similarity NPC190450
0.8605 High Similarity NPC44947
0.8605 High Similarity NPC97637
0.8605 High Similarity NPC187934
0.8596 High Similarity NPC470810
0.8596 High Similarity NPC168584
0.8596 High Similarity NPC267680
0.8596 High Similarity NPC196127
0.8596 High Similarity NPC477682
0.8596 High Similarity NPC207467
0.8596 High Similarity NPC293626
0.8596 High Similarity NPC477683
0.8596 High Similarity NPC217387
0.8596 High Similarity NPC472320
0.8596 High Similarity NPC47191
0.8596 High Similarity NPC83331
0.8596 High Similarity NPC35167
0.8596 High Similarity NPC258044
0.8596 High Similarity NPC470358
0.8588 High Similarity NPC294149
0.8588 High Similarity NPC6985
0.8588 High Similarity NPC206641
0.8588 High Similarity NPC208651
0.8588 High Similarity NPC245975
0.8588 High Similarity NPC201127
0.8588 High Similarity NPC263483
0.8588 High Similarity NPC23817
0.8587 High Similarity NPC314020
0.8587 High Similarity NPC316412
0.8587 High Similarity NPC315351
0.858 High Similarity NPC256760
0.858 High Similarity NPC68727
0.858 High Similarity NPC476772
0.858 High Similarity NPC477836

  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 NPC313452 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
0.9148 High Similarity NPD7879 Clinical (unspecified phase)
0.8696 High Similarity NPD6781 Approved
0.8696 High Similarity NPD6782 Approved
0.8696 High Similarity NPD6779 Approved
0.8696 High Similarity NPD6777 Approved
0.8696 High Similarity NPD6780 Approved
0.8696 High Similarity NPD6778 Approved
0.8696 High Similarity NPD6776 Approved
0.8678 High Similarity NPD7804 Clinical (unspecified phase)
0.8656 High Similarity NPD7435 Discontinued
0.8556 High Similarity NPD7697 Approved
0.8556 High Similarity NPD7696 Phase 3
0.8556 High Similarity NPD7698 Approved
0.8531 High Similarity NPD7251 Discontinued
0.8526 High Similarity NPD8151 Discontinued
0.8523 High Similarity NPD7074 Phase 3
0.8511 High Similarity NPD7871 Phase 2
0.8511 High Similarity NPD7870 Phase 2
0.8483 Intermediate Similarity NPD7808 Phase 3
0.848 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.8475 Intermediate Similarity NPD6797 Phase 2
0.8474 Intermediate Similarity NPD7701 Phase 2
0.8466 Intermediate Similarity NPD7054 Approved
0.8439 Intermediate Similarity NPD6959 Discontinued
0.8436 Intermediate Similarity NPD8313 Approved
0.8436 Intermediate Similarity NPD8312 Approved
0.8424 Intermediate Similarity NPD6535 Approved
0.8424 Intermediate Similarity NPD6534 Approved
0.8418 Intermediate Similarity NPD7472 Approved
0.8387 Intermediate Similarity NPD7700 Phase 2
0.8387 Intermediate Similarity NPD7699 Phase 2
0.8385 Intermediate Similarity NPD7874 Approved
0.8385 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.8352 Intermediate Similarity NPD7473 Discontinued
0.8343 Intermediate Similarity NPD4380 Phase 2
0.8342 Intermediate Similarity NPD7801 Approved
0.8324 Intermediate Similarity NPD6559 Discontinued
0.8305 Intermediate Similarity NPD3818 Discontinued
0.8295 Intermediate Similarity NPD6166 Phase 2
0.8295 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.8295 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.8286 Intermediate Similarity NPD6232 Discontinued
0.8278 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.8266 Intermediate Similarity NPD7075 Discontinued
0.822 Intermediate Similarity NPD8320 Phase 1
0.822 Intermediate Similarity NPD8319 Approved
0.8211 Intermediate Similarity NPD6823 Phase 2
0.8207 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.8202 Intermediate Similarity NPD3751 Discontinued
0.815 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.8101 Intermediate Similarity NPD7228 Approved
0.8098 Intermediate Similarity NPD8150 Discontinued
0.8092 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.8092 Intermediate Similarity NPD7819 Suspended
0.8092 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.8079 Intermediate Similarity NPD3787 Discontinued
0.8066 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.8056 Intermediate Similarity NPD5844 Phase 1
0.8 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7989 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7977 Intermediate Similarity NPD7411 Suspended
0.797 Intermediate Similarity NPD8155 Clinical (unspecified phase)
0.7946 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7931 Intermediate Similarity NPD1934 Approved
0.7931 Intermediate Similarity NPD6801 Discontinued
0.7884 Intermediate Similarity NPD6213 Phase 3
0.7884 Intermediate Similarity NPD6214 Clinical (unspecified phase)
0.7884 Intermediate Similarity NPD6212 Phase 3
0.7879 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.7879 Intermediate Similarity NPD7783 Phase 2
0.7861 Intermediate Similarity NPD3226 Approved
0.7836 Intermediate Similarity NPD2532 Approved
0.7836 Intermediate Similarity NPD2534 Approved
0.7836 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7836 Intermediate Similarity NPD2533 Approved
0.7829 Intermediate Similarity NPD37 Approved
0.7809 Intermediate Similarity NPD6234 Discontinued
0.7806 Intermediate Similarity NPD7211 Clinical (unspecified phase)
0.7797 Intermediate Similarity NPD4966 Approved
0.7797 Intermediate Similarity NPD4965 Approved
0.7797 Intermediate Similarity NPD4967 Phase 2
0.7797 Intermediate Similarity NPD3882 Suspended
0.7778 Intermediate Similarity NPD7390 Discontinued
0.7765 Intermediate Similarity NPD5494 Approved
0.7759 Intermediate Similarity NPD7458 Discontinued
0.774 Intermediate Similarity NPD5402 Approved
0.774 Intermediate Similarity NPD3817 Phase 2
0.7733 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.773 Intermediate Similarity NPD7240 Approved
0.7725 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7714 Intermediate Similarity NPD6599 Discontinued
0.7684 Intermediate Similarity NPD2801 Approved
0.7619 Intermediate Similarity NPD8434 Phase 2
0.7608 Intermediate Similarity NPD8059 Phase 3
0.7608 Intermediate Similarity NPD8058 Clinical (unspecified phase)
0.7598 Intermediate Similarity NPD7768 Phase 2
0.7588 Intermediate Similarity NPD1549 Phase 2
0.7586 Intermediate Similarity NPD1512 Approved
0.7584 Intermediate Similarity NPD8455 Phase 2
0.7584 Intermediate Similarity NPD1465 Phase 2
0.7572 Intermediate Similarity NPD6799 Approved
0.7556 Intermediate Similarity NPD3749 Approved
0.7543 Intermediate Similarity NPD5403 Approved
0.754 Intermediate Similarity NPD7685 Pre-registration
0.7529 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7529 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7515 Intermediate Similarity NPD1510 Phase 2
0.75 Intermediate Similarity NPD1607 Approved
0.75 Intermediate Similarity NPD7584 Approved
0.7485 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7471 Intermediate Similarity NPD1511 Approved
0.7446 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7443 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7432 Intermediate Similarity NPD7199 Phase 2
0.7429 Intermediate Similarity NPD5401 Approved
0.7399 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7391 Intermediate Similarity NPD5711 Approved
0.7391 Intermediate Similarity NPD5710 Approved
0.7381 Intermediate Similarity NPD1240 Approved
0.7374 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD2796 Approved
0.7341 Intermediate Similarity NPD6674 Discontinued
0.7341 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7337 Intermediate Similarity NPD1247 Approved
0.733 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7326 Intermediate Similarity NPD2346 Discontinued
0.7323 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.7323 Intermediate Similarity NPD8285 Discontinued
0.731 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7299 Intermediate Similarity NPD4628 Phase 3
0.7299 Intermediate Similarity NPD3750 Approved
0.7267 Intermediate Similarity NPD6100 Approved
0.7267 Intermediate Similarity NPD2935 Discontinued
0.7267 Intermediate Similarity NPD6099 Approved
0.7263 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7258 Intermediate Similarity NPD3926 Phase 2
0.7257 Intermediate Similarity NPD6190 Approved
0.72 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7178 Intermediate Similarity NPD7680 Approved
0.7168 Intermediate Similarity NPD5405 Approved
0.7168 Intermediate Similarity NPD5406 Approved
0.7168 Intermediate Similarity NPD5404 Approved
0.7168 Intermediate Similarity NPD5408 Approved
0.7163 Intermediate Similarity NPD7930 Approved
0.7143 Intermediate Similarity NPD2800 Approved
0.7135 Intermediate Similarity NPD919 Approved
0.7126 Intermediate Similarity NPD7266 Discontinued
0.7122 Intermediate Similarity NPD7585 Approved
0.712 Intermediate Similarity NPD5953 Discontinued
0.7111 Intermediate Similarity NPD1653 Approved
0.711 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7102 Intermediate Similarity NPD7003 Approved
0.7093 Intermediate Similarity NPD6651 Approved
0.7079 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7076 Intermediate Similarity NPD943 Approved
0.7073 Intermediate Similarity NPD7583 Approved
0.7069 Intermediate Similarity NPD1551 Phase 2
0.7053 Intermediate Similarity NPD7799 Discontinued
0.7039 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7035 Intermediate Similarity NPD230 Phase 1
0.7016 Intermediate Similarity NPD7286 Phase 2
0.7011 Intermediate Similarity NPD3748 Approved
0.6974 Remote Similarity NPD7090 Clinical (unspecified phase)
0.6964 Remote Similarity NPD1470 Approved
0.6963 Remote Similarity NPD8366 Approved
0.6961 Remote Similarity NPD920 Approved
0.6954 Remote Similarity NPD7097 Phase 1
0.6952 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6942 Remote Similarity NPD7999 Approved
0.6932 Remote Similarity NPD1471 Phase 3
0.6931 Remote Similarity NPD7229 Phase 3
0.6914 Remote Similarity NPD2799 Discontinued
0.6906 Remote Similarity NPD6273 Approved
0.6901 Remote Similarity NPD4625 Phase 3
0.6898 Remote Similarity NPD5619 Clinical (unspecified phase)
0.6879 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6879 Remote Similarity NPD1613 Approved
0.6878 Remote Similarity NPD8127 Discontinued
0.6875 Remote Similarity NPD7177 Discontinued
0.6875 Remote Similarity NPD7893 Clinical (unspecified phase)
0.6872 Remote Similarity NPD4419 Clinical (unspecified phase)
0.6866 Remote Similarity NPD4360 Phase 2
0.6866 Remote Similarity NPD4363 Phase 3
0.686 Remote Similarity NPD4907 Clinical (unspecified phase)
0.686 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6859 Remote Similarity NPD2403 Approved
0.6854 Remote Similarity NPD1243 Approved
0.6851 Remote Similarity NPD642 Clinical (unspecified phase)
0.6836 Remote Similarity NPD2344 Approved
0.6835 Remote Similarity NPD8491 Approved
0.6834 Remote Similarity NPD8361 Approved
0.6834 Remote Similarity NPD8360 Approved
0.6828 Remote Similarity NPD5760 Phase 2
0.6828 Remote Similarity NPD5761 Phase 2
0.6824 Remote Similarity NPD2798 Approved
0.6821 Remote Similarity NPD8368 Discontinued
0.6816 Remote Similarity NPD8166 Discontinued
0.6802 Remote Similarity NPD3027 Phase 3
0.6787 Remote Similarity NPD8067 Phase 3
0.6782 Remote Similarity NPD4060 Phase 1

  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