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: NPC248257

*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
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 4.52 mmHg PMID[523786]

☑ 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 NPC248257 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
1.0 High Similarity NPC120621
0.9929 High Similarity NPC92117
0.979 High Similarity NPC140151
0.9714 High Similarity NPC22176
0.9714 High Similarity NPC190587
0.9714 High Similarity NPC229036
0.9714 High Similarity NPC226738
0.9714 High Similarity NPC121573
0.9655 High Similarity NPC3746
0.9655 High Similarity NPC205037
0.9655 High Similarity NPC61152
0.9655 High Similarity NPC16024
0.9655 High Similarity NPC44260
0.965 High Similarity NPC75945
0.9645 High Similarity NPC108455
0.9459 High Similarity NPC239019
0.9459 High Similarity NPC247629
0.9444 High Similarity NPC142528
0.9429 High Similarity NPC75763
0.9429 High Similarity NPC225036
0.9429 High Similarity NPC12218
0.9429 High Similarity NPC105525
0.9396 High Similarity NPC238419
0.9396 High Similarity NPC1913
0.9396 High Similarity NPC472860
0.9396 High Similarity NPC172419
0.9333 High Similarity NPC74319
0.9333 High Similarity NPC160780
0.9333 High Similarity NPC287872
0.9333 High Similarity NPC289811
0.931 High Similarity NPC43123
0.9272 High Similarity NPC203020
0.9272 High Similarity NPC166277
0.9272 High Similarity NPC289346
0.9272 High Similarity NPC239966
0.9272 High Similarity NPC119125
0.9267 High Similarity NPC135222
0.9267 High Similarity NPC474010
0.9262 High Similarity NPC156624
0.9262 High Similarity NPC172920
0.9247 High Similarity NPC42464
0.922 High Similarity NPC239943
0.9211 High Similarity NPC311803
0.9211 High Similarity NPC472859
0.9211 High Similarity NPC25389
0.9205 High Similarity NPC210501
0.9205 High Similarity NPC114791
0.9205 High Similarity NPC141331
0.9205 High Similarity NPC104222
0.9205 High Similarity NPC318826
0.9184 High Similarity NPC306343
0.9172 High Similarity NPC473867
0.9167 High Similarity NPC50221
0.9167 High Similarity NPC114242
0.915 High Similarity NPC285108
0.915 High Similarity NPC14030
0.915 High Similarity NPC90905
0.915 High Similarity NPC4013
0.915 High Similarity NPC291957
0.915 High Similarity NPC33298
0.9139 High Similarity NPC104275
0.9139 High Similarity NPC4747
0.9128 High Similarity NPC105827
0.9128 High Similarity NPC310661
0.9091 High Similarity NPC470898
0.9067 High Similarity NPC327032
0.9067 High Similarity NPC194095
0.9067 High Similarity NPC191046
0.9041 High Similarity NPC474465
0.9013 High Similarity NPC49173
0.9007 High Similarity NPC18646
0.9007 High Similarity NPC203757
0.8993 High Similarity NPC252979
0.8974 High Similarity NPC175793
0.8947 High Similarity NPC471405
0.8944 High Similarity NPC156892
0.8933 High Similarity NPC134905
0.8933 High Similarity NPC75695
0.8933 High Similarity NPC36130
0.8917 High Similarity NPC470271
0.8917 High Similarity NPC116745
0.8917 High Similarity NPC311389
0.8903 High Similarity NPC41009
0.8889 High Similarity NPC133984
0.8889 High Similarity NPC226759
0.8882 High Similarity NPC145425
0.8882 High Similarity NPC10205
0.8881 High Similarity NPC302583
0.8881 High Similarity NPC310252
0.8881 High Similarity NPC100558
0.8881 High Similarity NPC84789
0.8874 High Similarity NPC157898
0.8865 High Similarity NPC1321
0.8865 High Similarity NPC304929
0.8865 High Similarity NPC156124
0.8861 High Similarity NPC95421
0.8861 High Similarity NPC198125
0.8861 High Similarity NPC197708
0.8861 High Similarity NPC658
0.8851 High Similarity NPC268366
0.8846 High Similarity NPC88043
0.8824 High Similarity NPC88803
0.8824 High Similarity NPC300845
0.8824 High Similarity NPC250436
0.8824 High Similarity NPC104983
0.8824 High Similarity NPC291948
0.8811 High Similarity NPC471345
0.8808 High Similarity NPC227485
0.8805 High Similarity NPC204937
0.8805 High Similarity NPC149011
0.8805 High Similarity NPC470272
0.88 High Similarity NPC473091
0.8797 High Similarity NPC190204
0.8797 High Similarity NPC31034
0.8797 High Similarity NPC43918
0.8797 High Similarity NPC261411
0.879 High Similarity NPC475738
0.879 High Similarity NPC165720
0.8782 High Similarity NPC148273
0.8774 High Similarity NPC24164
0.8774 High Similarity NPC24627
0.8767 High Similarity NPC35702
0.8767 High Similarity NPC471027
0.8767 High Similarity NPC206095
0.8767 High Similarity NPC297517
0.8767 High Similarity NPC477335
0.8767 High Similarity NPC13818
0.8767 High Similarity NPC224389
0.8766 High Similarity NPC68324
0.8766 High Similarity NPC289322
0.8766 High Similarity NPC187205
0.8766 High Similarity NPC114179
0.8766 High Similarity NPC160512
0.8766 High Similarity NPC38779
0.8766 High Similarity NPC156818
0.875 High Similarity NPC102851
0.875 High Similarity NPC137813
0.875 High Similarity NPC5786
0.8742 High Similarity NPC476017
0.8742 High Similarity NPC149300
0.8742 High Similarity NPC138927
0.8741 High Similarity NPC123988
0.8733 High Similarity NPC98809
0.8733 High Similarity NPC111785
0.8733 High Similarity NPC476394
0.8726 High Similarity NPC168822
0.8726 High Similarity NPC121290
0.8723 High Similarity NPC264145
0.871 High Similarity NPC87317
0.8707 High Similarity NPC43158
0.8707 High Similarity NPC220664
0.8707 High Similarity NPC192831
0.8707 High Similarity NPC277315
0.8707 High Similarity NPC258469
0.8707 High Similarity NPC37331
0.8707 High Similarity NPC478250
0.8707 High Similarity NPC303090
0.8707 High Similarity NPC284948
0.8707 High Similarity NPC472016
0.8707 High Similarity NPC319628
0.8701 High Similarity NPC318432
0.8701 High Similarity NPC134925
0.8696 High Similarity NPC88560
0.8696 High Similarity NPC172033
0.8696 High Similarity NPC175230
0.8696 High Similarity NPC163165
0.869 High Similarity NPC219428
0.869 High Similarity NPC302857
0.869 High Similarity NPC37250
0.869 High Similarity NPC142703
0.869 High Similarity NPC278068
0.869 High Similarity NPC152942
0.8688 High Similarity NPC47521
0.8688 High Similarity NPC475058
0.8688 High Similarity NPC235260
0.8688 High Similarity NPC20505
0.8688 High Similarity NPC155763
0.8684 High Similarity NPC163883
0.8684 High Similarity NPC93498
0.8679 High Similarity NPC45400
0.8671 High Similarity NPC287597
0.8671 High Similarity NPC34293
0.8671 High Similarity NPC886
0.8667 High Similarity NPC472969
0.8667 High Similarity NPC81835
0.8662 High Similarity NPC473043
0.8662 High Similarity NPC77660
0.8662 High Similarity NPC127782
0.8662 High Similarity NPC189142
0.8662 High Similarity NPC300537
0.8654 High Similarity NPC53889
0.8649 High Similarity NPC134975
0.8645 High Similarity NPC257309
0.8642 High Similarity NPC84482
0.8642 High Similarity NPC169645
0.8642 High Similarity NPC171706
0.8634 High Similarity NPC172807
0.8634 High Similarity NPC175107
0.8634 High Similarity NPC254540
0.8634 High Similarity NPC47140

  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 NPC248257 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
0.8865 High Similarity NPD230 Phase 1
0.8824 High Similarity NPD4868 Clinical (unspecified phase)
0.8707 High Similarity NPD6190 Approved
0.8562 High Similarity NPD3818 Discontinued
0.8528 High Similarity NPD4338 Clinical (unspecified phase)
0.8435 Intermediate Similarity NPD7266 Discontinued
0.8395 Intermediate Similarity NPD7054 Approved
0.8344 Intermediate Similarity NPD7472 Approved
0.8344 Intermediate Similarity NPD7074 Phase 3
0.8293 Intermediate Similarity NPD6797 Phase 2
0.8293 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.8291 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.8242 Intermediate Similarity NPD7685 Pre-registration
0.8242 Intermediate Similarity NPD7251 Discontinued
0.8214 Intermediate Similarity NPD9269 Phase 2
0.8153 Intermediate Similarity NPD1934 Approved
0.8129 Intermediate Similarity NPD1653 Approved
0.8101 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.8101 Intermediate Similarity NPD1465 Phase 2
0.8084 Intermediate Similarity NPD7808 Phase 3
0.8065 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.8025 Intermediate Similarity NPD4380 Phase 2
0.8012 Intermediate Similarity NPD6234 Discontinued
0.8 Intermediate Similarity NPD7228 Approved
0.7988 Intermediate Similarity NPD6166 Phase 2
0.7988 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7988 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7987 Intermediate Similarity NPD2801 Approved
0.7937 Intermediate Similarity NPD3817 Phase 2
0.7929 Intermediate Similarity NPD9268 Approved
0.7925 Intermediate Similarity NPD37 Approved
0.7888 Intermediate Similarity NPD3882 Suspended
0.7888 Intermediate Similarity NPD4966 Approved
0.7888 Intermediate Similarity NPD4967 Phase 2
0.7888 Intermediate Similarity NPD4965 Approved
0.7871 Intermediate Similarity NPD1511 Approved
0.7844 Intermediate Similarity NPD5844 Phase 1
0.784 Intermediate Similarity NPD7075 Discontinued
0.7811 Intermediate Similarity NPD6559 Discontinued
0.7785 Intermediate Similarity NPD943 Approved
0.7771 Intermediate Similarity NPD1512 Approved
0.7758 Intermediate Similarity NPD6232 Discontinued
0.7756 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7738 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7716 Intermediate Similarity NPD5402 Approved
0.7677 Intermediate Similarity NPD4628 Phase 3
0.7654 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.763 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7619 Intermediate Similarity NPD7473 Discontinued
0.7607 Intermediate Similarity NPD5353 Approved
0.7606 Intermediate Similarity NPD9545 Approved
0.7593 Intermediate Similarity NPD6801 Discontinued
0.759 Intermediate Similarity NPD7199 Phase 2
0.7584 Intermediate Similarity NPD3027 Phase 3
0.755 Intermediate Similarity NPD1613 Approved
0.755 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7548 Intermediate Similarity NPD1549 Phase 2
0.7546 Intermediate Similarity NPD7819 Suspended
0.7532 Intermediate Similarity NPD6799 Approved
0.7514 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD7240 Approved
0.75 Intermediate Similarity NPD5403 Approved
0.7484 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7484 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7468 Intermediate Similarity NPD1510 Phase 2
0.745 Intermediate Similarity NPD9494 Approved
0.7436 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7425 Intermediate Similarity NPD5494 Approved
0.7423 Intermediate Similarity NPD7411 Suspended
0.7417 Intermediate Similarity NPD3764 Approved
0.7407 Intermediate Similarity NPD3455 Phase 2
0.7396 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7375 Intermediate Similarity NPD5401 Approved
0.7355 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7342 Intermediate Similarity NPD3750 Approved
0.7342 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7314 Intermediate Similarity NPD8312 Approved
0.7314 Intermediate Similarity NPD8313 Approved
0.7308 Intermediate Similarity NPD1551 Phase 2
0.7303 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7303 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7294 Intermediate Similarity NPD5242 Approved
0.7287 Intermediate Similarity NPD8151 Discontinued
0.7285 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7267 Intermediate Similarity NPD3751 Discontinued
0.7267 Intermediate Similarity NPD2534 Approved
0.7267 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7267 Intermediate Similarity NPD2532 Approved
0.7267 Intermediate Similarity NPD2533 Approved
0.7256 Intermediate Similarity NPD6599 Discontinued
0.7229 Intermediate Similarity NPD8455 Phase 2
0.7212 Intermediate Similarity NPD6386 Approved
0.7212 Intermediate Similarity NPD6385 Approved
0.7208 Intermediate Similarity NPD1240 Approved
0.7197 Intermediate Similarity NPD2796 Approved
0.7197 Intermediate Similarity NPD2935 Discontinued
0.7191 Intermediate Similarity NPD8150 Discontinued
0.7186 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7181 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7176 Intermediate Similarity NPD6959 Discontinued
0.7174 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.717 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7161 Intermediate Similarity NPD447 Suspended
0.7161 Intermediate Similarity NPD1933 Approved
0.7151 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6534 Approved
0.7143 Intermediate Similarity NPD6535 Approved
0.7135 Intermediate Similarity NPD3787 Discontinued
0.7125 Intermediate Similarity NPD8166 Discontinued
0.7115 Intermediate Similarity NPD1607 Approved
0.7112 Intermediate Similarity NPD7435 Discontinued
0.7101 Intermediate Similarity NPD3749 Approved
0.7079 Intermediate Similarity NPD7090 Clinical (unspecified phase)
0.7074 Intermediate Similarity NPD8320 Phase 1
0.7074 Intermediate Similarity NPD8319 Approved
0.7055 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7055 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7043 Intermediate Similarity NPD6777 Approved
0.7043 Intermediate Similarity NPD6776 Approved
0.7043 Intermediate Similarity NPD6778 Approved
0.7043 Intermediate Similarity NPD6779 Approved
0.7043 Intermediate Similarity NPD6780 Approved
0.7043 Intermediate Similarity NPD6781 Approved
0.7043 Intermediate Similarity NPD6782 Approved
0.7041 Intermediate Similarity NPD7768 Phase 2
0.7027 Intermediate Similarity NPD7699 Phase 2
0.7027 Intermediate Similarity NPD7700 Phase 2
0.7025 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD3748 Approved
0.7021 Intermediate Similarity NPD7680 Approved
0.7019 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.6988 Remote Similarity NPD7458 Discontinued
0.6963 Remote Similarity NPD7585 Approved
0.6962 Remote Similarity NPD4978 Clinical (unspecified phase)
0.6959 Remote Similarity NPD919 Approved
0.6951 Remote Similarity NPD7422 Clinical (unspecified phase)
0.695 Remote Similarity NPD9265 Clinical (unspecified phase)
0.6933 Remote Similarity NPD1091 Approved
0.6923 Remote Similarity NPD6233 Phase 2
0.6911 Remote Similarity NPD7583 Approved
0.691 Remote Similarity NPD7038 Approved
0.691 Remote Similarity NPD7039 Approved
0.6906 Remote Similarity NPD8434 Phase 2
0.6902 Remote Similarity NPD6214 Clinical (unspecified phase)
0.6902 Remote Similarity NPD6213 Phase 3
0.6902 Remote Similarity NPD6212 Phase 3
0.6897 Remote Similarity NPD3926 Phase 2
0.6891 Remote Similarity NPD7874 Approved
0.6891 Remote Similarity NPD7875 Clinical (unspecified phase)
0.689 Remote Similarity NPD4357 Discontinued
0.689 Remote Similarity NPD7390 Discontinued
0.6886 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6871 Remote Similarity NPD9493 Approved
0.6863 Remote Similarity NPD1203 Approved
0.6856 Remote Similarity NPD7783 Phase 2
0.6856 Remote Similarity NPD7782 Clinical (unspecified phase)
0.6854 Remote Similarity NPD5953 Discontinued
0.6852 Remote Similarity NPD1652 Phase 2
0.6842 Remote Similarity NPD7697 Approved
0.6842 Remote Similarity NPD7696 Phase 3
0.6842 Remote Similarity NPD7698 Approved
0.6839 Remote Similarity NPD5710 Approved
0.6839 Remote Similarity NPD5711 Approved
0.6823 Remote Similarity NPD7584 Approved
0.6806 Remote Similarity NPD7871 Phase 2
0.6806 Remote Similarity NPD7870 Phase 2
0.6805 Remote Similarity NPD7615 Clinical (unspecified phase)
0.6789 Remote Similarity NPD6823 Phase 2
0.6788 Remote Similarity NPD7701 Phase 2
0.6786 Remote Similarity NPD3226 Approved
0.6782 Remote Similarity NPD8127 Discontinued
0.6782 Remote Similarity NPD1247 Approved
0.6776 Remote Similarity NPD1608 Approved
0.677 Remote Similarity NPD6099 Approved
0.677 Remote Similarity NPD5406 Approved
0.677 Remote Similarity NPD6100 Approved
0.677 Remote Similarity NPD5405 Approved
0.677 Remote Similarity NPD5408 Approved
0.677 Remote Similarity NPD5404 Approved
0.6766 Remote Similarity NPD920 Approved
0.6752 Remote Similarity NPD6798 Discontinued
0.6747 Remote Similarity NPD642 Clinical (unspecified phase)
0.6742 Remote Similarity NPD7286 Phase 2
0.6732 Remote Similarity NPD2983 Phase 2
0.6732 Remote Similarity NPD2982 Phase 2
0.6731 Remote Similarity NPD6832 Phase 2
0.673 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6711 Remote Similarity NPD5536 Phase 2
0.6708 Remote Similarity NPD7033 Discontinued
0.6707 Remote Similarity NPD6273 Approved
0.6705 Remote Similarity NPD6971 Discontinued
0.6702 Remote Similarity NPD8090 Clinical (unspecified phase)
0.6688 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6688 Remote Similarity NPD3225 Approved
0.6684 Remote Similarity NPD7501 Clinical (unspecified phase)
0.6684 Remote Similarity NPD7801 Approved
0.6667 Remote Similarity NPD2981 Phase 2
0.6667 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3018 Phase 2

  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