Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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General Info & Identifiers & Properties  
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Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC307195

*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
NPT2 Others Unspecified Potency n.a. 7695.9 nM PubChem BioAssay data set

☑ 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 NPC307195 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
0.9855 High Similarity NPC258492
0.9855 High Similarity NPC96835
0.9565 High Similarity NPC39799
0.9565 High Similarity NPC158028
0.9565 High Similarity NPC193578
0.9565 High Similarity NPC226999
0.9565 High Similarity NPC280135
0.9565 High Similarity NPC87099
0.9565 High Similarity NPC135433
0.9565 High Similarity NPC1008
0.942 High Similarity NPC72670
0.9324 High Similarity NPC315216
0.9315 High Similarity NPC245896
0.9315 High Similarity NPC66270
0.9275 High Similarity NPC213570
0.9275 High Similarity NPC246822
0.9275 High Similarity NPC139416
0.9189 High Similarity NPC159661
0.9067 High Similarity NPC50063
0.8986 High Similarity NPC267443
0.8986 High Similarity NPC6107
0.8919 High Similarity NPC249018
0.8919 High Similarity NPC3190
0.8889 High Similarity NPC54269
0.8873 High Similarity NPC251490
0.8841 High Similarity NPC289915
0.8841 High Similarity NPC113837
0.88 High Similarity NPC255345
0.8696 High Similarity NPC291066
0.863 High Similarity NPC1901
0.8551 High Similarity NPC113670
0.8406 Intermediate Similarity NPC71009
0.8356 Intermediate Similarity NPC263385
0.8286 Intermediate Similarity NPC88566
0.8261 Intermediate Similarity NPC310758
0.8261 Intermediate Similarity NPC238023
0.8261 Intermediate Similarity NPC248705
0.8261 Intermediate Similarity NPC150196
0.8261 Intermediate Similarity NPC246588
0.8261 Intermediate Similarity NPC54368
0.8169 Intermediate Similarity NPC155172
0.8169 Intermediate Similarity NPC198023
0.8169 Intermediate Similarity NPC32312
0.8116 Intermediate Similarity NPC147062
0.8056 Intermediate Similarity NPC178527
0.8052 Intermediate Similarity NPC110264
0.8028 Intermediate Similarity NPC45756
0.8 Intermediate Similarity NPC135924
0.7973 Intermediate Similarity NPC473206
0.7971 Intermediate Similarity NPC8235
0.7971 Intermediate Similarity NPC64270
0.7971 Intermediate Similarity NPC36357
0.7971 Intermediate Similarity NPC114327
0.7887 Intermediate Similarity NPC22786
0.7887 Intermediate Similarity NPC66517
0.7887 Intermediate Similarity NPC29680
0.7857 Intermediate Similarity NPC60408
0.7826 Intermediate Similarity NPC65873
0.7826 Intermediate Similarity NPC300345
0.7826 Intermediate Similarity NPC120441
0.7826 Intermediate Similarity NPC212114
0.7778 Intermediate Similarity NPC21211
0.7746 Intermediate Similarity NPC210849
0.7681 Intermediate Similarity NPC269586
0.7681 Intermediate Similarity NPC198841
0.7674 Intermediate Similarity NPC298115
0.7639 Intermediate Similarity NPC200745
0.7586 Intermediate Similarity NPC277277
0.7561 Intermediate Similarity NPC242628
0.7536 Intermediate Similarity NPC277704
0.7536 Intermediate Similarity NPC149436
0.7528 Intermediate Similarity NPC289883
0.75 Intermediate Similarity NPC220596
0.75 Intermediate Similarity NPC125226
0.7444 Intermediate Similarity NPC472880
0.7432 Intermediate Similarity NPC264470
0.7368 Intermediate Similarity NPC22760
0.7361 Intermediate Similarity NPC169110
0.7356 Intermediate Similarity NPC267262
0.7333 Intermediate Similarity NPC36440
0.7303 Intermediate Similarity NPC103346
0.7294 Intermediate Similarity NPC267704
0.7273 Intermediate Similarity NPC418308
0.7273 Intermediate Similarity NPC200936
0.7273 Intermediate Similarity NPC297358
0.7234 Intermediate Similarity NPC472879
0.7222 Intermediate Similarity NPC128645
0.7204 Intermediate Similarity NPC49994
0.7191 Intermediate Similarity NPC26224
0.7191 Intermediate Similarity NPC19256
0.7174 Intermediate Similarity NPC185208
0.7174 Intermediate Similarity NPC219573
0.7126 Intermediate Similarity NPC160339
0.7126 Intermediate Similarity NPC307
0.7097 Intermediate Similarity NPC324602
0.7093 Intermediate Similarity NPC133162
0.7079 Intermediate Similarity NPC199567
0.7079 Intermediate Similarity NPC325709
0.7051 Intermediate Similarity NPC5324
0.7037 Intermediate Similarity NPC276699
0.7 Intermediate Similarity NPC173413
0.7 Intermediate Similarity NPC212463
0.6988 Remote Similarity NPC103488
0.6979 Remote Similarity NPC239854
0.6966 Remote Similarity NPC153308
0.6947 Remote Similarity NPC221825
0.6932 Remote Similarity NPC164526
0.6923 Remote Similarity NPC133461
0.6915 Remote Similarity NPC239185
0.6882 Remote Similarity NPC260233
0.6875 Remote Similarity NPC476993
0.6875 Remote Similarity NPC133809
0.6875 Remote Similarity NPC128248
0.6875 Remote Similarity NPC136810
0.6867 Remote Similarity NPC290638
0.6867 Remote Similarity NPC9796
0.6848 Remote Similarity NPC323420
0.6848 Remote Similarity NPC155232
0.6848 Remote Similarity NPC153885
0.6842 Remote Similarity NPC134882
0.6842 Remote Similarity NPC50266
0.6824 Remote Similarity NPC285716
0.6824 Remote Similarity NPC17408
0.6824 Remote Similarity NPC157055
0.68 Remote Similarity NPC45255
0.6778 Remote Similarity NPC157778
0.6774 Remote Similarity NPC238219
0.6742 Remote Similarity NPC148231
0.6739 Remote Similarity NPC470926
0.6737 Remote Similarity NPC226041
0.6737 Remote Similarity NPC265220
0.6735 Remote Similarity NPC19856
0.6709 Remote Similarity NPC311343
0.6706 Remote Similarity NPC272260
0.6705 Remote Similarity NPC95429
0.6703 Remote Similarity NPC113307
0.6702 Remote Similarity NPC172925
0.6701 Remote Similarity NPC109514
0.6667 Remote Similarity NPC230068
0.6667 Remote Similarity NPC314187
0.6667 Remote Similarity NPC59677
0.6667 Remote Similarity NPC147578
0.6667 Remote Similarity NPC238696
0.6667 Remote Similarity NPC74458
0.6667 Remote Similarity NPC75724
0.6667 Remote Similarity NPC56168
0.6667 Remote Similarity NPC298023
0.6667 Remote Similarity NPC43945
0.6667 Remote Similarity NPC69057
0.6667 Remote Similarity NPC314690
0.6628 Remote Similarity NPC164449
0.6628 Remote Similarity NPC184030
0.6628 Remote Similarity NPC95868
0.6627 Remote Similarity NPC189371
0.6625 Remote Similarity NPC98880
0.66 Remote Similarity NPC471186
0.66 Remote Similarity NPC243601
0.6591 Remote Similarity NPC104070
0.6588 Remote Similarity NPC224544
0.6585 Remote Similarity NPC285679
0.6579 Remote Similarity NPC200624
0.6571 Remote Similarity NPC67377
0.6571 Remote Similarity NPC715
0.6559 Remote Similarity NPC284475
0.6552 Remote Similarity NPC273033
0.6552 Remote Similarity NPC12936
0.6552 Remote Similarity NPC145053
0.6543 Remote Similarity NPC95289
0.6543 Remote Similarity NPC229235
0.6538 Remote Similarity NPC186128
0.6535 Remote Similarity NPC142326
0.6535 Remote Similarity NPC94751
0.6531 Remote Similarity NPC225079
0.6517 Remote Similarity NPC168855
0.6512 Remote Similarity NPC139901
0.6512 Remote Similarity NPC151405
0.6509 Remote Similarity NPC249270
0.6506 Remote Similarity NPC113000
0.6506 Remote Similarity NPC112609
0.6506 Remote Similarity NPC122327
0.6505 Remote Similarity NPC273837
0.65 Remote Similarity NPC82770
0.65 Remote Similarity NPC78954
0.65 Remote Similarity NPC239931
0.6489 Remote Similarity NPC1682
0.6489 Remote Similarity NPC188844
0.6477 Remote Similarity NPC121478
0.6477 Remote Similarity NPC73637
0.6476 Remote Similarity NPC46940
0.6471 Remote Similarity NPC27252
0.6471 Remote Similarity NPC21929
0.6471 Remote Similarity NPC472979
0.6471 Remote Similarity NPC179726
0.6465 Remote Similarity NPC51015
0.6463 Remote Similarity NPC326200
0.6463 Remote Similarity NPC208302
0.6444 Remote Similarity NPC474354
0.6444 Remote Similarity NPC252067
0.6444 Remote Similarity NPC475710
0.6437 Remote Similarity NPC71664

  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 NPC307195 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
0.8551 High Similarity NPD675 Discontinued
0.7927 Intermediate Similarity NPD4544 Approved
0.7667 Intermediate Similarity NPD5597 Approved
0.7667 Intermediate Similarity NPD5598 Approved
0.7614 Intermediate Similarity NPD4408 Approved
0.7614 Intermediate Similarity NPD4405 Approved
0.7614 Intermediate Similarity NPD4407 Approved
0.7439 Intermediate Similarity NPD3903 Approved
0.7439 Intermediate Similarity NPD3904 Approved
0.7439 Intermediate Similarity NPD3979 Approved
0.7439 Intermediate Similarity NPD3981 Approved
0.7391 Intermediate Similarity NPD5832 Phase 3
0.7273 Intermediate Similarity NPD9497 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD1673 Approved
0.7176 Intermediate Similarity NPD4635 Approved
0.7174 Intermediate Similarity NPD3093 Approved
0.7174 Intermediate Similarity NPD6472 Discontinued
0.7158 Intermediate Similarity NPD4321 Approved
0.7143 Intermediate Similarity NPD3982 Approved
0.7143 Intermediate Similarity NPD2878 Approved
0.7143 Intermediate Similarity NPD3980 Approved
0.7126 Intermediate Similarity NPD4409 Approved
0.7126 Intermediate Similarity NPD4406 Approved
0.7126 Intermediate Similarity NPD3099 Discontinued
0.7093 Intermediate Similarity NPD3427 Approved
0.7093 Intermediate Similarity NPD3429 Approved
0.7053 Intermediate Similarity NPD6354 Discontinued
0.6974 Remote Similarity NPD173 Clinical (unspecified phase)
0.6966 Remote Similarity NPD3345 Approved
0.6957 Remote Similarity NPD4542 Approved
0.6957 Remote Similarity NPD4545 Approved
0.6941 Remote Similarity NPD3035 Approved
0.6941 Remote Similarity NPD4027 Approved
0.6941 Remote Similarity NPD4026 Approved
0.6915 Remote Similarity NPD3495 Discontinued
0.6905 Remote Similarity NPD1475 Approved
0.6882 Remote Similarity NPD6048 Clinical (unspecified phase)
0.6882 Remote Similarity NPD6049 Phase 2
0.6875 Remote Similarity NPD292 Approved
0.6875 Remote Similarity NPD294 Approved
0.6869 Remote Similarity NPD7170 Discontinued
0.6867 Remote Similarity NPD4144 Approved
0.6867 Remote Similarity NPD4147 Approved
0.686 Remote Similarity NPD4169 Approved
0.686 Remote Similarity NPD4701 Clinical (unspecified phase)
0.686 Remote Similarity NPD4170 Approved
0.6854 Remote Similarity NPD3428 Approved
0.6854 Remote Similarity NPD3426 Approved
0.6837 Remote Similarity NPD4937 Approved
0.6837 Remote Similarity NPD4936 Approved
0.6824 Remote Similarity NPD914 Suspended
0.6824 Remote Similarity NPD1617 Discontinued
0.6813 Remote Similarity NPD3344 Approved
0.6813 Remote Similarity NPD3346 Approved
0.6813 Remote Similarity NPD5915 Approved
0.6809 Remote Similarity NPD2895 Discontinued
0.68 Remote Similarity NPD2342 Discontinued
0.6782 Remote Similarity NPD423 Phase 3
0.6782 Remote Similarity NPD3971 Phase 1
0.6782 Remote Similarity NPD5288 Clinical (unspecified phase)
0.6782 Remote Similarity NPD2001 Discontinued
0.6742 Remote Similarity NPD4636 Approved
0.6735 Remote Similarity NPD5700 Clinical (unspecified phase)
0.6702 Remote Similarity NPD688 Clinical (unspecified phase)
0.6667 Remote Similarity NPD650 Approved
0.6629 Remote Similarity NPD5916 Discontinued
0.6628 Remote Similarity NPD1507 Clinical (unspecified phase)
0.6628 Remote Similarity NPD260 Discontinued
0.6596 Remote Similarity NPD1563 Approved
0.6591 Remote Similarity NPD1185 Approved
0.6562 Remote Similarity NPD2487 Clinical (unspecified phase)
0.6559 Remote Similarity NPD1239 Approved
0.6559 Remote Similarity NPD7609 Phase 3
0.6552 Remote Similarity NPD942 Approved
0.6526 Remote Similarity NPD5554 Approved
0.6517 Remote Similarity NPD5178 Approved
0.6506 Remote Similarity NPD9591 Approved
0.6506 Remote Similarity NPD9593 Approved
0.6506 Remote Similarity NPD9588 Approved
0.6506 Remote Similarity NPD80 Approved
0.6506 Remote Similarity NPD9594 Approved
0.6506 Remote Similarity NPD9592 Approved
0.6506 Remote Similarity NPD9589 Approved
0.6506 Remote Similarity NPD9590 Approved
0.6489 Remote Similarity NPD7631 Approved
0.6484 Remote Similarity NPD4145 Approved
0.6484 Remote Similarity NPD4146 Approved
0.6484 Remote Similarity NPD2002 Discontinued
0.6458 Remote Similarity NPD1989 Approved
0.6458 Remote Similarity NPD2005 Discontinued
0.6444 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6415 Remote Similarity NPD4869 Clinical (unspecified phase)
0.6413 Remote Similarity NPD5675 Discontinued
0.6404 Remote Similarity NPD4000 Phase 3
0.6395 Remote Similarity NPD9564 Approved
0.6395 Remote Similarity NPD79 Approved
0.6395 Remote Similarity NPD9563 Approved
0.6392 Remote Similarity NPD1564 Approved
0.6392 Remote Similarity NPD1566 Phase 3
0.6392 Remote Similarity NPD713 Clinical (unspecified phase)
0.6392 Remote Similarity NPD1565 Approved
0.6386 Remote Similarity NPD9728 Phase 1
0.6374 Remote Similarity NPD5252 Clinical (unspecified phase)
0.6354 Remote Similarity NPD3772 Phase 3
0.6344 Remote Similarity NPD5656 Clinical (unspecified phase)
0.6333 Remote Similarity NPD2539 Approved
0.6333 Remote Similarity NPD2538 Approved
0.6322 Remote Similarity NPD589 Approved
0.6322 Remote Similarity NPD590 Approved
0.6316 Remote Similarity NPD1508 Approved
0.631 Remote Similarity NPD505 Clinical (unspecified phase)
0.6304 Remote Similarity NPD1087 Approved
0.6289 Remote Similarity NPD3456 Approved
0.6289 Remote Similarity NPD3457 Approved
0.6289 Remote Similarity NPD3458 Approved
0.6273 Remote Similarity NPD5511 Discontinued
0.6263 Remote Similarity NPD1946 Clinical (unspecified phase)
0.6263 Remote Similarity NPD4737 Phase 2
0.625 Remote Similarity NPD8010 Approved
0.625 Remote Similarity NPD6549 Approved
0.625 Remote Similarity NPD6548 Approved
0.625 Remote Similarity NPD8009 Approved
0.6237 Remote Similarity NPD1101 Approved
0.6211 Remote Similarity NPD2998 Approved
0.6211 Remote Similarity NPD2997 Approved
0.6211 Remote Similarity NPD3000 Approved
0.6211 Remote Similarity NPD517 Discontinued
0.6211 Remote Similarity NPD4543 Discontinued
0.6207 Remote Similarity NPD295 Approved
0.6207 Remote Similarity NPD293 Approved
0.6207 Remote Similarity NPD296 Approved
0.6204 Remote Similarity NPD2508 Discontinued
0.6204 Remote Similarity NPD5951 Approved
0.62 Remote Similarity NPD1616 Discontinued
0.617 Remote Similarity NPD771 Phase 3
0.6168 Remote Similarity NPD7635 Approved
0.6161 Remote Similarity NPD4416 Clinical (unspecified phase)
0.6139 Remote Similarity NPD5753 Discontinued
0.6136 Remote Similarity NPD1053 Approved
0.6136 Remote Similarity NPD1052 Approved
0.6136 Remote Similarity NPD1051 Approved
0.6132 Remote Similarity NPD2384 Clinical (unspecified phase)
0.6129 Remote Similarity NPD780 Approved
0.6129 Remote Similarity NPD781 Approved
0.6129 Remote Similarity NPD782 Approved
0.6129 Remote Similarity NPD783 Approved
0.6122 Remote Similarity NPD1843 Approved
0.6122 Remote Similarity NPD5964 Phase 2
0.6122 Remote Similarity NPD5963 Phase 2
0.6117 Remote Similarity NPD1269 Approved
0.6117 Remote Similarity NPD1268 Approved
0.6111 Remote Similarity NPD496 Approved
0.6111 Remote Similarity NPD495 Approved
0.6111 Remote Similarity NPD498 Approved
0.6105 Remote Similarity NPD1086 Approved
0.6105 Remote Similarity NPD4728 Approved
0.6105 Remote Similarity NPD2811 Clinical (unspecified phase)
0.6105 Remote Similarity NPD1089 Approved
0.6105 Remote Similarity NPD1090 Approved
0.6092 Remote Similarity NPD603 Approved
0.6087 Remote Similarity NPD9505 Clinical (unspecified phase)
0.6087 Remote Similarity NPD2208 Approved
0.6087 Remote Similarity NPD2205 Approved
0.6067 Remote Similarity NPD5372 Approved
0.6067 Remote Similarity NPD5371 Approved
0.6055 Remote Similarity NPD497 Approved
0.6047 Remote Similarity NPD9716 Approved
0.6044 Remote Similarity NPD262 Approved
0.6044 Remote Similarity NPD263 Approved
0.604 Remote Similarity NPD5630 Phase 1
0.604 Remote Similarity NPD1916 Discontinued
0.6023 Remote Similarity NPD9393 Approved
0.6023 Remote Similarity NPD225 Approved
0.6023 Remote Similarity NPD227 Approved
0.6023 Remote Similarity NPD9397 Approved
0.6022 Remote Similarity NPD1697 Approved
0.602 Remote Similarity NPD4094 Approved
0.6018 Remote Similarity NPD7163 Clinical (unspecified phase)
0.6018 Remote Similarity NPD5836 Discontinued
0.6018 Remote Similarity NPD2286 Discontinued
0.6 Remote Similarity NPD472 Approved
0.6 Remote Similarity NPD800 Approved
0.6 Remote Similarity NPD6498 Approved
0.6 Remote Similarity NPD6499 Approved
0.6 Remote Similarity NPD1628 Approved
0.6 Remote Similarity NPD1629 Approved
0.598 Remote Similarity NPD4735 Approved
0.598 Remote Similarity NPD1932 Approved
0.598 Remote Similarity NPD4734 Approved
0.598 Remote Similarity NPD2841 Approved
0.5979 Remote Similarity NPD1088 Approved
0.596 Remote Similarity NPD2507 Clinical (unspecified phase)
0.5955 Remote Similarity NPD508 Approved
0.5955 Remote Similarity NPD507 Approved
0.5941 Remote Similarity NPD2066 Phase 3
0.5941 Remote Similarity NPD4008 Approved
0.5941 Remote Similarity NPD4007 Approved
0.5922 Remote Similarity NPD1931 Clinical (unspecified phase)
0.5922 Remote Similarity NPD1929 Approved
0.5922 Remote Similarity NPD1930 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