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: NPC197386

*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
NPT165 Cell Line HeLa Homo sapiens IC50 = 11000.0 nM PMID[569826]

☑ 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 NPC197386 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
0.957 High Similarity NPC166745
0.957 High Similarity NPC235464
0.9474 High Similarity NPC204450
0.9474 High Similarity NPC195290
0.9457 High Similarity NPC469995
0.9457 High Similarity NPC174948
0.9457 High Similarity NPC318282
0.9457 High Similarity NPC472932
0.9457 High Similarity NPC173875
0.9375 High Similarity NPC236390
0.9355 High Similarity NPC328371
0.9263 High Similarity NPC287833
0.9255 High Similarity NPC18319
0.9167 High Similarity NPC472924
0.9167 High Similarity NPC99411
0.9158 High Similarity NPC471717
0.9158 High Similarity NPC10364
0.9149 High Similarity NPC472941
0.9149 High Similarity NPC456
0.9072 High Similarity NPC473424
0.9062 High Similarity NPC205899
0.9062 High Similarity NPC51370
0.9032 High Similarity NPC472930
0.9032 High Similarity NPC25750
0.9032 High Similarity NPC206810
0.898 High Similarity NPC111323
0.8969 High Similarity NPC302537
0.8969 High Similarity NPC163372
0.8936 High Similarity NPC184870
0.8936 High Similarity NPC166906
0.8913 High Similarity NPC123912
0.8913 High Similarity NPC214387
0.89 High Similarity NPC472925
0.8878 High Similarity NPC119601
0.8878 High Similarity NPC56498
0.8878 High Similarity NPC87351
0.8878 High Similarity NPC308726
0.8866 High Similarity NPC476274
0.8854 High Similarity NPC320306
0.8842 High Similarity NPC476174
0.8842 High Similarity NPC317586
0.8842 High Similarity NPC241156
0.8842 High Similarity NPC37646
0.8842 High Similarity NPC470016
0.883 High Similarity NPC472942
0.883 High Similarity NPC69454
0.883 High Similarity NPC243866
0.8817 High Similarity NPC69622
0.8817 High Similarity NPC477149
0.8817 High Similarity NPC477147
0.8812 High Similarity NPC295244
0.8788 High Similarity NPC311612
0.8788 High Similarity NPC55872
0.8776 High Similarity NPC476223
0.8776 High Similarity NPC224720
0.8776 High Similarity NPC476240
0.875 High Similarity NPC243525
0.875 High Similarity NPC96859
0.875 High Similarity NPC3772
0.875 High Similarity NPC155676
0.875 High Similarity NPC40765
0.875 High Similarity NPC125622
0.875 High Similarity NPC95565
0.875 High Similarity NPC305483
0.875 High Similarity NPC328162
0.875 High Similarity NPC173272
0.875 High Similarity NPC249954
0.8723 High Similarity NPC107690
0.8723 High Similarity NPC63748
0.871 High Similarity NPC477943
0.871 High Similarity NPC54689
0.87 High Similarity NPC28656
0.87 High Similarity NPC235889
0.8687 High Similarity NPC136289
0.8687 High Similarity NPC293753
0.8681 High Similarity NPC474083
0.8673 High Similarity NPC218383
0.8673 High Similarity NPC327431
0.866 High Similarity NPC475894
0.866 High Similarity NPC106557
0.866 High Similarity NPC43747
0.866 High Similarity NPC107243
0.866 High Similarity NPC121339
0.8654 High Similarity NPC221144
0.8646 High Similarity NPC469599
0.8646 High Similarity NPC48330
0.8646 High Similarity NPC259286
0.8641 High Similarity NPC37116
0.8632 High Similarity NPC66429
0.8632 High Similarity NPC470254
0.8632 High Similarity NPC250575
0.8632 High Similarity NPC474736
0.8632 High Similarity NPC152897
0.8617 High Similarity NPC48010
0.8614 High Similarity NPC181265
0.8614 High Similarity NPC323834
0.8587 High Similarity NPC469994
0.8586 High Similarity NPC81530
0.8571 High Similarity NPC48647
0.8571 High Similarity NPC473246
0.8571 High Similarity NPC164577
0.8571 High Similarity NPC165064
0.8571 High Similarity NPC114274
0.8571 High Similarity NPC147954
0.8558 High Similarity NPC472928
0.8557 High Similarity NPC471463
0.8557 High Similarity NPC42042
0.8557 High Similarity NPC29152
0.8542 High Similarity NPC469406
0.8529 High Similarity NPC475294
0.8529 High Similarity NPC185
0.8529 High Similarity NPC91034
0.8526 High Similarity NPC154101
0.8526 High Similarity NPC473998
0.8526 High Similarity NPC204341
0.8511 High Similarity NPC275740
0.8511 High Similarity NPC86319
0.8511 High Similarity NPC309603
0.8511 High Similarity NPC262043
0.8511 High Similarity NPC473999
0.8511 High Similarity NPC310236
0.8511 High Similarity NPC2983
0.8511 High Similarity NPC146554
0.8511 High Similarity NPC155479
0.85 High Similarity NPC477915
0.85 High Similarity NPC234892
0.8495 Intermediate Similarity NPC317590
0.8495 Intermediate Similarity NPC312215
0.8495 Intermediate Similarity NPC136948
0.8485 Intermediate Similarity NPC316964
0.8485 Intermediate Similarity NPC474720
0.8485 Intermediate Similarity NPC241221
0.8478 Intermediate Similarity NPC469948
0.8478 Intermediate Similarity NPC471224
0.8476 Intermediate Similarity NPC475524
0.8476 Intermediate Similarity NPC191620
0.8476 Intermediate Similarity NPC100267
0.8469 Intermediate Similarity NPC253826
0.8469 Intermediate Similarity NPC57416
0.8469 Intermediate Similarity NPC108078
0.8469 Intermediate Similarity NPC156546
0.8462 Intermediate Similarity NPC470015
0.8462 Intermediate Similarity NPC97913
0.8462 Intermediate Similarity NPC197428
0.8462 Intermediate Similarity NPC168188
0.8454 Intermediate Similarity NPC263347
0.8447 Intermediate Similarity NPC65941
0.8438 Intermediate Similarity NPC214697
0.8431 Intermediate Similarity NPC149047
0.8421 Intermediate Similarity NPC469400
0.8421 Intermediate Similarity NPC320026
0.8416 Intermediate Similarity NPC251017
0.8411 Intermediate Similarity NPC148458
0.8404 Intermediate Similarity NPC143767
0.8404 Intermediate Similarity NPC471722
0.8404 Intermediate Similarity NPC193843
0.8404 Intermediate Similarity NPC131470
0.8404 Intermediate Similarity NPC242864
0.8404 Intermediate Similarity NPC294480
0.8404 Intermediate Similarity NPC249889
0.84 Intermediate Similarity NPC474327
0.8396 Intermediate Similarity NPC472926
0.8396 Intermediate Similarity NPC472929
0.8387 Intermediate Similarity NPC155011
0.8387 Intermediate Similarity NPC474733
0.8387 Intermediate Similarity NPC474732
0.8387 Intermediate Similarity NPC118648
0.8387 Intermediate Similarity NPC31564
0.8387 Intermediate Similarity NPC475022
0.8387 Intermediate Similarity NPC212843
0.8387 Intermediate Similarity NPC145879
0.8387 Intermediate Similarity NPC474778
0.8387 Intermediate Similarity NPC222613
0.8384 Intermediate Similarity NPC478056
0.8384 Intermediate Similarity NPC222011
0.8384 Intermediate Similarity NPC186810
0.837 Intermediate Similarity NPC214043
0.837 Intermediate Similarity NPC58841
0.837 Intermediate Similarity NPC161423
0.837 Intermediate Similarity NPC82902
0.837 Intermediate Similarity NPC472865
0.837 Intermediate Similarity NPC227064
0.837 Intermediate Similarity NPC321187
0.837 Intermediate Similarity NPC85774
0.837 Intermediate Similarity NPC329043
0.8367 Intermediate Similarity NPC7124
0.8367 Intermediate Similarity NPC117133
0.8367 Intermediate Similarity NPC250757
0.8367 Intermediate Similarity NPC301534
0.8365 Intermediate Similarity NPC258543
0.8365 Intermediate Similarity NPC214644
0.8365 Intermediate Similarity NPC241927
0.8365 Intermediate Similarity NPC304495
0.8352 Intermediate Similarity NPC260956
0.8352 Intermediate Similarity NPC3511
0.8352 Intermediate Similarity NPC142253
0.8351 Intermediate Similarity NPC8993
0.835 Intermediate Similarity NPC475060
0.835 Intermediate Similarity NPC220229
0.8333 Intermediate Similarity NPC23434

  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 NPC197386 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
0.837 Intermediate Similarity NPD3133 Approved
0.837 Intermediate Similarity NPD3666 Approved
0.837 Intermediate Similarity NPD3665 Phase 1
0.8333 Intermediate Similarity NPD6079 Approved
0.8317 Intermediate Similarity NPD5211 Phase 2
0.8316 Intermediate Similarity NPD5328 Approved
0.8283 Intermediate Similarity NPD6083 Phase 2
0.8283 Intermediate Similarity NPD6084 Phase 2
0.8269 Intermediate Similarity NPD6899 Approved
0.8269 Intermediate Similarity NPD6881 Approved
0.8265 Intermediate Similarity NPD5695 Phase 3
0.8252 Intermediate Similarity NPD6675 Approved
0.8252 Intermediate Similarity NPD7128 Approved
0.8252 Intermediate Similarity NPD6402 Approved
0.8252 Intermediate Similarity NPD5739 Approved
0.8191 Intermediate Similarity NPD5330 Approved
0.8191 Intermediate Similarity NPD6409 Approved
0.8191 Intermediate Similarity NPD7334 Approved
0.8191 Intermediate Similarity NPD6684 Approved
0.8191 Intermediate Similarity NPD7521 Approved
0.8191 Intermediate Similarity NPD7146 Approved
0.8173 Intermediate Similarity NPD5697 Approved
0.8172 Intermediate Similarity NPD4786 Approved
0.8155 Intermediate Similarity NPD5141 Approved
0.8144 Intermediate Similarity NPD5284 Approved
0.8144 Intermediate Similarity NPD5281 Approved
0.8125 Intermediate Similarity NPD4753 Phase 2
0.8119 Intermediate Similarity NPD5286 Approved
0.8119 Intermediate Similarity NPD5285 Approved
0.8119 Intermediate Similarity NPD4696 Approved
0.8113 Intermediate Similarity NPD7102 Approved
0.8113 Intermediate Similarity NPD6883 Approved
0.8113 Intermediate Similarity NPD7290 Approved
0.81 Intermediate Similarity NPD4755 Approved
0.8095 Intermediate Similarity NPD6011 Approved
0.8095 Intermediate Similarity NPD7320 Approved
0.8061 Intermediate Similarity NPD6399 Phase 3
0.8039 Intermediate Similarity NPD5223 Approved
0.8037 Intermediate Similarity NPD6869 Approved
0.8037 Intermediate Similarity NPD6649 Approved
0.8037 Intermediate Similarity NPD8130 Phase 1
0.8037 Intermediate Similarity NPD6847 Approved
0.8037 Intermediate Similarity NPD6617 Approved
0.8037 Intermediate Similarity NPD6650 Approved
0.8021 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.8021 Intermediate Similarity NPD6903 Approved
0.8019 Intermediate Similarity NPD6013 Approved
0.8019 Intermediate Similarity NPD6373 Approved
0.8019 Intermediate Similarity NPD6014 Approved
0.8019 Intermediate Similarity NPD6012 Approved
0.8019 Intermediate Similarity NPD6372 Approved
0.8 Intermediate Similarity NPD5222 Approved
0.8 Intermediate Similarity NPD5690 Phase 2
0.8 Intermediate Similarity NPD5279 Phase 3
0.8 Intermediate Similarity NPD5221 Approved
0.8 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD5701 Approved
0.7963 Intermediate Similarity NPD6882 Approved
0.7963 Intermediate Similarity NPD8297 Approved
0.7961 Intermediate Similarity NPD5224 Approved
0.7961 Intermediate Similarity NPD5226 Approved
0.7961 Intermediate Similarity NPD5225 Approved
0.7961 Intermediate Similarity NPD4633 Approved
0.7957 Intermediate Similarity NPD3667 Approved
0.7957 Intermediate Similarity NPD4221 Approved
0.7957 Intermediate Similarity NPD4223 Phase 3
0.7941 Intermediate Similarity NPD4700 Approved
0.7921 Intermediate Similarity NPD5173 Approved
0.79 Intermediate Similarity NPD4629 Approved
0.79 Intermediate Similarity NPD5210 Approved
0.7895 Intermediate Similarity NPD5363 Approved
0.7895 Intermediate Similarity NPD5329 Approved
0.7885 Intermediate Similarity NPD5175 Approved
0.7885 Intermediate Similarity NPD5174 Approved
0.7879 Intermediate Similarity NPD4202 Approved
0.787 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7857 Intermediate Similarity NPD5785 Approved
0.7843 Intermediate Similarity NPD5696 Approved
0.7835 Intermediate Similarity NPD6672 Approved
0.7835 Intermediate Similarity NPD5737 Approved
0.7822 Intermediate Similarity NPD4697 Phase 3
0.7812 Intermediate Similarity NPD3618 Phase 1
0.7812 Intermediate Similarity NPD4694 Approved
0.7812 Intermediate Similarity NPD5280 Approved
0.7789 Intermediate Similarity NPD4197 Approved
0.7778 Intermediate Similarity NPD6050 Approved
0.7778 Intermediate Similarity NPD7515 Phase 2
0.7767 Intermediate Similarity NPD7640 Approved
0.7767 Intermediate Similarity NPD7639 Approved
0.7755 Intermediate Similarity NPD6673 Approved
0.7755 Intermediate Similarity NPD6904 Approved
0.7755 Intermediate Similarity NPD6080 Approved
0.7727 Intermediate Similarity NPD4632 Approved
0.7717 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.7714 Intermediate Similarity NPD4754 Approved
0.7684 Intermediate Similarity NPD4788 Approved
0.7684 Intermediate Similarity NPD5362 Discontinued
0.7679 Intermediate Similarity NPD7115 Discovery
0.7677 Intermediate Similarity NPD5692 Phase 3
0.767 Intermediate Similarity NPD7638 Approved
0.7636 Intermediate Similarity NPD6053 Discontinued
0.7629 Intermediate Similarity NPD4690 Approved
0.7629 Intermediate Similarity NPD5786 Approved
0.7629 Intermediate Similarity NPD5205 Approved
0.7629 Intermediate Similarity NPD4138 Approved
0.7629 Intermediate Similarity NPD4689 Approved
0.7629 Intermediate Similarity NPD4693 Phase 3
0.7629 Intermediate Similarity NPD4688 Approved
0.7611 Intermediate Similarity NPD6335 Approved
0.76 Intermediate Similarity NPD5693 Phase 1
0.76 Intermediate Similarity NPD5694 Approved
0.7596 Intermediate Similarity NPD6404 Discontinued
0.7593 Intermediate Similarity NPD4729 Approved
0.7593 Intermediate Similarity NPD5128 Approved
0.7593 Intermediate Similarity NPD4730 Approved
0.7589 Intermediate Similarity NPD6274 Approved
0.7579 Intermediate Similarity NPD4270 Approved
0.7579 Intermediate Similarity NPD4269 Approved
0.757 Intermediate Similarity NPD6008 Approved
0.757 Intermediate Similarity NPD4767 Approved
0.757 Intermediate Similarity NPD4768 Approved
0.7549 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7544 Intermediate Similarity NPD7100 Approved
0.7544 Intermediate Similarity NPD7101 Approved
0.7522 Intermediate Similarity NPD6009 Approved
0.7522 Intermediate Similarity NPD6317 Approved
0.75 Intermediate Similarity NPD5207 Approved
0.7475 Intermediate Similarity NPD5208 Approved
0.7456 Intermediate Similarity NPD6313 Approved
0.7456 Intermediate Similarity NPD6314 Approved
0.7455 Intermediate Similarity NPD5251 Approved
0.7455 Intermediate Similarity NPD5250 Approved
0.7455 Intermediate Similarity NPD5134 Clinical (unspecified phase)
0.7455 Intermediate Similarity NPD4634 Approved
0.7455 Intermediate Similarity NPD5248 Approved
0.7455 Intermediate Similarity NPD5247 Approved
0.7455 Intermediate Similarity NPD5169 Approved
0.7455 Intermediate Similarity NPD5135 Approved
0.7455 Intermediate Similarity NPD5249 Phase 3
0.7451 Intermediate Similarity NPD7748 Approved
0.7449 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7449 Intermediate Similarity NPD6098 Approved
0.7447 Intermediate Similarity NPD4195 Approved
0.7434 Intermediate Similarity NPD6868 Approved
0.7426 Intermediate Similarity NPD6411 Approved
0.7423 Intermediate Similarity NPD3668 Phase 3
0.74 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7387 Intermediate Similarity NPD5217 Approved
0.7387 Intermediate Similarity NPD5216 Approved
0.7387 Intermediate Similarity NPD5127 Approved
0.7387 Intermediate Similarity NPD5215 Approved
0.7368 Intermediate Similarity NPD4252 Approved
0.7368 Intermediate Similarity NPD4695 Discontinued
0.7368 Intermediate Similarity NPD5368 Approved
0.7353 Intermediate Similarity NPD5778 Approved
0.7353 Intermediate Similarity NPD5779 Approved
0.7347 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7339 Intermediate Similarity NPD6412 Phase 2
0.7328 Intermediate Similarity NPD6319 Approved
0.7327 Intermediate Similarity NPD4096 Approved
0.732 Intermediate Similarity NPD5332 Approved
0.732 Intermediate Similarity NPD5331 Approved
0.7312 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.73 Intermediate Similarity NPD4518 Approved
0.7292 Intermediate Similarity NPD4139 Approved
0.7292 Intermediate Similarity NPD4692 Approved
0.7292 Intermediate Similarity NPD4790 Discontinued
0.7288 Intermediate Similarity NPD7604 Phase 2
0.7273 Intermediate Similarity NPD4623 Approved
0.7273 Intermediate Similarity NPD4519 Discontinued
0.7273 Intermediate Similarity NPD5168 Approved
0.7265 Intermediate Similarity NPD6908 Approved
0.7265 Intermediate Similarity NPD6291 Clinical (unspecified phase)
0.7265 Intermediate Similarity NPD5983 Phase 2
0.7265 Intermediate Similarity NPD6909 Approved
0.7238 Intermediate Similarity NPD7902 Approved
0.7228 Intermediate Similarity NPD6051 Approved
0.7228 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7228 Intermediate Similarity NPD6101 Approved
0.7227 Intermediate Similarity NPD7492 Approved
0.7216 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7216 Intermediate Similarity NPD6435 Approved
0.7212 Intermediate Similarity NPD5654 Approved
0.7204 Intermediate Similarity NPD7339 Approved
0.7204 Intermediate Similarity NPD6942 Approved
0.72 Intermediate Similarity NPD4751 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD5167 Approved
0.7188 Intermediate Similarity NPD4822 Approved
0.7188 Intermediate Similarity NPD4820 Approved
0.7188 Intermediate Similarity NPD4821 Approved
0.7188 Intermediate Similarity NPD4819 Approved
0.7184 Intermediate Similarity NPD5133 Approved
0.7179 Intermediate Similarity NPD6054 Approved
0.7167 Intermediate Similarity NPD6336 Discontinued
0.7167 Intermediate Similarity NPD6616 Approved
0.7158 Intermediate Similarity NPD4268 Approved
0.7158 Intermediate Similarity NPD3617 Approved
0.7158 Intermediate Similarity NPD4271 Approved
0.7143 Intermediate Similarity NPD7614 Phase 1
0.713 Intermediate Similarity NPD7632 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