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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  Natural Product: NPC4214

*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
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens IC50 = 100000.0 nM PMID[537912]
NPT758 Individual Protein Transcription factor AP-1 Rattus norvegicus IC50 = 60000.0 nM PMID[537912]

☑ 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 NPC4214 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
0.9632 High Similarity NPC66593
0.9343 High Similarity NPC290550
0.9338 High Similarity NPC26924
0.9328 High Similarity NPC80035
0.9286 High Similarity NPC314437
0.9275 High Similarity NPC193555
0.927 High Similarity NPC315578
0.9265 High Similarity NPC13715
0.9254 High Similarity NPC288089
0.9237 High Similarity NPC95537
0.9197 High Similarity NPC242994
0.9197 High Similarity NPC138099
0.9191 High Similarity NPC471905
0.9191 High Similarity NPC53414
0.9191 High Similarity NPC53206
0.9179 High Similarity NPC53896
0.913 High Similarity NPC181560
0.913 High Similarity NPC169452
0.9118 High Similarity NPC254847
0.9111 High Similarity NPC50924
0.9051 High Similarity NPC471452
0.9037 High Similarity NPC115458
0.9037 High Similarity NPC225051
0.9037 High Similarity NPC52407
0.903 High Similarity NPC93015
0.9023 High Similarity NPC99731
0.9 High Similarity NPC73061
0.8978 High Similarity NPC118919
0.8971 High Similarity NPC44437
0.8955 High Similarity NPC31799
0.8947 High Similarity NPC282923
0.8947 High Similarity NPC48248
0.8931 High Similarity NPC142956
0.8929 High Similarity NPC204045
0.8929 High Similarity NPC305845
0.8929 High Similarity NPC246638
0.8921 High Similarity NPC143438
0.8912 High Similarity NPC318270
0.8905 High Similarity NPC72918
0.8905 High Similarity NPC283088
0.8905 High Similarity NPC258502
0.8905 High Similarity NPC161632
0.8897 High Similarity NPC267205
0.8897 High Similarity NPC48036
0.8897 High Similarity NPC315520
0.8897 High Similarity NPC205766
0.8889 High Similarity NPC244699
0.8889 High Similarity NPC471907
0.8881 High Similarity NPC146647
0.8881 High Similarity NPC34414
0.8873 High Similarity NPC21599
0.8873 High Similarity NPC193703
0.8865 High Similarity NPC135524
0.8855 High Similarity NPC375356
0.8849 High Similarity NPC416
0.8849 High Similarity NPC61398
0.8841 High Similarity NPC191976
0.8841 High Similarity NPC155211
0.8841 High Similarity NPC272268
0.8841 High Similarity NPC472308
0.8832 High Similarity NPC282780
0.8832 High Similarity NPC166480
0.8815 High Similarity NPC136588
0.8815 High Similarity NPC31539
0.8815 High Similarity NPC199253
0.8797 High Similarity NPC160499
0.8792 High Similarity NPC317580
0.8788 High Similarity NPC236189
0.8786 High Similarity NPC190457
0.8779 High Similarity NPC300274
0.8779 High Similarity NPC91478
0.8779 High Similarity NPC283514
0.8777 High Similarity NPC62272
0.8759 High Similarity NPC294226
0.875 High Similarity NPC205992
0.8741 High Similarity NPC48762
0.8741 High Similarity NPC79627
0.8741 High Similarity NPC244691
0.8741 High Similarity NPC471906
0.8733 High Similarity NPC326084
0.8732 High Similarity NPC19631
0.8732 High Similarity NPC239136
0.8725 High Similarity NPC474861
0.8723 High Similarity NPC96421
0.8723 High Similarity NPC183345
0.8722 High Similarity NPC103540
0.8702 High Similarity NPC198336
0.8702 High Similarity NPC120545
0.869 High Similarity NPC119767
0.8686 High Similarity NPC70622
0.8681 High Similarity NPC478019
0.8681 High Similarity NPC34482
0.8676 High Similarity NPC55949
0.8675 High Similarity NPC475449
0.8671 High Similarity NPC471682
0.8667 High Similarity NPC96024
0.8658 High Similarity NPC66029
0.8657 High Similarity NPC96915
0.8647 High Similarity NPC173978
0.8643 High Similarity NPC53001
0.8636 High Similarity NPC307174
0.8633 High Similarity NPC290803
0.8623 High Similarity NPC37299
0.8623 High Similarity NPC180261
0.8621 High Similarity NPC143685
0.8621 High Similarity NPC147250
0.8621 High Similarity NPC470570
0.8613 High Similarity NPC474517
0.8613 High Similarity NPC72669
0.8603 High Similarity NPC276238
0.8603 High Similarity NPC303910
0.8601 High Similarity NPC474961
0.8601 High Similarity NPC257644
0.8593 High Similarity NPC69424
0.8593 High Similarity NPC84672
0.8593 High Similarity NPC176130
0.8593 High Similarity NPC78364
0.8592 High Similarity NPC168471
0.8592 High Similarity NPC203063
0.8591 High Similarity NPC182921
0.8591 High Similarity NPC474824
0.8591 High Similarity NPC218870
0.8591 High Similarity NPC208806
0.8591 High Similarity NPC470408
0.8582 High Similarity NPC87723
0.8571 High Similarity NPC474813
0.8571 High Similarity NPC474311
0.8571 High Similarity NPC193358
0.8562 High Similarity NPC312929
0.8562 High Similarity NPC245584
0.8562 High Similarity NPC190648
0.8562 High Similarity NPC126767
0.8562 High Similarity NPC37709
0.8562 High Similarity NPC289042
0.8562 High Similarity NPC56433
0.8562 High Similarity NPC118027
0.8561 High Similarity NPC12070
0.8552 High Similarity NPC12402
0.8552 High Similarity NPC471683
0.8551 High Similarity NPC58685
0.8543 High Similarity NPC263483
0.8542 High Similarity NPC313047
0.8542 High Similarity NPC474203
0.8542 High Similarity NPC53016
0.8542 High Similarity NPC296752
0.8542 High Similarity NPC451542
0.8542 High Similarity NPC295712
0.854 High Similarity NPC108129
0.8529 High Similarity NPC41263
0.8521 High Similarity NPC162939
0.8519 High Similarity NPC473751
0.8519 High Similarity NPC254492
0.8519 High Similarity NPC3224
0.8514 High Similarity NPC255641
0.8514 High Similarity NPC290954
0.8511 High Similarity NPC475957
0.8511 High Similarity NPC245923
0.8507 High Similarity NPC199273
0.85 High Similarity NPC278375
0.85 High Similarity NPC249272
0.8496 Intermediate Similarity NPC244351
0.8489 Intermediate Similarity NPC114183
0.8489 Intermediate Similarity NPC477139
0.8489 Intermediate Similarity NPC314048
0.8478 Intermediate Similarity NPC17083
0.8472 Intermediate Similarity NPC69755
0.8467 Intermediate Similarity NPC214632
0.8467 Intermediate Similarity NPC92624
0.8462 Intermediate Similarity NPC225243
0.8456 Intermediate Similarity NPC72667
0.8456 Intermediate Similarity NPC118427
0.844 Intermediate Similarity NPC315275
0.844 Intermediate Similarity NPC86524
0.8435 Intermediate Similarity NPC10842
0.8433 Intermediate Similarity NPC275145
0.8429 Intermediate Similarity NPC474519
0.8429 Intermediate Similarity NPC270899
0.8429 Intermediate Similarity NPC202225
0.8417 Intermediate Similarity NPC175738
0.8414 Intermediate Similarity NPC174905
0.8414 Intermediate Similarity NPC238629
0.8414 Intermediate Similarity NPC293545
0.8409 Intermediate Similarity NPC285829
0.8409 Intermediate Similarity NPC206778
0.8406 Intermediate Similarity NPC117609
0.8406 Intermediate Similarity NPC17840
0.8406 Intermediate Similarity NPC259942
0.8406 Intermediate Similarity NPC247477
0.8403 Intermediate Similarity NPC187843
0.84 Intermediate Similarity NPC164912
0.8394 Intermediate Similarity NPC234175
0.8392 Intermediate Similarity NPC1268
0.8389 Intermediate Similarity NPC147735
0.8389 Intermediate Similarity NPC294646
0.8389 Intermediate Similarity NPC470568
0.8382 Intermediate Similarity NPC8745
0.8382 Intermediate Similarity NPC306765
0.8382 Intermediate Similarity NPC231774
0.838 Intermediate Similarity NPC147418
0.8378 Intermediate Similarity NPC2569

  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 NPC4214 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
0.9118 High Similarity NPD1509 Clinical (unspecified phase)
0.8777 High Similarity NPD5404 Approved
0.8777 High Similarity NPD5406 Approved
0.8777 High Similarity NPD5408 Approved
0.8777 High Similarity NPD5405 Approved
0.8722 High Similarity NPD1470 Approved
0.8446 Intermediate Similarity NPD3226 Approved
0.8421 Intermediate Similarity NPD1201 Approved
0.8356 Intermediate Similarity NPD7390 Discontinued
0.8309 Intermediate Similarity NPD1164 Approved
0.8194 Intermediate Similarity NPD2346 Discontinued
0.8125 Intermediate Similarity NPD2935 Discontinued
0.8106 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.8089 Intermediate Similarity NPD6232 Discontinued
0.805 Intermediate Similarity NPD7473 Discontinued
0.8028 Intermediate Similarity NPD943 Approved
0.7871 Intermediate Similarity NPD7819 Suspended
0.7808 Intermediate Similarity NPD2799 Discontinued
0.7762 Intermediate Similarity NPD3764 Approved
0.7742 Intermediate Similarity NPD7411 Suspended
0.7718 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7697 Intermediate Similarity NPD2533 Approved
0.7697 Intermediate Similarity NPD2534 Approved
0.7697 Intermediate Similarity NPD2532 Approved
0.7697 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7687 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7687 Intermediate Similarity NPD3299 Clinical (unspecified phase)
0.7687 Intermediate Similarity NPD5951 Approved
0.7671 Intermediate Similarity NPD1607 Approved
0.7667 Intermediate Similarity NPD7003 Approved
0.7651 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7639 Intermediate Similarity NPD2313 Discontinued
0.7634 Intermediate Similarity NPD74 Approved
0.7634 Intermediate Similarity NPD9266 Approved
0.761 Intermediate Similarity NPD3749 Approved
0.7609 Intermediate Similarity NPD3019 Approved
0.7584 Intermediate Similarity NPD2344 Approved
0.7574 Intermediate Similarity NPD9493 Approved
0.7568 Intermediate Similarity NPD1510 Phase 2
0.7557 Intermediate Similarity NPD9263 Approved
0.7557 Intermediate Similarity NPD9264 Approved
0.7557 Intermediate Similarity NPD9267 Approved
0.755 Intermediate Similarity NPD3750 Approved
0.7546 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7536 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.7534 Intermediate Similarity NPD1240 Approved
0.75 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD7458 Discontinued
0.7484 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7482 Intermediate Similarity NPD2932 Approved
0.7469 Intermediate Similarity NPD6959 Discontinued
0.7468 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7468 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7467 Intermediate Similarity NPD1471 Phase 3
0.7465 Intermediate Similarity NPD1283 Approved
0.7413 Intermediate Similarity NPD1203 Approved
0.7399 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7397 Intermediate Similarity NPD3268 Approved
0.7391 Intermediate Similarity NPD7075 Discontinued
0.7386 Intermediate Similarity NPD2309 Approved
0.7368 Intermediate Similarity NPD8150 Discontinued
0.7361 Intermediate Similarity NPD2798 Approved
0.7357 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.7338 Intermediate Similarity NPD3300 Phase 2
0.7333 Intermediate Similarity NPD4308 Phase 3
0.7329 Intermediate Similarity NPD7768 Phase 2
0.7312 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7312 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7305 Intermediate Similarity NPD5844 Phase 1
0.7303 Intermediate Similarity NPD1549 Phase 2
0.7299 Intermediate Similarity NPD9281 Approved
0.7293 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.7293 Intermediate Similarity NPD2342 Discontinued
0.7279 Intermediate Similarity NPD411 Approved
0.7267 Intermediate Similarity NPD8438 Clinical (unspecified phase)
0.7254 Intermediate Similarity NPD1281 Approved
0.7252 Intermediate Similarity NPD9261 Approved
0.7237 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7237 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7234 Intermediate Similarity NPD4626 Approved
0.7233 Intermediate Similarity NPD4380 Phase 2
0.7233 Intermediate Similarity NPD6599 Discontinued
0.723 Intermediate Similarity NPD6663 Approved
0.7219 Intermediate Similarity NPD3748 Approved
0.7208 Intermediate Similarity NPD8166 Discontinued
0.7208 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7203 Intermediate Similarity NPD9269 Phase 2
0.7203 Intermediate Similarity NPD9717 Approved
0.7192 Intermediate Similarity NPD5736 Approved
0.7184 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7183 Intermediate Similarity NPD3026 Approved
0.7183 Intermediate Similarity NPD3023 Approved
0.7179 Intermediate Similarity NPD1511 Approved
0.7172 Intermediate Similarity NPD3267 Approved
0.7172 Intermediate Similarity NPD3266 Approved
0.7171 Intermediate Similarity NPD1551 Phase 2
0.7163 Intermediate Similarity NPD9268 Approved
0.7163 Intermediate Similarity NPD3025 Approved
0.7163 Intermediate Similarity NPD3024 Approved
0.7143 Intermediate Similarity NPD1934 Approved
0.7143 Intermediate Similarity NPD6801 Discontinued
0.7133 Intermediate Similarity NPD447 Suspended
0.7121 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.7121 Intermediate Similarity NPD1929 Approved
0.7121 Intermediate Similarity NPD1930 Approved
0.7108 Intermediate Similarity NPD5710 Approved
0.7108 Intermediate Similarity NPD5711 Approved
0.7099 Intermediate Similarity NPD2801 Approved
0.7097 Intermediate Similarity NPD4628 Phase 3
0.7095 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.7093 Intermediate Similarity NPD8312 Approved
0.7093 Intermediate Similarity NPD8313 Approved
0.7092 Intermediate Similarity NPD9545 Approved
0.7089 Intermediate Similarity NPD6273 Approved
0.7089 Intermediate Similarity NPD1512 Approved
0.7083 Intermediate Similarity NPD3972 Approved
0.707 Intermediate Similarity NPD6799 Approved
0.7067 Intermediate Similarity NPD4307 Phase 2
0.7059 Intermediate Similarity NPD2796 Approved
0.7055 Intermediate Similarity NPD2797 Approved
0.7045 Intermediate Similarity NPD1932 Approved
0.7042 Intermediate Similarity NPD1651 Approved
0.7032 Intermediate Similarity NPD1243 Approved
0.7032 Intermediate Similarity NPD2800 Approved
0.7029 Intermediate Similarity NPD7635 Approved
0.7027 Intermediate Similarity NPD6832 Phase 2
0.7022 Intermediate Similarity NPD6534 Approved
0.7022 Intermediate Similarity NPD6535 Approved
0.702 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.702 Intermediate Similarity NPD230 Phase 1
0.7018 Intermediate Similarity NPD5953 Discontinued
0.7013 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7012 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7012 Intermediate Similarity NPD3882 Suspended
0.7 Intermediate Similarity NPD6020 Phase 2
0.6995 Remote Similarity NPD7435 Discontinued
0.6994 Remote Similarity NPD1465 Phase 2
0.6987 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6986 Remote Similarity NPD1876 Approved
0.6985 Remote Similarity NPD6831 Clinical (unspecified phase)
0.698 Remote Similarity NPD7008 Discontinued
0.6977 Remote Similarity NPD6559 Discontinued
0.6966 Remote Similarity NPD6212 Phase 3
0.6966 Remote Similarity NPD6214 Clinical (unspecified phase)
0.6966 Remote Similarity NPD6213 Phase 3
0.6957 Remote Similarity NPD8320 Phase 1
0.6957 Remote Similarity NPD8319 Approved
0.6954 Remote Similarity NPD2979 Phase 3
0.6951 Remote Similarity NPD3817 Phase 2
0.6941 Remote Similarity NPD7893 Clinical (unspecified phase)
0.6941 Remote Similarity NPD7177 Discontinued
0.6937 Remote Similarity NPD920 Approved
0.6923 Remote Similarity NPD6776 Approved
0.6923 Remote Similarity NPD6779 Approved
0.6923 Remote Similarity NPD6781 Approved
0.6923 Remote Similarity NPD6782 Approved
0.6923 Remote Similarity NPD5691 Approved
0.6923 Remote Similarity NPD6778 Approved
0.6923 Remote Similarity NPD6780 Approved
0.6923 Remote Similarity NPD6777 Approved
0.6918 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6906 Remote Similarity NPD7699 Phase 2
0.6906 Remote Similarity NPD7700 Phase 2
0.6887 Remote Similarity NPD520 Approved
0.6886 Remote Similarity NPD5494 Approved
0.6875 Remote Similarity NPD2286 Discontinued
0.6867 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6861 Remote Similarity NPD2329 Discontinued
0.6849 Remote Similarity NPD4878 Approved
0.6849 Remote Similarity NPD1608 Approved
0.6848 Remote Similarity NPD2296 Approved
0.6842 Remote Similarity NPD3818 Discontinued
0.6842 Remote Similarity NPD4060 Phase 1
0.6839 Remote Similarity NPD2438 Suspended
0.6839 Remote Similarity NPD6100 Approved
0.6839 Remote Similarity NPD6099 Approved
0.6835 Remote Similarity NPD6190 Approved
0.6832 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6824 Remote Similarity NPD6167 Clinical (unspecified phase)
0.6824 Remote Similarity NPD6168 Clinical (unspecified phase)
0.6824 Remote Similarity NPD6166 Phase 2
0.6813 Remote Similarity NPD642 Clinical (unspecified phase)
0.6811 Remote Similarity NPD7696 Phase 3
0.6811 Remote Similarity NPD7698 Approved
0.6811 Remote Similarity NPD7697 Approved
0.681 Remote Similarity NPD6585 Discontinued
0.6809 Remote Similarity NPD8151 Discontinued
0.6805 Remote Similarity NPD6808 Phase 2
0.6802 Remote Similarity NPD7286 Phase 2
0.6797 Remote Similarity NPD1933 Approved
0.6792 Remote Similarity NPD643 Clinical (unspecified phase)
0.6781 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6776 Remote Similarity NPD8032 Phase 2
0.6774 Remote Similarity NPD7870 Phase 2
0.6774 Remote Similarity NPD7871 Phase 2
0.6772 Remote Similarity NPD3400 Discontinued
0.6772 Remote Similarity NPD7874 Approved
0.6772 Remote Similarity NPD7875 Clinical (unspecified phase)
0.6768 Remote Similarity NPD5889 Approved
0.6768 Remote Similarity NPD5890 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