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: NPC296869

*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
NPT273 Individual Protein Phosphodiesterase 5A Homo sapiens IC50 = 45500.0 nM PMID[545645]
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens Inhibition = 39.6 % PMID[545646]
NPT2 Others Unspecified Ratio IC50 = 2.33 n.a. PMID[19523827]
NPT2 Others Unspecified Ratio IC50 = 4.35 n.a. PMID[19523827]
NPT2 Others Unspecified Ratio IC50 = 10.07 n.a. PMID[19523827]
NPT2 Others Unspecified FC = 10 n.a. PMID[19523827]
NPT2 Others Unspecified IC50 > 100000 nM PMID[19523827]

☑ 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 NPC296869 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
0.9859 High Similarity NPC244407
0.9858 High Similarity NPC124729
0.9789 High Similarity NPC14001
0.9789 High Similarity NPC166757
0.9787 High Similarity NPC216538
0.9787 High Similarity NPC273538
0.9718 High Similarity NPC5820
0.9718 High Similarity NPC220418
0.9718 High Similarity NPC306488
0.9718 High Similarity NPC178343
0.9716 High Similarity NPC293053
0.9716 High Similarity NPC190637
0.9716 High Similarity NPC219915
0.9716 High Similarity NPC24821
0.9716 High Similarity NPC212932
0.9716 High Similarity NPC9117
0.9658 High Similarity NPC311579
0.9658 High Similarity NPC236756
0.965 High Similarity NPC473077
0.965 High Similarity NPC296998
0.9648 High Similarity NPC326500
0.9645 High Similarity NPC200694
0.9645 High Similarity NPC473042
0.9592 High Similarity NPC259710
0.9592 High Similarity NPC207809
0.9592 High Similarity NPC304207
0.9592 High Similarity NPC476169
0.9592 High Similarity NPC48579
0.9592 High Similarity NPC217706
0.9589 High Similarity NPC142527
0.9586 High Similarity NPC61258
0.9586 High Similarity NPC472633
0.9586 High Similarity NPC471115
0.9586 High Similarity NPC29777
0.958 High Similarity NPC195621
0.958 High Similarity NPC246948
0.958 High Similarity NPC475052
0.958 High Similarity NPC88964
0.958 High Similarity NPC301276
0.958 High Similarity NPC111786
0.958 High Similarity NPC83357
0.958 High Similarity NPC142405
0.958 High Similarity NPC176229
0.958 High Similarity NPC267375
0.958 High Similarity NPC67805
0.958 High Similarity NPC54577
0.958 High Similarity NPC312973
0.958 High Similarity NPC214774
0.958 High Similarity NPC470647
0.958 High Similarity NPC20488
0.9577 High Similarity NPC38219
0.9577 High Similarity NPC166138
0.9577 High Similarity NPC18585
0.9577 High Similarity NPC158874
0.9577 High Similarity NPC106985
0.9524 High Similarity NPC180301
0.9524 High Similarity NPC248793
0.9517 High Similarity NPC5173
0.9517 High Similarity NPC470461
0.9514 High Similarity NPC79469
0.9514 High Similarity NPC237635
0.9514 High Similarity NPC97716
0.9514 High Similarity NPC104406
0.9514 High Similarity NPC283234
0.9514 High Similarity NPC23728
0.9514 High Similarity NPC201731
0.9514 High Similarity NPC110303
0.9514 High Similarity NPC24673
0.951 High Similarity NPC311741
0.951 High Similarity NPC234629
0.9507 High Similarity NPC226636
0.9507 High Similarity NPC59739
0.9507 High Similarity NPC299080
0.9507 High Similarity NPC293852
0.9507 High Similarity NPC11561
0.9507 High Similarity NPC144499
0.9507 High Similarity NPC62840
0.9507 High Similarity NPC78803
0.9507 High Similarity NPC217083
0.9507 High Similarity NPC214236
0.9504 High Similarity NPC241100
0.9504 High Similarity NPC159275
0.9504 High Similarity NPC150522
0.9463 High Similarity NPC282390
0.9463 High Similarity NPC281137
0.9459 High Similarity NPC275575
0.9459 High Similarity NPC304745
0.9459 High Similarity NPC111341
0.9456 High Similarity NPC210597
0.9456 High Similarity NPC45934
0.9448 High Similarity NPC160821
0.9448 High Similarity NPC161191
0.9448 High Similarity NPC266572
0.9448 High Similarity NPC470460
0.9448 High Similarity NPC132592
0.9448 High Similarity NPC6511
0.9444 High Similarity NPC477955
0.9444 High Similarity NPC472629
0.9444 High Similarity NPC470458
0.9441 High Similarity NPC214166
0.9441 High Similarity NPC316816
0.9441 High Similarity NPC478086
0.9437 High Similarity NPC262094
0.9437 High Similarity NPC90582
0.9437 High Similarity NPC110969
0.9437 High Similarity NPC156590
0.9437 High Similarity NPC103362
0.9437 High Similarity NPC205006
0.9437 High Similarity NPC118840
0.9437 High Similarity NPC147688
0.9437 High Similarity NPC64908
0.9437 High Similarity NPC282300
0.9433 High Similarity NPC18260
0.9433 High Similarity NPC152042
0.9433 High Similarity NPC143799
0.9433 High Similarity NPC241838
0.9433 High Similarity NPC220062
0.9433 High Similarity NPC78913
0.9433 High Similarity NPC53181
0.9433 High Similarity NPC55018
0.9433 High Similarity NPC216978
0.9433 High Similarity NPC96565
0.9433 High Similarity NPC301217
0.9433 High Similarity NPC303633
0.9433 High Similarity NPC217186
0.9392 High Similarity NPC223701
0.9392 High Similarity NPC472583
0.9392 High Similarity NPC268193
0.9392 High Similarity NPC100134
0.9392 High Similarity NPC209760
0.9392 High Similarity NPC7989
0.9388 High Similarity NPC262038
0.9388 High Similarity NPC262039
0.9388 High Similarity NPC254412
0.9388 High Similarity NPC319910
0.9388 High Similarity NPC278476
0.9384 High Similarity NPC473016
0.9384 High Similarity NPC269420
0.9379 High Similarity NPC308200
0.9379 High Similarity NPC472918
0.9379 High Similarity NPC140120
0.9375 High Similarity NPC224714
0.9375 High Similarity NPC319752
0.9375 High Similarity NPC209040
0.9375 High Similarity NPC87486
0.9375 High Similarity NPC131579
0.9375 High Similarity NPC124780
0.9375 High Similarity NPC131568
0.9375 High Similarity NPC470890
0.9375 High Similarity NPC271288
0.9371 High Similarity NPC166934
0.9371 High Similarity NPC220998
0.9371 High Similarity NPC37496
0.9371 High Similarity NPC64915
0.9371 High Similarity NPC167624
0.9371 High Similarity NPC107572
0.9371 High Similarity NPC40833
0.9371 High Similarity NPC223500
0.9371 High Similarity NPC76338
0.9371 High Similarity NPC1089
0.9371 High Similarity NPC265040
0.9371 High Similarity NPC78
0.9371 High Similarity NPC166482
0.9371 High Similarity NPC76372
0.9371 High Similarity NPC324436
0.9371 High Similarity NPC324134
0.9371 High Similarity NPC161506
0.9371 High Similarity NPC177354
0.9371 High Similarity NPC32739
0.9371 High Similarity NPC227579
0.9371 High Similarity NPC66515
0.9371 High Similarity NPC328164
0.9371 High Similarity NPC306829
0.9371 High Similarity NPC194432
0.9371 High Similarity NPC148757
0.9371 High Similarity NPC125855
0.9371 High Similarity NPC296917
0.9371 High Similarity NPC228504
0.9371 High Similarity NPC182852
0.9371 High Similarity NPC10937
0.9366 High Similarity NPC270883
0.9366 High Similarity NPC69769
0.9366 High Similarity NPC269652
0.9366 High Similarity NPC235239
0.9366 High Similarity NPC172986
0.9366 High Similarity NPC305355
0.9366 High Similarity NPC184536
0.9366 High Similarity NPC261227
0.9366 High Similarity NPC103342
0.9366 High Similarity NPC103904
0.9366 High Similarity NPC230285
0.9366 High Similarity NPC146679
0.9366 High Similarity NPC59951
0.9366 High Similarity NPC281207
0.9366 High Similarity NPC475680
0.9362 High Similarity NPC276905
0.9362 High Similarity NPC131130
0.9362 High Similarity NPC201395
0.9333 High Similarity NPC210048
0.9329 High Similarity NPC471116

  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 NPC296869 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
0.9787 High Similarity NPD4378 Clinical (unspecified phase)
0.9241 High Similarity NPD7410 Clinical (unspecified phase)
0.906 High Similarity NPD4380 Phase 2
0.9021 High Similarity NPD1552 Clinical (unspecified phase)
0.9021 High Similarity NPD1550 Clinical (unspecified phase)
0.9007 High Similarity NPD2393 Clinical (unspecified phase)
0.8958 High Similarity NPD1549 Phase 2
0.8954 High Similarity NPD7075 Discontinued
0.8947 High Similarity NPD8443 Clinical (unspecified phase)
0.8882 High Similarity NPD7096 Clinical (unspecified phase)
0.8881 High Similarity NPD1510 Phase 2
0.8874 High Similarity NPD7411 Suspended
0.8819 High Similarity NPD2796 Approved
0.8805 High Similarity NPD7804 Clinical (unspecified phase)
0.8792 High Similarity NPD1512 Approved
0.8732 High Similarity NPD1240 Approved
0.871 High Similarity NPD4381 Clinical (unspecified phase)
0.8693 High Similarity NPD6801 Discontinued
0.8693 High Similarity NPD1934 Approved
0.8658 High Similarity NPD1511 Approved
0.8636 High Similarity NPD2801 Approved
0.8636 High Similarity NPD7819 Suspended
0.8616 High Similarity NPD6166 Phase 2
0.8616 High Similarity NPD6168 Clinical (unspecified phase)
0.8616 High Similarity NPD6167 Clinical (unspecified phase)
0.8611 High Similarity NPD1607 Approved
0.8544 High Similarity NPD6959 Discontinued
0.8533 High Similarity NPD6799 Approved
0.85 High Similarity NPD7852 Clinical (unspecified phase)
0.8462 Intermediate Similarity NPD3817 Phase 2
0.8456 Intermediate Similarity NPD3750 Approved
0.8408 Intermediate Similarity NPD7768 Phase 2
0.8408 Intermediate Similarity NPD3882 Suspended
0.8389 Intermediate Similarity NPD2800 Approved
0.8354 Intermediate Similarity NPD6797 Phase 2
0.8354 Intermediate Similarity NPD3749 Approved
0.8323 Intermediate Similarity NPD6599 Discontinued
0.8303 Intermediate Similarity NPD7251 Discontinued
0.8267 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.8253 Intermediate Similarity NPD7808 Phase 3
0.825 Intermediate Similarity NPD5494 Approved
0.8247 Intermediate Similarity NPD5403 Approved
0.8232 Intermediate Similarity NPD7054 Approved
0.82 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.8188 Intermediate Similarity NPD2935 Discontinued
0.8182 Intermediate Similarity NPD7074 Phase 3
0.8182 Intermediate Similarity NPD7472 Approved
0.8146 Intermediate Similarity NPD1243 Approved
0.8144 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.8129 Intermediate Similarity NPD920 Approved
0.8121 Intermediate Similarity NPD3748 Approved
0.8117 Intermediate Similarity NPD5401 Approved
0.8113 Intermediate Similarity NPD5402 Approved
0.8108 Intermediate Similarity NPD6651 Approved
0.8082 Intermediate Similarity NPD2313 Discontinued
0.8082 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.8082 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.8067 Intermediate Similarity NPD1551 Phase 2
0.8063 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.8061 Intermediate Similarity NPD3818 Discontinued
0.8037 Intermediate Similarity NPD6232 Discontinued
0.8036 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD2533 Approved
0.8 Intermediate Similarity NPD2534 Approved
0.8 Intermediate Similarity NPD2532 Approved
0.8 Intermediate Similarity NPD7473 Discontinued
0.8 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD2799 Discontinued
0.7987 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7976 Intermediate Similarity NPD6559 Discontinued
0.7947 Intermediate Similarity NPD6099 Approved
0.7947 Intermediate Similarity NPD6100 Approved
0.7945 Intermediate Similarity NPD4908 Phase 1
0.7917 Intermediate Similarity NPD5953 Discontinued
0.7904 Intermediate Similarity NPD7286 Phase 2
0.7904 Intermediate Similarity NPD5844 Phase 1
0.7895 Intermediate Similarity NPD2344 Approved
0.7886 Intermediate Similarity NPD4363 Phase 3
0.7886 Intermediate Similarity NPD4360 Phase 2
0.7866 Intermediate Similarity NPD1247 Approved
0.7857 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7853 Intermediate Similarity NPD919 Approved
0.7821 Intermediate Similarity NPD7390 Discontinued
0.7811 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.78 Intermediate Similarity NPD5124 Phase 1
0.78 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7799 Intermediate Similarity NPD3226 Approved
0.7778 Intermediate Similarity NPD2346 Discontinued
0.7763 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7763 Intermediate Similarity NPD7033 Discontinued
0.7742 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.774 Intermediate Similarity NPD1203 Approved
0.7718 Intermediate Similarity NPD3268 Approved
0.7708 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7708 Intermediate Similarity NPD1610 Phase 2
0.7697 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD2309 Approved
0.7687 Intermediate Similarity NPD2798 Approved
0.7676 Intermediate Similarity NPD1548 Phase 1
0.767 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7665 Intermediate Similarity NPD3926 Phase 2
0.7651 Intermediate Similarity NPD4625 Phase 3
0.7647 Intermediate Similarity NPD4308 Phase 3
0.7628 Intermediate Similarity NPD4628 Phase 3
0.7619 Intermediate Similarity NPD2797 Approved
0.7616 Intermediate Similarity NPD943 Approved
0.7607 Intermediate Similarity NPD1465 Phase 2
0.7593 Intermediate Similarity NPD7615 Clinical (unspecified phase)
0.7586 Intermediate Similarity NPD422 Phase 1
0.7584 Intermediate Similarity NPD6832 Phase 2
0.7551 Intermediate Similarity NPD3225 Approved
0.7542 Intermediate Similarity NPD4362 Clinical (unspecified phase)
0.7542 Intermediate Similarity NPD4361 Phase 2
0.7534 Intermediate Similarity NPD9717 Approved
0.7529 Intermediate Similarity NPD3751 Discontinued
0.7514 Intermediate Similarity NPD7584 Approved
0.75 Intermediate Similarity NPD3787 Discontinued
0.75 Intermediate Similarity NPD5711 Approved
0.75 Intermediate Similarity NPD5710 Approved
0.7467 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7455 Intermediate Similarity NPD4288 Approved
0.7452 Intermediate Similarity NPD2654 Approved
0.7438 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7423 Intermediate Similarity NPD6585 Discontinued
0.7412 Intermediate Similarity NPD2403 Approved
0.74 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7386 Intermediate Similarity NPD4307 Phase 2
0.7386 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7386 Intermediate Similarity NPD1613 Approved
0.7383 Intermediate Similarity NPD3267 Approved
0.7383 Intermediate Similarity NPD3266 Approved
0.7378 Intermediate Similarity NPD5889 Approved
0.7378 Intermediate Similarity NPD5890 Approved
0.7377 Intermediate Similarity NPD6782 Approved
0.7377 Intermediate Similarity NPD6778 Approved
0.7377 Intermediate Similarity NPD6779 Approved
0.7377 Intermediate Similarity NPD6776 Approved
0.7377 Intermediate Similarity NPD6781 Approved
0.7377 Intermediate Similarity NPD6780 Approved
0.7377 Intermediate Similarity NPD6777 Approved
0.7368 Intermediate Similarity NPD6798 Discontinued
0.7365 Intermediate Similarity NPD4749 Approved
0.7362 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7362 Intermediate Similarity NPD7458 Discontinued
0.736 Intermediate Similarity NPD4287 Approved
0.7346 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7341 Intermediate Similarity NPD1729 Discontinued
0.7338 Intermediate Similarity NPD1933 Approved
0.7338 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD6844 Discontinued
0.7325 Intermediate Similarity NPD1471 Phase 3
0.731 Intermediate Similarity NPD7784 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7297 Intermediate Similarity NPD3972 Approved
0.7297 Intermediate Similarity NPD1608 Approved
0.7296 Intermediate Similarity NPD7003 Approved
0.7294 Intermediate Similarity NPD7229 Phase 3
0.7284 Intermediate Similarity NPD5049 Phase 3
0.7283 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7278 Intermediate Similarity NPD2424 Discontinued
0.7273 Intermediate Similarity NPD8313 Approved
0.7273 Intermediate Similarity NPD8312 Approved
0.7261 Intermediate Similarity NPD5405 Approved
0.7261 Intermediate Similarity NPD5406 Approved
0.7261 Intermediate Similarity NPD5404 Approved
0.7261 Intermediate Similarity NPD5408 Approved
0.7258 Intermediate Similarity NPD7435 Discontinued
0.7258 Intermediate Similarity NPD7696 Phase 3
0.7258 Intermediate Similarity NPD7698 Approved
0.7258 Intermediate Similarity NPD7697 Approved
0.7255 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7255 Intermediate Similarity NPD3764 Approved
0.7255 Intermediate Similarity NPD1296 Phase 2
0.725 Intermediate Similarity NPD2354 Approved
0.7247 Intermediate Similarity NPD8150 Discontinued
0.7247 Intermediate Similarity NPD8434 Phase 2
0.723 Intermediate Similarity NPD1201 Approved
0.7226 Intermediate Similarity NPD230 Phase 1
0.7226 Intermediate Similarity NPD447 Suspended
0.7226 Intermediate Similarity NPD6355 Discontinued
0.7225 Intermediate Similarity NPD5940 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD7447 Phase 1
0.7219 Intermediate Similarity NPD7870 Phase 2
0.7219 Intermediate Similarity NPD7871 Phase 2
0.7215 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7208 Intermediate Similarity NPD6233 Phase 2
0.7192 Intermediate Similarity NPD9545 Approved
0.7191 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7186 Intermediate Similarity NPD8455 Phase 2
0.7172 Intermediate Similarity NPD9493 Approved
0.7171 Intermediate Similarity NPD2861 Phase 2
0.7161 Intermediate Similarity NPD4060 Phase 1
0.716 Intermediate Similarity NPD7212 Phase 2
0.716 Intermediate Similarity NPD7213 Phase 3
0.716 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7159 Intermediate Similarity NPD6104 Discontinued
0.7152 Intermediate Similarity NPD1164 Approved
0.7152 Intermediate Similarity NPD1470 Approved
0.7151 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD2296 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