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ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC128751

*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
NPT35 Others n.a. IC50 = 158900.0 nM PMID[475300]
NPT35 Others n.a. IC50 = 12000.0 nM PMID[475300]
NPT35 Others n.a. Activity = 2803.0 umol/L PMID[475300]

☑ 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 NPC128751 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
0.994 High Similarity NPC106833
0.994 High Similarity NPC469497
0.9763 High Similarity NPC246700
0.9375 High Similarity NPC153042
0.929 High Similarity NPC88363
0.8919 High Similarity NPC193777
0.8914 High Similarity NPC94943
0.8857 High Similarity NPC190007
0.883 High Similarity NPC474409
0.88 High Similarity NPC212535
0.873 High Similarity NPC9894
0.8684 High Similarity NPC48353
0.8516 High Similarity NPC99666
0.8444 Intermediate Similarity NPC171171
0.8436 Intermediate Similarity NPC204717
0.8432 Intermediate Similarity NPC70956
0.8432 Intermediate Similarity NPC243834
0.8389 Intermediate Similarity NPC314002
0.838 Intermediate Similarity NPC220765
0.8333 Intermediate Similarity NPC201697
0.8324 Intermediate Similarity NPC131017
0.8316 Intermediate Similarity NPC314552
0.8315 Intermediate Similarity NPC72980
0.8263 Intermediate Similarity NPC223427
0.8258 Intermediate Similarity NPC184964
0.8247 Intermediate Similarity NPC208284
0.8235 Intermediate Similarity NPC77555
0.822 Intermediate Similarity NPC475070
0.8211 Intermediate Similarity NPC475085
0.8211 Intermediate Similarity NPC291535
0.8211 Intermediate Similarity NPC475112
0.8201 Intermediate Similarity NPC249040
0.8187 Intermediate Similarity NPC476319
0.8177 Intermediate Similarity NPC176127
0.8168 Intermediate Similarity NPC162484
0.8163 Intermediate Similarity NPC478074
0.8128 Intermediate Similarity NPC276517
0.8115 Intermediate Similarity NPC199277
0.8115 Intermediate Similarity NPC135887
0.8112 Intermediate Similarity NPC294620
0.809 Intermediate Similarity NPC477609
0.8088 Intermediate Similarity NPC252251
0.8053 Intermediate Similarity NPC128823
0.8051 Intermediate Similarity NPC476116
0.8049 Intermediate Similarity NPC209174
0.802 Intermediate Similarity NPC473180
0.801 Intermediate Similarity NPC477531
0.7989 Intermediate Similarity NPC70259
0.7969 Intermediate Similarity NPC267423
0.7957 Intermediate Similarity NPC242928
0.7951 Intermediate Similarity NPC470126
0.795 Intermediate Similarity NPC293151
0.7947 Intermediate Similarity NPC156704
0.7947 Intermediate Similarity NPC474188
0.7937 Intermediate Similarity NPC43787
0.7937 Intermediate Similarity NPC205934
0.7937 Intermediate Similarity NPC195314
0.7921 Intermediate Similarity NPC86078
0.7919 Intermediate Similarity NPC5145
0.7913 Intermediate Similarity NPC253580
0.7906 Intermediate Similarity NPC72211
0.7903 Intermediate Similarity NPC46580
0.7897 Intermediate Similarity NPC476106
0.7895 Intermediate Similarity NPC251090
0.7887 Intermediate Similarity NPC476098
0.7884 Intermediate Similarity NPC307963
0.7882 Intermediate Similarity NPC280799
0.7879 Intermediate Similarity NPC294375
0.7879 Intermediate Similarity NPC23294
0.7853 Intermediate Similarity NPC159319
0.7828 Intermediate Similarity NPC303951
0.7826 Intermediate Similarity NPC477607
0.7826 Intermediate Similarity NPC477608
0.7826 Intermediate Similarity NPC474798
0.7824 Intermediate Similarity NPC329793
0.7824 Intermediate Similarity NPC213308
0.7819 Intermediate Similarity NPC76748
0.7811 Intermediate Similarity NPC469928
0.7805 Intermediate Similarity NPC51388
0.7801 Intermediate Similarity NPC205403
0.7801 Intermediate Similarity NPC242209
0.78 Intermediate Similarity NPC477610
0.78 Intermediate Similarity NPC266931
0.7797 Intermediate Similarity NPC315214
0.7797 Intermediate Similarity NPC47298
0.7795 Intermediate Similarity NPC477135
0.779 Intermediate Similarity NPC259545
0.7784 Intermediate Similarity NPC19679
0.7783 Intermediate Similarity NPC473179
0.7778 Intermediate Similarity NPC92111
0.7778 Intermediate Similarity NPC209769
0.7778 Intermediate Similarity NPC473181
0.7778 Intermediate Similarity NPC280548
0.7772 Intermediate Similarity NPC476041
0.7772 Intermediate Similarity NPC304926
0.7771 Intermediate Similarity NPC141353
0.7766 Intermediate Similarity NPC296527
0.7766 Intermediate Similarity NPC32771
0.7756 Intermediate Similarity NPC280272
0.7753 Intermediate Similarity NPC32028
0.7749 Intermediate Similarity NPC326634
0.7739 Intermediate Similarity NPC199667
0.7737 Intermediate Similarity NPC114335
0.7737 Intermediate Similarity NPC280964
0.7737 Intermediate Similarity NPC141915
0.7736 Intermediate Similarity NPC6786
0.7732 Intermediate Similarity NPC315491
0.7732 Intermediate Similarity NPC45459
0.7729 Intermediate Similarity NPC227908
0.7729 Intermediate Similarity NPC202503
0.7727 Intermediate Similarity NPC210828
0.7727 Intermediate Similarity NPC86834
0.7723 Intermediate Similarity NPC183407
0.7722 Intermediate Similarity NPC154293
0.7716 Intermediate Similarity NPC300156
0.7716 Intermediate Similarity NPC45190
0.7692 Intermediate Similarity NPC476044
0.7692 Intermediate Similarity NPC313791
0.7692 Intermediate Similarity NPC471294
0.768 Intermediate Similarity NPC476175
0.768 Intermediate Similarity NPC476167
0.7678 Intermediate Similarity NPC473182
0.7677 Intermediate Similarity NPC283117
0.7677 Intermediate Similarity NPC270918
0.7676 Intermediate Similarity NPC478032
0.7663 Intermediate Similarity NPC96890
0.765 Intermediate Similarity NPC11464
0.7647 Intermediate Similarity NPC84478
0.7647 Intermediate Similarity NPC60553
0.7644 Intermediate Similarity NPC324149
0.7641 Intermediate Similarity NPC176538
0.7638 Intermediate Similarity NPC470931
0.7638 Intermediate Similarity NPC39679
0.7629 Intermediate Similarity NPC306376
0.7629 Intermediate Similarity NPC192315
0.7622 Intermediate Similarity NPC232340
0.7622 Intermediate Similarity NPC472443
0.7621 Intermediate Similarity NPC477532
0.7617 Intermediate Similarity NPC472193
0.7617 Intermediate Similarity NPC222018
0.7608 Intermediate Similarity NPC473185
0.7604 Intermediate Similarity NPC106937
0.7598 Intermediate Similarity NPC16667
0.7596 Intermediate Similarity NPC34508
0.759 Intermediate Similarity NPC32200
0.7588 Intermediate Similarity NPC88008
0.7586 Intermediate Similarity NPC118228
0.7582 Intermediate Similarity NPC126481
0.7581 Intermediate Similarity NPC198339
0.7573 Intermediate Similarity NPC150239
0.7573 Intermediate Similarity NPC132642
0.7571 Intermediate Similarity NPC184476
0.7571 Intermediate Similarity NPC285469
0.7562 Intermediate Similarity NPC471304
0.755 Intermediate Similarity NPC477111
0.7549 Intermediate Similarity NPC3207
0.7548 Intermediate Similarity NPC211416
0.754 Intermediate Similarity NPC314394
0.7539 Intermediate Similarity NPC95783
0.7538 Intermediate Similarity NPC304183
0.7535 Intermediate Similarity NPC11408
0.7529 Intermediate Similarity NPC312092
0.7514 Intermediate Similarity NPC207726
0.7513 Intermediate Similarity NPC475190
0.75 Intermediate Similarity NPC472444
0.75 Intermediate Similarity NPC97525
0.75 Intermediate Similarity NPC474701
0.7488 Intermediate Similarity NPC316981
0.7488 Intermediate Similarity NPC94157
0.7488 Intermediate Similarity NPC274640
0.7487 Intermediate Similarity NPC470930
0.7476 Intermediate Similarity NPC46561
0.7476 Intermediate Similarity NPC247803
0.7465 Intermediate Similarity NPC217554
0.7465 Intermediate Similarity NPC132329
0.7462 Intermediate Similarity NPC329747
0.7459 Intermediate Similarity NPC472587
0.745 Intermediate Similarity NPC477113
0.7444 Intermediate Similarity NPC131718
0.7443 Intermediate Similarity NPC160898
0.7441 Intermediate Similarity NPC6215
0.7438 Intermediate Similarity NPC87413
0.7433 Intermediate Similarity NPC270009
0.7432 Intermediate Similarity NPC44161
0.7425 Intermediate Similarity NPC475450
0.7421 Intermediate Similarity NPC473189
0.7416 Intermediate Similarity NPC144452
0.7415 Intermediate Similarity NPC470549
0.7413 Intermediate Similarity NPC321428
0.7404 Intermediate Similarity NPC276657
0.7404 Intermediate Similarity NPC225279
0.7402 Intermediate Similarity NPC219087
0.7393 Intermediate Similarity NPC214980
0.7391 Intermediate Similarity NPC184408
0.7389 Intermediate Similarity NPC67056
0.7386 Intermediate Similarity NPC124005
0.7385 Intermediate Similarity NPC85066
0.7385 Intermediate Similarity NPC181502
0.738 Intermediate Similarity NPC293472
0.7379 Intermediate Similarity NPC74969

  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 NPC128751 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
0.847 Intermediate Similarity NPD5575 Clinical (unspecified phase)
0.8351 Intermediate Similarity NPD4511 Phase 1
0.8316 Intermediate Similarity NPD5164 Discontinued
0.8287 Intermediate Similarity NPD6344 Clinical (unspecified phase)
0.8182 Intermediate Similarity NPD1326 Approved
0.8182 Intermediate Similarity NPD1325 Approved
0.797 Intermediate Similarity NPD5936 Approved
0.797 Intermediate Similarity NPD5939 Approved
0.7958 Intermediate Similarity NPD4118 Clinical (unspecified phase)
0.7884 Intermediate Similarity NPD1038 Approved
0.788 Intermediate Similarity NPD5522 Clinical (unspecified phase)
0.7865 Intermediate Similarity NPD8396 Approved
0.7865 Intermediate Similarity NPD8395 Approved
0.7853 Intermediate Similarity NPD7948 Phase 1
0.7842 Intermediate Similarity NPD3324 Clinical (unspecified phase)
0.7797 Intermediate Similarity NPD1684 Approved
0.7797 Intermediate Similarity NPD1685 Approved
0.7789 Intermediate Similarity NPD1304 Clinical (unspecified phase)
0.7772 Intermediate Similarity NPD2177 Approved
0.7772 Intermediate Similarity NPD2176 Approved
0.7772 Intermediate Similarity NPD2175 Phase 3
0.7744 Intermediate Similarity NPD6975 Discontinued
0.7732 Intermediate Similarity NPD484 Approved
0.7727 Intermediate Similarity NPD2916 Discontinued
0.7678 Intermediate Similarity NPD5040 Clinical (unspecified phase)
0.7638 Intermediate Similarity NPD5658 Approved
0.7635 Intermediate Similarity NPD6803 Clinical (unspecified phase)
0.7635 Intermediate Similarity NPD5612 Discontinued
0.7626 Intermediate Similarity NPD3003 Approved
0.7604 Intermediate Similarity NPD802 Phase 2
0.759 Intermediate Similarity NPD3814 Phase 1
0.7558 Intermediate Similarity NPD5254 Discontinued
0.7544 Intermediate Similarity NPD1592 Phase 3
0.7543 Intermediate Similarity NPD4462 Approved
0.7543 Intermediate Similarity NPD4463 Approved
0.7526 Intermediate Similarity NPD2383 Phase 1
0.75 Intermediate Similarity NPD6290 Phase 2
0.75 Intermediate Similarity NPD7222 Phase 2
0.75 Intermediate Similarity NPD7452 Approved
0.75 Intermediate Similarity NPD7453 Approved
0.7487 Intermediate Similarity NPD6138 Clinical (unspecified phase)
0.7474 Intermediate Similarity NPD4418 Discontinued
0.7473 Intermediate Similarity NPD6159 Phase 2
0.7472 Intermediate Similarity NPD2789 Approved
0.7459 Intermediate Similarity NPD5065 Approved
0.745 Intermediate Similarity NPD5530 Phase 1
0.7449 Intermediate Similarity NPD7889 Clinical (unspecified phase)
0.7444 Intermediate Similarity NPD5599 Discontinued
0.7438 Intermediate Similarity NPD4502 Phase 2
0.7409 Intermediate Similarity NPD5913 Phase 3
0.7409 Intermediate Similarity NPD5912 Clinical (unspecified phase)
0.7401 Intermediate Similarity NPD6158 Phase 2
0.7401 Intermediate Similarity NPD6476 Clinical (unspecified phase)
0.7391 Intermediate Similarity NPD2021 Discontinued
0.7387 Intermediate Similarity NPD3928 Approved
0.7387 Intermediate Similarity NPD3931 Approved
0.736 Intermediate Similarity NPD2727 Phase 2
0.7344 Intermediate Similarity NPD8431 Approved
0.734 Intermediate Similarity NPD3920 Phase 2
0.7337 Intermediate Similarity NPD2844 Phase 3
0.733 Intermediate Similarity NPD5902 Approved
0.733 Intermediate Similarity NPD5903 Approved
0.733 Intermediate Similarity NPD2762 Phase 2
0.7323 Intermediate Similarity NPD3825 Phase 3
0.7323 Intermediate Similarity NPD1768 Approved
0.7322 Intermediate Similarity NPD5744 Clinical (unspecified phase)
0.7317 Intermediate Similarity NPD2794 Discontinued
0.731 Intermediate Similarity NPD5003 Discontinued
0.7303 Intermediate Similarity NPD2882 Phase 1
0.7302 Intermediate Similarity NPD3746 Discontinued
0.7296 Intermediate Similarity NPD6491 Clinical (unspecified phase)
0.7295 Intermediate Similarity NPD7112 Discontinued
0.7291 Intermediate Similarity NPD2189 Approved
0.7291 Intermediate Similarity NPD2187 Approved
0.7277 Intermediate Similarity NPD5083 Clinical (unspecified phase)
0.7268 Intermediate Similarity NPD5140 Approved
0.7268 Intermediate Similarity NPD5138 Approved
0.7264 Intermediate Similarity NPD2920 Discontinued
0.7254 Intermediate Similarity NPD6141 Clinical (unspecified phase)
0.7251 Intermediate Similarity NPD7221 Approved
0.7251 Intermediate Similarity NPD7219 Approved
0.7243 Intermediate Similarity NPD1921 Clinical (unspecified phase)
0.7228 Intermediate Similarity NPD4795 Phase 2
0.7225 Intermediate Similarity NPD8109 Clinical (unspecified phase)
0.7225 Intermediate Similarity NPD8405 Clinical (unspecified phase)
0.7213 Intermediate Similarity NPD972 Clinical (unspecified phase)
0.7211 Intermediate Similarity NPD8464 Clinical (unspecified phase)
0.7208 Intermediate Similarity NPD3791 Clinical (unspecified phase)
0.7206 Intermediate Similarity NPD6376 Discontinued
0.72 Intermediate Similarity NPD6503 Clinical (unspecified phase)
0.7179 Intermediate Similarity NPD2565 Phase 2
0.7179 Intermediate Similarity NPD2564 Approved
0.7172 Intermediate Similarity NPD3127 Clinical (unspecified phase)
0.7158 Intermediate Similarity NPD8386 Phase 2
0.7158 Intermediate Similarity NPD1503 Clinical (unspecified phase)
0.7156 Intermediate Similarity NPD6242 Discontinued
0.7143 Intermediate Similarity NPD5100 Phase 3
0.7143 Intermediate Similarity NPD2380 Approved
0.7143 Intermediate Similarity NPD2381 Approved
0.7143 Intermediate Similarity NPD2382 Approved
0.7128 Intermediate Similarity NPD7418 Discontinued
0.7128 Intermediate Similarity NPD1534 Approved
0.7123 Intermediate Similarity NPD5507 Approved
0.7123 Intermediate Similarity NPD5506 Approved
0.7115 Intermediate Similarity NPD1322 Clinical (unspecified phase)
0.7114 Intermediate Similarity NPD1739 Approved
0.7114 Intermediate Similarity NPD1740 Approved
0.711 Intermediate Similarity NPD1262 Discovery
0.7108 Intermediate Similarity NPD3932 Clinical (unspecified phase)
0.7105 Intermediate Similarity NPD6203 Clinical (unspecified phase)
0.7101 Intermediate Similarity NPD5067 Phase 2
0.7101 Intermediate Similarity NPD5066 Phase 2
0.709 Intermediate Similarity NPD7324 Discontinued
0.7087 Intermediate Similarity NPD2125 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD3943 Clinical (unspecified phase)
0.7085 Intermediate Similarity NPD6449 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD4203 Approved
0.7083 Intermediate Similarity NPD7710 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD4204 Approved
0.7079 Intermediate Similarity NPD6145 Phase 1
0.7075 Intermediate Similarity NPD5930 Phase 3
0.7074 Intermediate Similarity NPD5934 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD5429 Discontinued
0.7073 Intermediate Similarity NPD1392 Approved
0.7073 Intermediate Similarity NPD3930 Clinical (unspecified phase)
0.7067 Intermediate Similarity NPD8358 Approved
0.7067 Intermediate Similarity NPD3330 Phase 1
0.7064 Intermediate Similarity NPD5151 Clinical (unspecified phase)
0.7062 Intermediate Similarity NPD6610 Clinical (unspecified phase)
0.7062 Intermediate Similarity NPD6985 Discontinued
0.7059 Intermediate Similarity NPD5901 Discontinued
0.7053 Intermediate Similarity NPD6375 Clinical (unspecified phase)
0.7042 Intermediate Similarity NPD7726 Phase 1
0.7037 Intermediate Similarity NPD4112 Clinical (unspecified phase)
0.7033 Intermediate Similarity NPD2615 Phase 3
0.7033 Intermediate Similarity NPD2616 Phase 3
0.7031 Intermediate Similarity NPD6595 Phase 3
0.703 Intermediate Similarity NPD5497 Clinical (unspecified phase)
0.7028 Intermediate Similarity NPD7194 Discontinued
0.7021 Intermediate Similarity NPD4184 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD7474 Suspended
0.702 Intermediate Similarity NPD3404 Approved
0.7019 Intermediate Similarity NPD6220 Phase 3
0.7011 Intermediate Similarity NPD1554 Clinical (unspecified phase)
0.701 Intermediate Similarity NPD4044 Discontinued
0.7009 Intermediate Similarity NPD6160 Clinical (unspecified phase)
0.7005 Intermediate Similarity NPD7555 Discontinued
0.7 Intermediate Similarity NPD6492 Phase 2
0.6991 Remote Similarity NPD7603 Discontinued
0.699 Remote Similarity NPD6838 Clinical (unspecified phase)
0.6986 Remote Similarity NPD8093 Discontinued
0.6979 Remote Similarity NPD4076 Approved
0.6979 Remote Similarity NPD4079 Approved
0.6968 Remote Similarity NPD5069 Clinical (unspecified phase)
0.6968 Remote Similarity NPD5021 Discontinued
0.6965 Remote Similarity NPD1218 Approved
0.6965 Remote Similarity NPD1219 Approved
0.6961 Remote Similarity NPD5669 Clinical (unspecified phase)
0.6959 Remote Similarity NPD5596 Phase 2
0.6955 Remote Similarity NPD6494 Phase 2
0.6955 Remote Similarity NPD7558 Phase 2
0.6952 Remote Similarity NPD8094 Discontinued
0.695 Remote Similarity NPD3810 Clinical (unspecified phase)
0.6948 Remote Similarity NPD3763 Approved
0.6948 Remote Similarity NPD3258 Approved
0.6948 Remote Similarity NPD3875 Discontinued
0.6944 Remote Similarity NPD7586 Clinical (unspecified phase)
0.6944 Remote Similarity NPD6976 Clinical (unspecified phase)
0.6935 Remote Similarity NPD3921 Approved
0.6935 Remote Similarity NPD3922 Approved
0.6935 Remote Similarity NPD3924 Approved
0.6935 Remote Similarity NPD3923 Approved
0.6934 Remote Similarity NPD7823 Clinical (unspecified phase)
0.6927 Remote Similarity NPD3506 Approved
0.6927 Remote Similarity NPD3505 Approved
0.6911 Remote Similarity NPD9690 Approved
0.691 Remote Similarity NPD6506 Clinical (unspecified phase)
0.691 Remote Similarity NPD3525 Discontinued
0.6907 Remote Similarity NPD6773 Clinical (unspecified phase)
0.6904 Remote Similarity NPD4948 Discontinued
0.6904 Remote Similarity NPD4951 Discontinued
0.6901 Remote Similarity NPD5632 Approved
0.6901 Remote Similarity NPD3354 Phase 2
0.6895 Remote Similarity NPD7567 Approved
0.6884 Remote Similarity NPD6630 Clinical (unspecified phase)
0.6882 Remote Similarity NPD112 Approved
0.6882 Remote Similarity NPD9705 Discontinued
0.6881 Remote Similarity NPD4845 Discontinued
0.6881 Remote Similarity NPD6978 Phase 2
0.6881 Remote Similarity NPD6977 Clinical (unspecified phase)
0.6881 Remote Similarity NPD2952 Discontinued
0.6875 Remote Similarity NPD4561 Discontinued
0.6875 Remote Similarity NPD7671 Approved
0.6875 Remote Similarity NPD7672 Approved
0.6872 Remote Similarity NPD5488 Discontinued
0.6869 Remote Similarity NPD6965 Clinical (unspecified phase)
0.6868 Remote Similarity NPD3835 Phase 3
0.6868 Remote Similarity NPD3833 Phase 3
0.6863 Remote Similarity NPD4601 Approved
0.6863 Remote Similarity NPD4600 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