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MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC245115

*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
NPT660 Cell Line SW480 Homo sapiens IC50 = 13000.0 nM PMID[553339]

☑ 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 NPC245115 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
0.99 High Similarity NPC35543
0.9706 High Similarity NPC82016
0.9612 High Similarity NPC2682
0.9259 High Similarity NPC123948
0.9252 High Similarity NPC228287
0.9252 High Similarity NPC180508
0.9238 High Similarity NPC94045
0.9238 High Similarity NPC303521
0.9174 High Similarity NPC219070
0.9174 High Similarity NPC470759
0.9174 High Similarity NPC127894
0.9174 High Similarity NPC15860
0.9167 High Similarity NPC53906
0.9083 High Similarity NPC114064
0.9074 High Similarity NPC22610
0.9074 High Similarity NPC276737
0.9065 High Similarity NPC280606
0.9009 High Similarity NPC254625
0.9009 High Similarity NPC475961
0.9 High Similarity NPC69261
0.9 High Similarity NPC33270
0.9 High Similarity NPC474933
0.8972 High Similarity NPC296920
0.8972 High Similarity NPC90520
0.8909 High Similarity NPC150624
0.8909 High Similarity NPC141090
0.8909 High Similarity NPC203113
0.8857 High Similarity NPC164576
0.885 High Similarity NPC472596
0.885 High Similarity NPC166759
0.8839 High Similarity NPC184302
0.8818 High Similarity NPC167934
0.8818 High Similarity NPC808
0.8796 High Similarity NPC255068
0.8796 High Similarity NPC203924
0.8772 High Similarity NPC476633
0.8772 High Similarity NPC477886
0.8772 High Similarity NPC75713
0.8761 High Similarity NPC474565
0.875 High Similarity NPC190514
0.8704 High Similarity NPC168657
0.8696 High Similarity NPC77789
0.8696 High Similarity NPC71579
0.8696 High Similarity NPC261661
0.8696 High Similarity NPC18128
0.8696 High Similarity NPC473411
0.8696 High Similarity NPC262253
0.8684 High Similarity NPC102639
0.8673 High Similarity NPC15805
0.8673 High Similarity NPC226629
0.8661 High Similarity NPC221549
0.8661 High Similarity NPC195466
0.8661 High Similarity NPC244816
0.8661 High Similarity NPC50521
0.8649 High Similarity NPC464
0.8649 High Similarity NPC185541
0.8636 High Similarity NPC204120
0.8621 High Similarity NPC282496
0.8621 High Similarity NPC95168
0.8621 High Similarity NPC233526
0.8621 High Similarity NPC136319
0.8611 High Similarity NPC165386
0.8571 High Similarity NPC229147
0.8571 High Similarity NPC54507
0.8571 High Similarity NPC85292
0.8509 High Similarity NPC172253
0.8509 High Similarity NPC59561
0.8496 Intermediate Similarity NPC471503
0.8496 Intermediate Similarity NPC471498
0.8475 Intermediate Similarity NPC233410
0.8475 Intermediate Similarity NPC82483
0.8475 Intermediate Similarity NPC105925
0.8475 Intermediate Similarity NPC251855
0.8475 Intermediate Similarity NPC117214
0.8475 Intermediate Similarity NPC116907
0.8475 Intermediate Similarity NPC203133
0.8475 Intermediate Similarity NPC193544
0.8475 Intermediate Similarity NPC298757
0.8475 Intermediate Similarity NPC265483
0.8475 Intermediate Similarity NPC221077
0.8475 Intermediate Similarity NPC17943
0.8475 Intermediate Similarity NPC113495
0.8475 Intermediate Similarity NPC299584
0.8475 Intermediate Similarity NPC208950
0.8475 Intermediate Similarity NPC57490
0.8475 Intermediate Similarity NPC475169
0.8475 Intermediate Similarity NPC472093
0.8435 Intermediate Similarity NPC471504
0.8435 Intermediate Similarity NPC473290
0.8435 Intermediate Similarity NPC247364
0.8435 Intermediate Similarity NPC232084
0.8435 Intermediate Similarity NPC10932
0.8435 Intermediate Similarity NPC61516
0.8421 Intermediate Similarity NPC131118
0.8421 Intermediate Similarity NPC474612
0.8403 Intermediate Similarity NPC28730
0.8403 Intermediate Similarity NPC50683
0.8403 Intermediate Similarity NPC44748
0.8403 Intermediate Similarity NPC18924
0.8403 Intermediate Similarity NPC112571
0.8403 Intermediate Similarity NPC244364
0.8403 Intermediate Similarity NPC78974
0.8403 Intermediate Similarity NPC214406
0.8403 Intermediate Similarity NPC223136
0.8403 Intermediate Similarity NPC285725
0.8403 Intermediate Similarity NPC103823
0.84 Intermediate Similarity NPC302546
0.839 Intermediate Similarity NPC140521
0.839 Intermediate Similarity NPC270030
0.8365 Intermediate Similarity NPC470161
0.8364 Intermediate Similarity NPC106141
0.8362 Intermediate Similarity NPC199023
0.8348 Intermediate Similarity NPC85895
0.8348 Intermediate Similarity NPC308217
0.8348 Intermediate Similarity NPC137294
0.8333 Intermediate Similarity NPC474119
0.8333 Intermediate Similarity NPC74817
0.8333 Intermediate Similarity NPC304208
0.8333 Intermediate Similarity NPC82679
0.8333 Intermediate Similarity NPC124452
0.8333 Intermediate Similarity NPC169474
0.8333 Intermediate Similarity NPC473221
0.8333 Intermediate Similarity NPC159968
0.8333 Intermediate Similarity NPC210355
0.8333 Intermediate Similarity NPC52464
0.8333 Intermediate Similarity NPC246620
0.8333 Intermediate Similarity NPC236791
0.8333 Intermediate Similarity NPC242032
0.8333 Intermediate Similarity NPC127587
0.8333 Intermediate Similarity NPC324112
0.8333 Intermediate Similarity NPC282000
0.8333 Intermediate Similarity NPC236760
0.8333 Intermediate Similarity NPC293054
0.8333 Intermediate Similarity NPC194841
0.8319 Intermediate Similarity NPC234400
0.8319 Intermediate Similarity NPC249836
0.8319 Intermediate Similarity NPC60885
0.8319 Intermediate Similarity NPC105031
0.8318 Intermediate Similarity NPC474603
0.8318 Intermediate Similarity NPC12987
0.8305 Intermediate Similarity NPC474160
0.8305 Intermediate Similarity NPC197757
0.8305 Intermediate Similarity NPC84086
0.8305 Intermediate Similarity NPC121115
0.8305 Intermediate Similarity NPC228922
0.83 Intermediate Similarity NPC47422
0.8291 Intermediate Similarity NPC212965
0.8276 Intermediate Similarity NPC222175
0.8264 Intermediate Similarity NPC474651
0.8264 Intermediate Similarity NPC98631
0.8264 Intermediate Similarity NPC474623
0.8264 Intermediate Similarity NPC210674
0.8264 Intermediate Similarity NPC186843
0.8264 Intermediate Similarity NPC82862
0.8264 Intermediate Similarity NPC206615
0.8264 Intermediate Similarity NPC470213
0.8264 Intermediate Similarity NPC222127
0.8264 Intermediate Similarity NPC31707
0.8264 Intermediate Similarity NPC266691
0.8261 Intermediate Similarity NPC63083
0.825 Intermediate Similarity NPC76451
0.825 Intermediate Similarity NPC88297
0.825 Intermediate Similarity NPC82299
0.825 Intermediate Similarity NPC9891
0.825 Intermediate Similarity NPC186845
0.825 Intermediate Similarity NPC223953
0.825 Intermediate Similarity NPC170485
0.8235 Intermediate Similarity NPC294156
0.8235 Intermediate Similarity NPC256015
0.8235 Intermediate Similarity NPC78446
0.822 Intermediate Similarity NPC41562
0.822 Intermediate Similarity NPC288238
0.822 Intermediate Similarity NPC120638
0.8205 Intermediate Similarity NPC218753
0.8198 Intermediate Similarity NPC475852
0.8197 Intermediate Similarity NPC228769
0.8197 Intermediate Similarity NPC190629
0.8197 Intermediate Similarity NPC170844
0.8197 Intermediate Similarity NPC285339
0.8197 Intermediate Similarity NPC3439
0.8197 Intermediate Similarity NPC471519
0.8197 Intermediate Similarity NPC226788
0.8197 Intermediate Similarity NPC474227
0.8197 Intermediate Similarity NPC58164
0.8197 Intermediate Similarity NPC469951
0.8197 Intermediate Similarity NPC218856
0.8197 Intermediate Similarity NPC202582
0.8197 Intermediate Similarity NPC470258
0.8197 Intermediate Similarity NPC210623
0.8197 Intermediate Similarity NPC476968
0.8197 Intermediate Similarity NPC273295
0.8197 Intermediate Similarity NPC470633
0.8197 Intermediate Similarity NPC222004
0.8197 Intermediate Similarity NPC10225
0.8197 Intermediate Similarity NPC471518
0.8197 Intermediate Similarity NPC469963
0.819 Intermediate Similarity NPC291789
0.8182 Intermediate Similarity NPC471986
0.8182 Intermediate Similarity NPC202904
0.8182 Intermediate Similarity NPC8050

  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 NPC245115 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
0.8696 High Similarity NPD2981 Phase 2
0.8621 High Similarity NPD2982 Phase 2
0.8621 High Similarity NPD2983 Phase 2
0.8333 Intermediate Similarity NPD3018 Phase 2
0.8197 Intermediate Similarity NPD3027 Phase 3
0.8142 Intermediate Similarity NPD5283 Phase 1
0.8037 Intermediate Similarity NPD1242 Phase 1
0.7967 Intermediate Similarity NPD4908 Phase 1
0.7949 Intermediate Similarity NPD1548 Phase 1
0.7903 Intermediate Similarity NPD4625 Phase 3
0.7863 Intermediate Similarity NPD5536 Phase 2
0.7851 Intermediate Similarity NPD4749 Approved
0.784 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7833 Intermediate Similarity NPD1610 Phase 2
0.7805 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7788 Intermediate Similarity NPD5451 Approved
0.7698 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD3539 Phase 1
0.768 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7634 Intermediate Similarity NPD3540 Phase 1
0.76 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7586 Intermediate Similarity NPD5535 Approved
0.7583 Intermediate Similarity NPD5585 Approved
0.7578 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7578 Intermediate Similarity NPD1613 Approved
0.7559 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7522 Intermediate Similarity NPD968 Approved
0.7522 Intermediate Similarity NPD3134 Approved
0.7521 Intermediate Similarity NPD17 Approved
0.7478 Intermediate Similarity NPD4750 Phase 3
0.7456 Intermediate Similarity NPD1358 Approved
0.7438 Intermediate Similarity NPD1651 Approved
0.7419 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7407 Intermediate Similarity NPD5307 Clinical (unspecified phase)
0.7398 Intermediate Similarity NPD3705 Approved
0.7398 Intermediate Similarity NPD422 Phase 1
0.7395 Intermediate Similarity NPD709 Approved
0.7395 Intermediate Similarity NPD6671 Approved
0.7391 Intermediate Similarity NPD2684 Approved
0.7377 Intermediate Similarity NPD2423 Clinical (unspecified phase)
0.7377 Intermediate Similarity NPD2107 Clinical (unspecified phase)
0.736 Intermediate Similarity NPD2922 Phase 1
0.7353 Intermediate Similarity NPD7124 Phase 2
0.735 Intermediate Similarity NPD228 Approved
0.7339 Intermediate Similarity NPD1608 Approved
0.7333 Intermediate Similarity NPD3892 Phase 2
0.7323 Intermediate Similarity NPD2861 Phase 2
0.7321 Intermediate Similarity NPD846 Approved
0.7321 Intermediate Similarity NPD940 Approved
0.7304 Intermediate Similarity NPD290 Approved
0.7299 Intermediate Similarity NPD4357 Discontinued
0.7293 Intermediate Similarity NPD2796 Approved
0.7288 Intermediate Similarity NPD7843 Approved
0.728 Intermediate Similarity NPD4359 Approved
0.7258 Intermediate Similarity NPD1091 Approved
0.725 Intermediate Similarity NPD6387 Discontinued
0.725 Intermediate Similarity NPD7157 Approved
0.725 Intermediate Similarity NPD2557 Approved
0.7248 Intermediate Similarity NPD2933 Approved
0.7248 Intermediate Similarity NPD2934 Approved
0.7236 Intermediate Similarity NPD1778 Approved
0.7213 Intermediate Similarity NPD1182 Approved
0.72 Intermediate Similarity NPD2230 Approved
0.72 Intermediate Similarity NPD2232 Approved
0.72 Intermediate Similarity NPD2233 Approved
0.719 Intermediate Similarity NPD3596 Phase 2
0.7182 Intermediate Similarity NPD2859 Approved
0.7182 Intermediate Similarity NPD2860 Approved
0.7177 Intermediate Similarity NPD3847 Discontinued
0.7177 Intermediate Similarity NPD3496 Discontinued
0.7176 Intermediate Similarity NPD2238 Phase 2
0.7176 Intermediate Similarity NPD1240 Approved
0.7164 Intermediate Similarity NPD6099 Approved
0.7164 Intermediate Similarity NPD6100 Approved
0.7154 Intermediate Similarity NPD5691 Approved
0.7154 Intermediate Similarity NPD3444 Approved
0.7154 Intermediate Similarity NPD3443 Approved
0.7154 Intermediate Similarity NPD3445 Approved
0.7143 Intermediate Similarity NPD5327 Phase 3
0.7143 Intermediate Similarity NPD1669 Approved
0.7143 Intermediate Similarity NPD3020 Approved
0.7143 Intermediate Similarity NPD6111 Discontinued
0.7143 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7132 Intermediate Similarity NPD1008 Clinical (unspecified phase)
0.712 Intermediate Similarity NPD1611 Approved
0.712 Intermediate Similarity NPD1281 Approved
0.7109 Intermediate Similarity NPD7905 Discontinued
0.7109 Intermediate Similarity NPD6584 Phase 3
0.7097 Intermediate Similarity NPD4626 Approved
0.7097 Intermediate Similarity NPD2667 Approved
0.7097 Intermediate Similarity NPD2668 Approved
0.709 Intermediate Similarity NPD1510 Phase 2
0.709 Intermediate Similarity NPD3748 Approved
0.7087 Intermediate Similarity NPD3225 Approved
0.708 Intermediate Similarity NPD7466 Approved
0.708 Intermediate Similarity NPD3028 Approved
0.7073 Intermediate Similarity NPD6581 Approved
0.7073 Intermediate Similarity NPD6580 Approved
0.7068 Intermediate Similarity NPD1607 Approved
0.7063 Intermediate Similarity NPD2235 Phase 2
0.7063 Intermediate Similarity NPD2231 Phase 2
0.7059 Intermediate Similarity NPD1137 Approved
0.7059 Intermediate Similarity NPD1139 Approved
0.705 Intermediate Similarity NPD5297 Approved
0.7037 Intermediate Similarity NPD1551 Phase 2
0.7034 Intermediate Similarity NPD3022 Approved
0.7034 Intermediate Similarity NPD3021 Approved
0.7023 Intermediate Similarity NPD5110 Phase 2
0.7023 Intermediate Similarity NPD5109 Approved
0.7023 Intermediate Similarity NPD5111 Phase 2
0.7016 Intermediate Similarity NPD2595 Approved
0.7016 Intermediate Similarity NPD6830 Clinical (unspecified phase)
0.7016 Intermediate Similarity NPD6382 Discontinued
0.7016 Intermediate Similarity NPD2594 Approved
0.7016 Intermediate Similarity NPD3049 Approved
0.7016 Intermediate Similarity NPD1357 Approved
0.7015 Intermediate Similarity NPD2200 Suspended
0.7007 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD821 Approved
0.7 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD1138 Approved
0.7 Intermediate Similarity NPD6832 Phase 2
0.7 Intermediate Similarity NPD7447 Phase 1
0.7 Intermediate Similarity NPD5752 Clinical (unspecified phase)
0.6993 Remote Similarity NPD4678 Approved
0.6993 Remote Similarity NPD4675 Approved
0.6992 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6992 Remote Similarity NPD1408 Clinical (unspecified phase)
0.6983 Remote Similarity NPD9697 Approved
0.6977 Remote Similarity NPD4624 Approved
0.696 Remote Similarity NPD6516 Phase 2
0.696 Remote Similarity NPD2554 Approved
0.696 Remote Similarity NPD5846 Approved
0.696 Remote Similarity NPD2556 Approved
0.6957 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6953 Remote Similarity NPD8651 Approved
0.6953 Remote Similarity NPD1283 Approved
0.695 Remote Similarity NPD1940 Clinical (unspecified phase)
0.6947 Remote Similarity NPD7095 Approved
0.6944 Remote Similarity NPD9295 Approved
0.6942 Remote Similarity NPD1241 Discontinued
0.694 Remote Similarity NPD1772 Clinical (unspecified phase)
0.6935 Remote Similarity NPD7534 Approved
0.6935 Remote Similarity NPD2486 Discontinued
0.6935 Remote Similarity NPD7533 Approved
0.6934 Remote Similarity NPD970 Clinical (unspecified phase)
0.6929 Remote Similarity NPD7213 Phase 3
0.6929 Remote Similarity NPD6799 Approved
0.6929 Remote Similarity NPD3972 Approved
0.6929 Remote Similarity NPD7212 Phase 2
0.6929 Remote Similarity NPD1840 Phase 2
0.6929 Remote Similarity NPD1244 Clinical (unspecified phase)
0.6923 Remote Similarity NPD4005 Discontinued
0.6923 Remote Similarity NPD7261 Clinical (unspecified phase)
0.6923 Remote Similarity NPD2407 Clinical (unspecified phase)
0.6923 Remote Similarity NPD6055 Clinical (unspecified phase)
0.6917 Remote Similarity NPD2979 Phase 3
0.6917 Remote Similarity NPD4060 Phase 1
0.6912 Remote Similarity NPD2935 Discontinued
0.6906 Remote Similarity NPD2219 Phase 1
0.6899 Remote Similarity NPD2797 Approved
0.6899 Remote Similarity NPD3267 Approved
0.6899 Remote Similarity NPD3266 Approved
0.6899 Remote Similarity NPD3568 Approved
0.6899 Remote Similarity NPD3567 Approved
0.6894 Remote Similarity NPD1296 Phase 2
0.6894 Remote Similarity NPD5718 Phase 2
0.6889 Remote Similarity NPD4536 Approved
0.6889 Remote Similarity NPD4537 Clinical (unspecified phase)
0.6889 Remote Similarity NPD4538 Approved
0.6875 Remote Similarity NPD6582 Phase 2
0.6875 Remote Similarity NPD6583 Phase 3
0.6875 Remote Similarity NPD844 Approved
0.687 Remote Similarity NPD3537 Clinical (unspecified phase)
0.6866 Remote Similarity NPD5123 Clinical (unspecified phase)
0.6866 Remote Similarity NPD5124 Phase 1
0.6861 Remote Similarity NPD1552 Clinical (unspecified phase)
0.6861 Remote Similarity NPD1550 Clinical (unspecified phase)
0.6849 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6849 Remote Similarity NPD2801 Approved
0.6849 Remote Similarity NPD7819 Suspended
0.6842 Remote Similarity NPD4870 Approved
0.6838 Remote Similarity NPD7033 Discontinued
0.6838 Remote Similarity NPD4108 Discontinued
0.6835 Remote Similarity NPD3750 Approved
0.6835 Remote Similarity NPD1878 Clinical (unspecified phase)
0.6822 Remote Similarity NPD7258 Clinical (unspecified phase)
0.6822 Remote Similarity NPD6696 Suspended
0.6822 Remote Similarity NPD1876 Approved
0.6818 Remote Similarity NPD9365 Approved
0.6815 Remote Similarity NPD4097 Suspended
0.6812 Remote Similarity NPD1549 Phase 2
0.6809 Remote Similarity NPD1511 Approved
0.6803 Remote Similarity NPD3817 Phase 2
0.68 Remote Similarity NPD1894 Discontinued
0.6791 Remote Similarity NPD1558 Phase 1
0.6788 Remote Similarity NPD2438 Suspended
0.6781 Remote Similarity NPD37 Approved
0.6781 Remote Similarity NPD1934 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