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: NPC73280

*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
NPT484 Individual Protein Luciferin 4-monooxygenase Photinus pyralis Potency = 19952.6 nM PMID[571483]
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency = 12589.3 nM PMID[571483]
NPT60 Individual Protein Lysosomal alpha-glucosidase Homo sapiens Potency = 11220.2 nM PMID[571483]
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency n.a. 70794.6 nM PMID[571483]
NPT64 Individual Protein ATPase family AAA domain-containing protein 5 Homo sapiens Potency n.a. 9200.0 nM PMID[571483]
NPT154 Individual Protein Mothers against decapentaplegic homolog 3 Homo sapiens Potency n.a. 22387.2 nM PMID[571483]
NPT484 Individual Protein Luciferin 4-monooxygenase Photinus pyralis Potency n.a. 23934.1 nM PMID[571483]
NPT159 Individual Protein Aberrant vpr protein Human immunodeficiency virus 1 Potency n.a. 31622.8 nM PMID[571483]
NPT610 Others Molecular identity unknown Activity = 94.4 % PMID[571482]
NPT27 Others Unspecified Activity = -8.3 % PMID[571482]
NPT2 Others Unspecified Potency n.a. 3548.1 nM PMID[571483]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 13115.4 nM PMID[571483]
NPT2 Others Unspecified Potency n.a. 11220.2 nM PMID[571483]

☑ 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 NPC73280 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
0.8155 Intermediate Similarity NPC299582
0.7602 Intermediate Similarity NPC301163
0.7513 Intermediate Similarity NPC241263
0.7462 Intermediate Similarity NPC268223
0.7419 Intermediate Similarity NPC1820
0.7418 Intermediate Similarity NPC314659
0.7398 Intermediate Similarity NPC474366
0.7391 Intermediate Similarity NPC266425
0.7368 Intermediate Similarity NPC100863
0.7363 Intermediate Similarity NPC472163
0.7363 Intermediate Similarity NPC28368
0.7363 Intermediate Similarity NPC197335
0.7314 Intermediate Similarity NPC257763
0.7313 Intermediate Similarity NPC134702
0.7288 Intermediate Similarity NPC471652
0.725 Intermediate Similarity NPC148391
0.7245 Intermediate Similarity NPC212123
0.7216 Intermediate Similarity NPC288759
0.7213 Intermediate Similarity NPC283810
0.7211 Intermediate Similarity NPC230313
0.7211 Intermediate Similarity NPC243626
0.7206 Intermediate Similarity NPC118189
0.7204 Intermediate Similarity NPC262725
0.7204 Intermediate Similarity NPC87391
0.72 Intermediate Similarity NPC114468
0.7198 Intermediate Similarity NPC9475
0.7196 Intermediate Similarity NPC114039
0.7196 Intermediate Similarity NPC206109
0.7194 Intermediate Similarity NPC477161
0.7188 Intermediate Similarity NPC234933
0.7186 Intermediate Similarity NPC218303
0.7179 Intermediate Similarity NPC41216
0.7164 Intermediate Similarity NPC176113
0.7164 Intermediate Similarity NPC2905
0.7159 Intermediate Similarity NPC93653
0.7158 Intermediate Similarity NPC474815
0.7158 Intermediate Similarity NPC287152
0.7157 Intermediate Similarity NPC222561
0.7157 Intermediate Similarity NPC157983
0.7157 Intermediate Similarity NPC118154
0.7143 Intermediate Similarity NPC301292
0.7143 Intermediate Similarity NPC313112
0.7122 Intermediate Similarity NPC76478
0.7122 Intermediate Similarity NPC7560
0.7114 Intermediate Similarity NPC30749
0.7098 Intermediate Similarity NPC71124
0.7068 Intermediate Similarity NPC254957
0.7065 Intermediate Similarity NPC470481
0.7065 Intermediate Similarity NPC470482
0.7059 Intermediate Similarity NPC87560
0.7059 Intermediate Similarity NPC195120
0.7056 Intermediate Similarity NPC268077
0.7056 Intermediate Similarity NPC473422
0.7053 Intermediate Similarity NPC22476
0.7049 Intermediate Similarity NPC473432
0.7041 Intermediate Similarity NPC308197
0.7027 Intermediate Similarity NPC98416
0.7027 Intermediate Similarity NPC5167
0.7024 Intermediate Similarity NPC208084
0.7019 Intermediate Similarity NPC122886
0.7005 Intermediate Similarity NPC207971
0.7 Intermediate Similarity NPC477160
0.6994 Remote Similarity NPC144691
0.698 Remote Similarity NPC305542
0.6979 Remote Similarity NPC471825
0.6976 Remote Similarity NPC77777
0.6976 Remote Similarity NPC182853
0.6974 Remote Similarity NPC5374
0.6968 Remote Similarity NPC473007
0.6954 Remote Similarity NPC15987
0.6952 Remote Similarity NPC13249
0.6935 Remote Similarity NPC85613
0.6927 Remote Similarity NPC473004
0.6923 Remote Similarity NPC251071
0.6912 Remote Similarity NPC298449
0.6911 Remote Similarity NPC473008
0.6911 Remote Similarity NPC474059
0.6905 Remote Similarity NPC285254
0.69 Remote Similarity NPC4687
0.69 Remote Similarity NPC198160
0.69 Remote Similarity NPC249583
0.6898 Remote Similarity NPC270301
0.6884 Remote Similarity NPC87714
0.6845 Remote Similarity NPC70092
0.6842 Remote Similarity NPC144452
0.6839 Remote Similarity NPC242000
0.6837 Remote Similarity NPC112937
0.6826 Remote Similarity NPC173295
0.6823 Remote Similarity NPC473569
0.6821 Remote Similarity NPC170333
0.6816 Remote Similarity NPC308943
0.6814 Remote Similarity NPC116178
0.6809 Remote Similarity NPC288305
0.6805 Remote Similarity NPC476475
0.68 Remote Similarity NPC163829
0.6796 Remote Similarity NPC204867
0.6789 Remote Similarity NPC235194
0.6782 Remote Similarity NPC90185
0.678 Remote Similarity NPC39500
0.678 Remote Similarity NPC321166
0.678 Remote Similarity NPC217903
0.6777 Remote Similarity NPC179287
0.6776 Remote Similarity NPC474688
0.6766 Remote Similarity NPC158551
0.6765 Remote Similarity NPC295479
0.6765 Remote Similarity NPC87413
0.6765 Remote Similarity NPC242933
0.6765 Remote Similarity NPC220241
0.6763 Remote Similarity NPC169402
0.6761 Remote Similarity NPC66777
0.6761 Remote Similarity NPC274640
0.6761 Remote Similarity NPC194740
0.6755 Remote Similarity NPC298320
0.675 Remote Similarity NPC473460
0.6746 Remote Similarity NPC225279
0.6739 Remote Similarity NPC471778
0.6738 Remote Similarity NPC315631
0.6732 Remote Similarity NPC310211
0.6732 Remote Similarity NPC308137
0.6724 Remote Similarity NPC146370
0.6716 Remote Similarity NPC25961
0.6716 Remote Similarity NPC475147
0.6706 Remote Similarity NPC319645
0.6706 Remote Similarity NPC238412
0.6703 Remote Similarity NPC471648
0.67 Remote Similarity NPC207873
0.67 Remote Similarity NPC100573
0.6683 Remote Similarity NPC195787
0.6683 Remote Similarity NPC187501
0.6683 Remote Similarity NPC146418
0.6683 Remote Similarity NPC246140
0.6667 Remote Similarity NPC150239
0.6667 Remote Similarity NPC153631
0.6667 Remote Similarity NPC314252
0.6667 Remote Similarity NPC116238
0.6651 Remote Similarity NPC184408
0.665 Remote Similarity NPC478075
0.6649 Remote Similarity NPC45389
0.6646 Remote Similarity NPC250476
0.6635 Remote Similarity NPC198503
0.6634 Remote Similarity NPC133156
0.6634 Remote Similarity NPC14339
0.6632 Remote Similarity NPC121400
0.662 Remote Similarity NPC115588
0.6615 Remote Similarity NPC203628
0.661 Remote Similarity NPC214239
0.6606 Remote Similarity NPC475844
0.6605 Remote Similarity NPC471762
0.6604 Remote Similarity NPC469954
0.6604 Remote Similarity NPC148124
0.6603 Remote Similarity NPC313327
0.6603 Remote Similarity NPC195636
0.6603 Remote Similarity NPC126556
0.6602 Remote Similarity NPC471532
0.66 Remote Similarity NPC67904
0.6599 Remote Similarity NPC198401
0.6592 Remote Similarity NPC119669
0.6588 Remote Similarity NPC174760
0.6588 Remote Similarity NPC138365
0.6587 Remote Similarity NPC189661
0.6587 Remote Similarity NPC55470
0.6585 Remote Similarity NPC475133
0.6582 Remote Similarity NPC204970
0.6581 Remote Similarity NPC226914
0.6578 Remote Similarity NPC307640
0.6575 Remote Similarity NPC154922
0.6571 Remote Similarity NPC247803
0.6571 Remote Similarity NPC303658
0.6571 Remote Similarity NPC46561
0.657 Remote Similarity NPC160747
0.6569 Remote Similarity NPC257266
0.6568 Remote Similarity NPC132308
0.6567 Remote Similarity NPC111492
0.6566 Remote Similarity NPC122235
0.6564 Remote Similarity NPC174629
0.6557 Remote Similarity NPC99724
0.6557 Remote Similarity NPC329830
0.6541 Remote Similarity NPC314861
0.654 Remote Similarity NPC288987
0.6537 Remote Similarity NPC257728
0.6537 Remote Similarity NPC39679
0.6534 Remote Similarity NPC9373
0.6529 Remote Similarity NPC29650
0.6528 Remote Similarity NPC49184
0.6524 Remote Similarity NPC226794
0.6524 Remote Similarity NPC474814
0.6524 Remote Similarity NPC112336
0.6524 Remote Similarity NPC471604
0.6522 Remote Similarity NPC139506
0.6522 Remote Similarity NPC292143
0.6519 Remote Similarity NPC470708
0.6509 Remote Similarity NPC476069
0.6508 Remote Similarity NPC8467
0.6506 Remote Similarity NPC218323
0.6505 Remote Similarity NPC470971
0.6505 Remote Similarity NPC153365
0.6497 Remote Similarity NPC315829
0.6495 Remote Similarity NPC116007
0.6492 Remote Similarity NPC222524
0.6491 Remote Similarity NPC196708

  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 NPC73280 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
0.8333 Intermediate Similarity NPD5183 Approved
0.8333 Intermediate Similarity NPD5186 Approved
0.8251 Intermediate Similarity NPD6795 Clinical (unspecified phase)
0.7914 Intermediate Similarity NPD7597 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD5102 Clinical (unspecified phase)
0.7727 Intermediate Similarity NPD5603 Clinical (unspecified phase)
0.7622 Intermediate Similarity NPD4539 Phase 1
0.7598 Intermediate Similarity NPD6654 Clinical (unspecified phase)
0.7592 Intermediate Similarity NPD6644 Discontinued
0.7543 Intermediate Similarity NPD2247 Approved
0.7543 Intermediate Similarity NPD2249 Approved
0.754 Intermediate Similarity NPD3964 Approved
0.75 Intermediate Similarity NPD6608 Clinical (unspecified phase)
0.746 Intermediate Similarity NPD5071 Phase 2
0.7443 Intermediate Similarity NPD2680 Approved
0.7443 Intermediate Similarity NPD2681 Approved
0.7371 Intermediate Similarity NPD6533 Clinical (unspecified phase)
0.7351 Intermediate Similarity NPD4515 Suspended
0.7351 Intermediate Similarity NPD4084 Clinical (unspecified phase)
0.7318 Intermediate Similarity NPD2248 Approved
0.7318 Intermediate Similarity NPD2246 Approved
0.7308 Intermediate Similarity NPD6293 Clinical (unspecified phase)
0.7303 Intermediate Similarity NPD5847 Phase 1
0.7292 Intermediate Similarity NPD7255 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD5896 Clinical (unspecified phase)
0.7267 Intermediate Similarity NPD3229 Phase 2
0.7264 Intermediate Similarity NPD6719 Approved
0.7231 Intermediate Similarity NPD4467 Phase 2
0.7231 Intermediate Similarity NPD4465 Phase 2
0.7228 Intermediate Similarity NPD1909 Discontinued
0.7216 Intermediate Similarity NPD7316 Discontinued
0.72 Intermediate Similarity NPD5294 Clinical (unspecified phase)
0.7174 Intermediate Similarity NPD5192 Clinical (unspecified phase)
0.7165 Intermediate Similarity NPD6321 Discontinued
0.7152 Intermediate Similarity NPD743 Approved
0.7151 Intermediate Similarity NPD6021 Clinical (unspecified phase)
0.7127 Intermediate Similarity NPD3451 Clinical (unspecified phase)
0.7121 Intermediate Similarity NPD2514 Approved
0.7113 Intermediate Similarity NPD2339 Phase 3
0.7108 Intermediate Similarity NPD2899 Discontinued
0.7104 Intermediate Similarity NPD3793 Phase 3
0.7093 Intermediate Similarity NPD9509 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD4598 Approved
0.7083 Intermediate Similarity NPD4597 Approved
0.7081 Intermediate Similarity NPD5637 Discontinued
0.7076 Intermediate Similarity NPD1801 Approved
0.7076 Intermediate Similarity NPD1802 Approved
0.7073 Intermediate Similarity NPD7858 Clinical (unspecified phase)
0.7056 Intermediate Similarity NPD6457 Approved
0.7049 Intermediate Similarity NPD4354 Approved
0.7049 Intermediate Similarity NPD6645 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD5620 Clinical (unspecified phase)
0.7033 Intermediate Similarity NPD3899 Clinical (unspecified phase)
0.7029 Intermediate Similarity NPD3684 Discontinued
0.7027 Intermediate Similarity NPD6211 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD5445 Approved
0.7011 Intermediate Similarity NPD814 Clinical (unspecified phase)
0.7011 Intermediate Similarity NPD5334 Clinical (unspecified phase)
0.701 Intermediate Similarity NPD3949 Clinical (unspecified phase)
0.7005 Intermediate Similarity NPD7064 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD5928 Phase 1
0.7 Intermediate Similarity NPD1559 Discontinued
0.6994 Remote Similarity NPD2737 Clinical (unspecified phase)
0.699 Remote Similarity NPD6238 Discontinued
0.6983 Remote Similarity NPD955 Approved
0.6983 Remote Similarity NPD1309 Phase 2
0.6983 Remote Similarity NPD1307 Phase 2
0.6954 Remote Similarity NPD7071 Clinical (unspecified phase)
0.6954 Remote Similarity NPD1670 Discontinued
0.695 Remote Similarity NPD5950 Discontinued
0.6936 Remote Similarity NPD4161 Discontinued
0.6936 Remote Similarity NPD7528 Approved
0.6923 Remote Similarity NPD7752 Approved
0.6923 Remote Similarity NPD7753 Approved
0.6907 Remote Similarity NPD7880 Clinical (unspecified phase)
0.6895 Remote Similarity NPD3863 Clinical (unspecified phase)
0.6878 Remote Similarity NPD8149 Discontinued
0.6868 Remote Similarity NPD2821 Approved
0.6862 Remote Similarity NPD1891 Discontinued
0.6854 Remote Similarity NPD1505 Phase 2
0.6848 Remote Similarity NPD5858 Discontinued
0.6839 Remote Similarity NPD3479 Discontinued
0.6829 Remote Similarity NPD5417 Clinical (unspecified phase)
0.6828 Remote Similarity NPD3965 Phase 1
0.6828 Remote Similarity NPD5521 Clinical (unspecified phase)
0.6818 Remote Similarity NPD7566 Clinical (unspecified phase)
0.6816 Remote Similarity NPD2434 Approved
0.6812 Remote Similarity NPD5632 Approved
0.681 Remote Similarity NPD5566 Clinical (unspecified phase)
0.6805 Remote Similarity NPD822 Approved
0.6798 Remote Similarity NPD4205 Phase 3
0.6798 Remote Similarity NPD4201 Clinical (unspecified phase)
0.6791 Remote Similarity NPD3370 Clinical (unspecified phase)
0.6791 Remote Similarity NPD5900 Clinical (unspecified phase)
0.6791 Remote Similarity NPD7479 Phase 2
0.6789 Remote Similarity NPD4586 Phase 3
0.6786 Remote Similarity NPD4605 Approved
0.6786 Remote Similarity NPD4604 Approved
0.678 Remote Similarity NPD789 Phase 2
0.6779 Remote Similarity NPD5496 Approved
0.6778 Remote Similarity NPD3560 Approved
0.6778 Remote Similarity NPD3557 Approved
0.6778 Remote Similarity NPD3559 Clinical (unspecified phase)
0.6778 Remote Similarity NPD3556 Approved
0.6778 Remote Similarity NPD1012 Discontinued
0.6778 Remote Similarity NPD3558 Approved
0.6776 Remote Similarity NPD7126 Discontinued
0.6774 Remote Similarity NPD4498 Clinical (unspecified phase)
0.6771 Remote Similarity NPD1276 Clinical (unspecified phase)
0.6771 Remote Similarity NPD1898 Discontinued
0.6766 Remote Similarity NPD7174 Clinical (unspecified phase)
0.6758 Remote Similarity NPD1168 Approved
0.6746 Remote Similarity NPD2670 Approved
0.6746 Remote Similarity NPD3437 Discontinued
0.6736 Remote Similarity NPD5113 Approved
0.6736 Remote Similarity NPD5112 Approved
0.6736 Remote Similarity NPD5114 Approved
0.6729 Remote Similarity NPD4981 Phase 2
0.6722 Remote Similarity NPD6060 Clinical (unspecified phase)
0.6722 Remote Similarity NPD2842 Clinical (unspecified phase)
0.6719 Remote Similarity NPD4587 Phase 3
0.6717 Remote Similarity NPD5547 Clinical (unspecified phase)
0.6717 Remote Similarity NPD3297 Approved
0.6716 Remote Similarity NPD4997 Clinical (unspecified phase)
0.6716 Remote Similarity NPD5860 Discontinued
0.6715 Remote Similarity NPD6744 Clinical (unspecified phase)
0.6707 Remote Similarity NPD848 Approved
0.6707 Remote Similarity NPD850 Approved
0.6707 Remote Similarity NPD849 Approved
0.6706 Remote Similarity NPD1110 Approved
0.6706 Remote Similarity NPD3170 Approved
0.6706 Remote Similarity NPD1109 Approved
0.6704 Remote Similarity NPD2366 Approved
0.6704 Remote Similarity NPD2836 Approved
0.6703 Remote Similarity NPD4083 Discontinued
0.6701 Remote Similarity NPD5994 Discontinued
0.6701 Remote Similarity NPD6621 Clinical (unspecified phase)
0.67 Remote Similarity NPD4082 Approved
0.67 Remote Similarity NPD7627 Approved
0.67 Remote Similarity NPD7467 Discontinued
0.67 Remote Similarity NPD7626 Approved
0.6699 Remote Similarity NPD3945 Discontinued
0.6698 Remote Similarity NPD7545 Clinical (unspecified phase)
0.6685 Remote Similarity NPD824 Approved
0.6685 Remote Similarity NPD3511 Discontinued
0.6683 Remote Similarity NPD3289 Phase 3
0.6683 Remote Similarity NPD3290 Approved
0.6667 Remote Similarity NPD6478 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1769 Discontinued
0.6667 Remote Similarity NPD6365 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3153 Approved
0.6667 Remote Similarity NPD3874 Discontinued
0.6667 Remote Similarity NPD3154 Approved
0.6667 Remote Similarity NPD4668 Phase 2
0.6667 Remote Similarity NPD7559 Phase 2
0.6667 Remote Similarity NPD5937 Approved
0.6667 Remote Similarity NPD7180 Phase 3
0.6651 Remote Similarity NPD7278 Phase 2
0.6651 Remote Similarity NPD7279 Phase 2
0.6651 Remote Similarity NPD7547 Clinical (unspecified phase)
0.6651 Remote Similarity NPD3912 Discontinued
0.665 Remote Similarity NPD7178 Clinical (unspecified phase)
0.665 Remote Similarity NPD7043 Discontinued
0.665 Remote Similarity NPD5514 Discontinued
0.6649 Remote Similarity NPD5560 Clinical (unspecified phase)
0.6648 Remote Similarity NPD2592 Discontinued
0.6648 Remote Similarity NPD1337 Clinical (unspecified phase)
0.6647 Remote Similarity NPD6636 Phase 3
0.6635 Remote Similarity NPD2433 Clinical (unspecified phase)
0.6634 Remote Similarity NPD3298 Approved
0.6632 Remote Similarity NPD6104 Discontinued
0.6631 Remote Similarity NPD6720 Clinical (unspecified phase)
0.663 Remote Similarity NPD5823 Approved
0.6629 Remote Similarity NPD160 Clinical (unspecified phase)
0.6621 Remote Similarity NPD4368 Phase 2
0.6617 Remote Similarity NPD956 Clinical (unspecified phase)
0.6613 Remote Similarity NPD5242 Approved
0.6608 Remote Similarity NPD1626 Approved
0.6604 Remote Similarity NPD6160 Clinical (unspecified phase)
0.6602 Remote Similarity NPD4493 Discontinued
0.6598 Remote Similarity NPD5188 Clinical (unspecified phase)
0.6597 Remote Similarity NPD3253 Clinical (unspecified phase)
0.6592 Remote Similarity NPD6357 Discontinued
0.6584 Remote Similarity NPD3802 Phase 3
0.6578 Remote Similarity NPD1220 Phase 1
0.6573 Remote Similarity NPD3627 Approved
0.6573 Remote Similarity NPD8330 Clinical (unspecified phase)
0.6569 Remote Similarity NPD7583 Approved
0.6568 Remote Similarity NPD3140 Approved
0.6568 Remote Similarity NPD3142 Approved
0.6564 Remote Similarity NPD4259 Approved
0.6564 Remote Similarity NPD4258 Approved
0.6562 Remote Similarity NPD5895 Clinical (unspecified phase)
0.6561 Remote Similarity NPD4503 Phase 2
0.6561 Remote Similarity NPD1221 Approved
0.6559 Remote Similarity NPD1161 Approved
0.6556 Remote Similarity NPD3538 Suspended
0.6552 Remote Similarity NPD2976 Clinical (unspecified phase)
0.655 Remote Similarity NPD6757 Phase 3
0.6545 Remote Similarity NPD552 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