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: NPC142599

*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
NPT319 Cell Line B16 Mus musculus IC50 = 1220000.0 nM PMID[490464]
NPT319 Cell Line B16 Mus musculus IC50 = 2060000.0 nM PMID[490464]
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 5623.4 nM PMID[490465]
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 7943.3 nM PMID[490466]
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 17782.8 nM PMID[490465]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 14125.4 nM PMID[490465]
NPT211 Individual Protein Hypoxia-inducible factor 1 alpha Homo sapiens Potency = 12589.3 nM PMID[490466]
NPT55 Individual Protein Putative fructose-1,6-bisphosphate aldolase Giardia intestinalis Potency = 9976.3 nM PMID[490465]
NPT150 Individual Protein Anthrax lethal factor Bacillus anthracis Potency = 31622.8 nM PMID[490466]
NPT58 Individual Protein Bloom syndrome protein Homo sapiens Potency = 1000.0 nM PMID[490465]
NPT151 Individual Protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 39810.7 nM PMID[490465]
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 501.2 nM PMID[490466]
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency n.a. 1995.3 nM PMID[490465]
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency n.a. 56234.1 nM PMID[490465]
NPT30 Individual Protein Cyclooxygenase-1 Homo sapiens IC50 = 18900.0 nM PMID[490468]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Potency = 10000.0 nM PMID[490465]
NPT794 Individual Protein Endonuclease 4 Escherichia coli K-12 Potency = 25118.9 nM PMID[490465]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 28183.8 nM PMID[490465]
NPT95 Individual Protein Muscarinic acetylcholine receptor M1 Rattus norvegicus Potency = 17782.8 nM PMID[490466]
NPT2 Others Unspecified Potency = 14.1 nM PMID[490465]
NPT800 Individual Protein M-phase phosphoprotein 8 Homo sapiens Potency n.a. 100000.0 nM PMID[490467]
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency n.a. 26679.5 nM PMID[490467]

☑ 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 NPC142599 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
0.9204 High Similarity NPC268572
0.9196 High Similarity NPC283468
0.9115 High Similarity NPC122009
0.9091 High Similarity NPC146422
0.8962 High Similarity NPC178902
0.8947 High Similarity NPC85276
0.8879 High Similarity NPC284078
0.8833 High Similarity NPC153990
0.8716 High Similarity NPC231705
0.8649 High Similarity NPC258056
0.8636 High Similarity NPC142297
0.8585 High Similarity NPC109955
0.8571 High Similarity NPC474149
0.8548 High Similarity NPC130595
0.8548 High Similarity NPC93882
0.8548 High Similarity NPC214869
0.8525 High Similarity NPC251571
0.848 Intermediate Similarity NPC285078
0.848 Intermediate Similarity NPC313737
0.848 Intermediate Similarity NPC6854
0.8475 Intermediate Similarity NPC115627
0.8475 Intermediate Similarity NPC118522
0.8475 Intermediate Similarity NPC169207
0.8468 Intermediate Similarity NPC114102
0.8455 Intermediate Similarity NPC155838
0.844 Intermediate Similarity NPC196479
0.8413 Intermediate Similarity NPC218530
0.8396 Intermediate Similarity NPC107522
0.8393 Intermediate Similarity NPC153690
0.8393 Intermediate Similarity NPC96224
0.8393 Intermediate Similarity NPC24101
0.8387 Intermediate Similarity NPC52029
0.8387 Intermediate Similarity NPC35961
0.8387 Intermediate Similarity NPC195749
0.8364 Intermediate Similarity NPC120719
0.8349 Intermediate Similarity NPC110764
0.8347 Intermediate Similarity NPC140359
0.8347 Intermediate Similarity NPC13020
0.832 Intermediate Similarity NPC255550
0.832 Intermediate Similarity NPC308885
0.8293 Intermediate Similarity NPC323775
0.8293 Intermediate Similarity NPC301713
0.8293 Intermediate Similarity NPC236347
0.8276 Intermediate Similarity NPC118202
0.8273 Intermediate Similarity NPC68055
0.8257 Intermediate Similarity NPC289381
0.8257 Intermediate Similarity NPC155847
0.8214 Intermediate Similarity NPC477814
0.8205 Intermediate Similarity NPC317254
0.8203 Intermediate Similarity NPC6913
0.8198 Intermediate Similarity NPC471511
0.8198 Intermediate Similarity NPC12278
0.8165 Intermediate Similarity NPC131587
0.816 Intermediate Similarity NPC271808
0.8158 Intermediate Similarity NPC71266
0.8125 Intermediate Similarity NPC239291
0.8091 Intermediate Similarity NPC223393
0.808 Intermediate Similarity NPC186898
0.8077 Intermediate Similarity NPC14600
0.8077 Intermediate Similarity NPC204848
0.8077 Intermediate Similarity NPC41473
0.8077 Intermediate Similarity NPC160607
0.8077 Intermediate Similarity NPC312770
0.8073 Intermediate Similarity NPC107619
0.8065 Intermediate Similarity NPC318965
0.8049 Intermediate Similarity NPC318777
0.8036 Intermediate Similarity NPC52087
0.8036 Intermediate Similarity NPC79672
0.8017 Intermediate Similarity NPC280382
0.8015 Intermediate Similarity NPC299583
0.8 Intermediate Similarity NPC228343
0.8 Intermediate Similarity NPC125732
0.8 Intermediate Similarity NPC254833
0.7983 Intermediate Similarity NPC82963
0.7937 Intermediate Similarity NPC145888
0.7937 Intermediate Similarity NPC16031
0.7937 Intermediate Similarity NPC161593
0.7934 Intermediate Similarity NPC283760
0.7934 Intermediate Similarity NPC319950
0.7917 Intermediate Similarity NPC311737
0.7917 Intermediate Similarity NPC38458
0.7913 Intermediate Similarity NPC233835
0.7891 Intermediate Similarity NPC329595
0.7891 Intermediate Similarity NPC326599
0.7879 Intermediate Similarity NPC296898
0.7869 Intermediate Similarity NPC252817
0.7863 Intermediate Similarity NPC257124
0.7863 Intermediate Similarity NPC156840
0.7863 Intermediate Similarity NPC8547
0.7863 Intermediate Similarity NPC173746
0.7857 Intermediate Similarity NPC321561
0.7845 Intermediate Similarity NPC55617
0.7845 Intermediate Similarity NPC62258
0.783 Intermediate Similarity NPC27974
0.7829 Intermediate Similarity NPC300020
0.7829 Intermediate Similarity NPC88667
0.7829 Intermediate Similarity NPC302171
0.7829 Intermediate Similarity NPC33338
0.7795 Intermediate Similarity NPC477839
0.7788 Intermediate Similarity NPC477802
0.7788 Intermediate Similarity NPC477801
0.7778 Intermediate Similarity NPC226401
0.7778 Intermediate Similarity NPC79793
0.7778 Intermediate Similarity NPC222084
0.7778 Intermediate Similarity NPC147634
0.7778 Intermediate Similarity NPC174096
0.7778 Intermediate Similarity NPC120982
0.7769 Intermediate Similarity NPC137096
0.7769 Intermediate Similarity NPC120075
0.7768 Intermediate Similarity NPC29601
0.7742 Intermediate Similarity NPC474862
0.7739 Intermediate Similarity NPC1075
0.7739 Intermediate Similarity NPC19149
0.7739 Intermediate Similarity NPC294902
0.7739 Intermediate Similarity NPC1786
0.7736 Intermediate Similarity NPC23167
0.7731 Intermediate Similarity NPC148969
0.7731 Intermediate Similarity NPC264558
0.7727 Intermediate Similarity NPC274678
0.7724 Intermediate Similarity NPC471308
0.7724 Intermediate Similarity NPC289330
0.7724 Intermediate Similarity NPC160120
0.7724 Intermediate Similarity NPC17388
0.7724 Intermediate Similarity NPC53596
0.7712 Intermediate Similarity NPC179002
0.7712 Intermediate Similarity NPC187583
0.7712 Intermediate Similarity NPC268032
0.7712 Intermediate Similarity NPC163674
0.7712 Intermediate Similarity NPC257430
0.7712 Intermediate Similarity NPC297657
0.7692 Intermediate Similarity NPC233731
0.7692 Intermediate Similarity NPC290566
0.7692 Intermediate Similarity NPC7097
0.7692 Intermediate Similarity NPC145638
0.7692 Intermediate Similarity NPC316052
0.7692 Intermediate Similarity NPC246358
0.7692 Intermediate Similarity NPC36108
0.7681 Intermediate Similarity NPC115144
0.7681 Intermediate Similarity NPC277857
0.7672 Intermediate Similarity NPC176527
0.7664 Intermediate Similarity NPC5462
0.7664 Intermediate Similarity NPC25493
0.7664 Intermediate Similarity NPC113460
0.7656 Intermediate Similarity NPC157740
0.7656 Intermediate Similarity NPC191302
0.7656 Intermediate Similarity NPC99798
0.7642 Intermediate Similarity NPC43275
0.7642 Intermediate Similarity NPC197783
0.7615 Intermediate Similarity NPC304541
0.7607 Intermediate Similarity NPC114392
0.7607 Intermediate Similarity NPC34864
0.7607 Intermediate Similarity NPC105727
0.7607 Intermediate Similarity NPC58427
0.7603 Intermediate Similarity NPC213
0.7603 Intermediate Similarity NPC37302
0.7603 Intermediate Similarity NPC10286
0.76 Intermediate Similarity NPC27581
0.7597 Intermediate Similarity NPC147247
0.7597 Intermediate Similarity NPC246974
0.7594 Intermediate Similarity NPC131204
0.7594 Intermediate Similarity NPC301050
0.7593 Intermediate Similarity NPC242240
0.7593 Intermediate Similarity NPC123273
0.7593 Intermediate Similarity NPC280347
0.7593 Intermediate Similarity NPC258219
0.7593 Intermediate Similarity NPC177420
0.7593 Intermediate Similarity NPC318325
0.7583 Intermediate Similarity NPC471485
0.7578 Intermediate Similarity NPC156944
0.7578 Intermediate Similarity NPC251466
0.7574 Intermediate Similarity NPC222039
0.7574 Intermediate Similarity NPC100478
0.7563 Intermediate Similarity NPC78918
0.7563 Intermediate Similarity NPC195873
0.7563 Intermediate Similarity NPC139617
0.7563 Intermediate Similarity NPC166837
0.7563 Intermediate Similarity NPC226250
0.7559 Intermediate Similarity NPC300955
0.7547 Intermediate Similarity NPC150837
0.7547 Intermediate Similarity NPC248817
0.7547 Intermediate Similarity NPC175313
0.7545 Intermediate Similarity NPC138117
0.7545 Intermediate Similarity NPC94139
0.7545 Intermediate Similarity NPC55903
0.7545 Intermediate Similarity NPC210497
0.7545 Intermediate Similarity NPC3358
0.7545 Intermediate Similarity NPC325292
0.7545 Intermediate Similarity NPC306884
0.7545 Intermediate Similarity NPC162314
0.7545 Intermediate Similarity NPC147284
0.7541 Intermediate Similarity NPC221049
0.754 Intermediate Similarity NPC298486
0.754 Intermediate Similarity NPC471314
0.754 Intermediate Similarity NPC471315
0.7523 Intermediate Similarity NPC55561
0.7523 Intermediate Similarity NPC300017
0.7523 Intermediate Similarity NPC192
0.7521 Intermediate Similarity NPC120280
0.7519 Intermediate Similarity NPC291449
0.7519 Intermediate Similarity NPC41331

  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 NPC142599 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
0.9091 High Similarity NPD9377 Approved
0.9091 High Similarity NPD9379 Approved
0.8548 High Similarity NPD2674 Phase 3
0.8475 Intermediate Similarity NPD9384 Approved
0.8475 Intermediate Similarity NPD9381 Approved
0.843 Intermediate Similarity NPD9634 Clinical (unspecified phase)
0.8417 Intermediate Similarity NPD2337 Clinical (unspecified phase)
0.8361 Intermediate Similarity NPD3055 Approved
0.8361 Intermediate Similarity NPD3053 Approved
0.8347 Intermediate Similarity NPD9622 Approved
0.832 Intermediate Similarity NPD3145 Approved
0.832 Intermediate Similarity NPD3144 Approved
0.8293 Intermediate Similarity NPD9621 Approved
0.8293 Intermediate Similarity NPD9620 Approved
0.8293 Intermediate Similarity NPD9619 Approved
0.8279 Intermediate Similarity NPD5311 Approved
0.8279 Intermediate Similarity NPD5310 Approved
0.8087 Intermediate Similarity NPD9280 Clinical (unspecified phase)
0.8053 Intermediate Similarity NPD1444 Approved
0.8053 Intermediate Similarity NPD1445 Approved
0.8036 Intermediate Similarity NPD9610 Approved
0.8036 Intermediate Similarity NPD9608 Approved
0.8031 Intermediate Similarity NPD601 Approved
0.8031 Intermediate Similarity NPD597 Approved
0.8031 Intermediate Similarity NPD598 Approved
0.8 Intermediate Similarity NPD3021 Approved
0.8 Intermediate Similarity NPD3022 Approved
0.7969 Intermediate Similarity NPD1132 Approved
0.7969 Intermediate Similarity NPD1130 Approved
0.7969 Intermediate Similarity NPD1136 Approved
0.7937 Intermediate Similarity NPD9569 Approved
0.7891 Intermediate Similarity NPD2028 Clinical (unspecified phase)
0.7881 Intermediate Similarity NPD2234 Approved
0.7881 Intermediate Similarity NPD2229 Approved
0.7881 Intermediate Similarity NPD2228 Approved
0.7863 Intermediate Similarity NPD228 Approved
0.7857 Intermediate Similarity NPD257 Approved
0.7857 Intermediate Similarity NPD258 Approved
0.7845 Intermediate Similarity NPD1792 Phase 2
0.7829 Intermediate Similarity NPD259 Phase 1
0.7815 Intermediate Similarity NPD1793 Approved
0.7815 Intermediate Similarity NPD9618 Approved
0.7815 Intermediate Similarity NPD1791 Approved
0.7815 Intermediate Similarity NPD9614 Approved
0.7769 Intermediate Similarity NPD9616 Approved
0.7769 Intermediate Similarity NPD9613 Approved
0.7769 Intermediate Similarity NPD9615 Approved
0.7769 Intermediate Similarity NPD3062 Approved
0.7769 Intermediate Similarity NPD3059 Approved
0.7769 Intermediate Similarity NPD3061 Approved
0.771 Intermediate Similarity NPD555 Phase 2
0.7705 Intermediate Similarity NPD316 Approved
0.7692 Intermediate Similarity NPD9380 Clinical (unspecified phase)
0.7674 Intermediate Similarity NPD9537 Phase 1
0.7674 Intermediate Similarity NPD9536 Phase 1
0.7652 Intermediate Similarity NPD5314 Approved
0.7652 Intermediate Similarity NPD817 Approved
0.7652 Intermediate Similarity NPD823 Approved
0.7642 Intermediate Similarity NPD4093 Discontinued
0.7619 Intermediate Similarity NPD1669 Approved
0.7612 Intermediate Similarity NPD2161 Phase 2
0.75 Intermediate Similarity NPD7153 Discontinued
0.75 Intermediate Similarity NPD826 Approved
0.75 Intermediate Similarity NPD825 Approved
0.7481 Intermediate Similarity NPD1632 Clinical (unspecified phase)
0.748 Intermediate Similarity NPD318 Approved
0.748 Intermediate Similarity NPD317 Approved
0.748 Intermediate Similarity NPD16 Approved
0.748 Intermediate Similarity NPD3676 Clinical (unspecified phase)
0.748 Intermediate Similarity NPD856 Approved
0.7477 Intermediate Similarity NPD2934 Approved
0.7477 Intermediate Similarity NPD2933 Approved
0.7477 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.7453 Intermediate Similarity NPD111 Approved
0.7444 Intermediate Similarity NPD275 Approved
0.7444 Intermediate Similarity NPD274 Approved
0.7442 Intermediate Similarity NPD7451 Discontinued
0.744 Intermediate Similarity NPD1751 Approved
0.7419 Intermediate Similarity NPD2226 Clinical (unspecified phase)
0.7411 Intermediate Similarity NPD844 Approved
0.7411 Intermediate Similarity NPD2860 Approved
0.7411 Intermediate Similarity NPD2859 Approved
0.7391 Intermediate Similarity NPD6331 Phase 2
0.7368 Intermediate Similarity NPD3020 Approved
0.7353 Intermediate Similarity NPD9570 Approved
0.7345 Intermediate Similarity NPD288 Approved
0.7338 Intermediate Similarity NPD302 Approved
0.7304 Intermediate Similarity NPD289 Clinical (unspecified phase)
0.7299 Intermediate Similarity NPD2029 Clinical (unspecified phase)
0.7293 Intermediate Similarity NPD840 Approved
0.7293 Intermediate Similarity NPD839 Approved
0.728 Intermediate Similarity NPD5304 Approved
0.728 Intermediate Similarity NPD1759 Phase 1
0.728 Intermediate Similarity NPD5303 Approved
0.7273 Intermediate Similarity NPD3136 Phase 2
0.7258 Intermediate Similarity NPD9568 Approved
0.7239 Intermediate Similarity NPD1558 Phase 1
0.7234 Intermediate Similarity NPD2421 Approved
0.7234 Intermediate Similarity NPD2420 Approved
0.72 Intermediate Similarity NPD1758 Phase 1
0.7197 Intermediate Similarity NPD5752 Clinical (unspecified phase)
0.7194 Intermediate Similarity NPD3060 Approved
0.7188 Intermediate Similarity NPD5350 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD5351 Clinical (unspecified phase)
0.7183 Intermediate Similarity NPD4739 Approved
0.7177 Intermediate Similarity NPD256 Approved
0.7177 Intermediate Similarity NPD255 Approved
0.7176 Intermediate Similarity NPD2195 Approved
0.7176 Intermediate Similarity NPD2194 Approved
0.7174 Intermediate Similarity NPD1375 Discontinued
0.7165 Intermediate Similarity NPD5238 Clinical (unspecified phase)
0.7165 Intermediate Similarity NPD2668 Approved
0.7165 Intermediate Similarity NPD2667 Approved
0.7164 Intermediate Similarity NPD5729 Clinical (unspecified phase)
0.7163 Intermediate Similarity NPD2422 Clinical (unspecified phase)
0.7163 Intermediate Similarity NPD3845 Phase 1
0.7155 Intermediate Similarity NPD1242 Phase 1
0.7132 Intermediate Similarity NPD2561 Approved
0.7132 Intermediate Similarity NPD2562 Approved
0.713 Intermediate Similarity NPD9273 Approved
0.7121 Intermediate Similarity NPD3637 Approved
0.7121 Intermediate Similarity NPD1712 Approved
0.7121 Intermediate Similarity NPD3636 Approved
0.7121 Intermediate Similarity NPD3635 Approved
0.7119 Intermediate Similarity NPD179 Clinical (unspecified phase)
0.7111 Intermediate Similarity NPD6346 Approved
0.7109 Intermediate Similarity NPD3421 Phase 3
0.7097 Intermediate Similarity NPD475 Phase 2
0.7094 Intermediate Similarity NPD846 Approved
0.7094 Intermediate Similarity NPD940 Approved
0.709 Intermediate Similarity NPD5718 Phase 2
0.7077 Intermediate Similarity NPD1755 Approved
0.7077 Intermediate Similarity NPD4659 Approved
0.7073 Intermediate Similarity NPD821 Approved
0.7068 Intermediate Similarity NPD2606 Approved
0.7068 Intermediate Similarity NPD2605 Approved
0.7063 Intermediate Similarity NPD4123 Phase 3
0.7045 Intermediate Similarity NPD858 Approved
0.7045 Intermediate Similarity NPD599 Approved
0.7045 Intermediate Similarity NPD859 Approved
0.7045 Intermediate Similarity NPD602 Approved
0.7037 Intermediate Similarity NPD554 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD6658 Clinical (unspecified phase)
0.7015 Intermediate Similarity NPD5156 Approved
0.7015 Intermediate Similarity NPD5155 Approved
0.7015 Intermediate Similarity NPD2669 Clinical (unspecified phase)
0.7015 Intermediate Similarity NPD1024 Discontinued
0.7014 Intermediate Similarity NPD7526 Approved
0.7014 Intermediate Similarity NPD52 Approved
0.7014 Intermediate Similarity NPD7527 Clinical (unspecified phase)
0.7007 Intermediate Similarity NPD2568 Approved
0.7007 Intermediate Similarity NPD2157 Approved
0.7 Intermediate Similarity NPD2230 Approved
0.7 Intermediate Similarity NPD2233 Approved
0.7 Intermediate Similarity NPD2232 Approved
0.6977 Remote Similarity NPD2688 Clinical (unspecified phase)
0.6977 Remote Similarity NPD3143 Discontinued
0.6972 Remote Similarity NPD5241 Discontinued
0.697 Remote Similarity NPD1135 Approved
0.697 Remote Similarity NPD1131 Approved
0.697 Remote Similarity NPD4104 Clinical (unspecified phase)
0.697 Remote Similarity NPD1129 Approved
0.697 Remote Similarity NPD1133 Approved
0.697 Remote Similarity NPD1134 Approved
0.697 Remote Similarity NPD4103 Phase 2
0.6957 Remote Similarity NPD1809 Phase 2
0.695 Remote Similarity NPD4162 Approved
0.6944 Remote Similarity NPD1754 Clinical (unspecified phase)
0.6944 Remote Similarity NPD3645 Discontinued
0.6944 Remote Similarity NPD4160 Clinical (unspecified phase)
0.694 Remote Similarity NPD3594 Approved
0.694 Remote Similarity NPD3595 Approved
0.693 Remote Similarity NPD845 Approved
0.6918 Remote Similarity NPD1973 Approved
0.6918 Remote Similarity NPD1969 Clinical (unspecified phase)
0.6918 Remote Similarity NPD1972 Approved
0.6917 Remote Similarity NPD6584 Phase 3
0.6913 Remote Similarity NPD5773 Approved
0.6913 Remote Similarity NPD5772 Approved
0.6906 Remote Similarity NPD1753 Discontinued
0.6906 Remote Similarity NPD6867 Clinical (unspecified phase)
0.6906 Remote Similarity NPD6866 Clinical (unspecified phase)
0.6905 Remote Similarity NPD709 Approved
0.6897 Remote Similarity NPD5261 Clinical (unspecified phase)
0.6894 Remote Similarity NPD2922 Phase 1
0.6884 Remote Similarity NPD2653 Approved
0.6871 Remote Similarity NPD3455 Phase 2
0.6857 Remote Similarity NPD7450 Phase 2
0.6846 Remote Similarity NPD1980 Approved
0.6846 Remote Similarity NPD1981 Approved
0.6846 Remote Similarity NPD1983 Approved
0.6838 Remote Similarity NPD9611 Approved
0.6838 Remote Similarity NPD9609 Approved
0.6838 Remote Similarity NPD9612 Approved
0.6835 Remote Similarity NPD6895 Approved
0.6835 Remote Similarity NPD6896 Approved
0.6831 Remote Similarity NPD2211 Approved
0.6831 Remote Similarity NPD2209 Approved
0.6828 Remote Similarity NPD1771 Clinical (unspecified phase)
0.6824 Remote Similarity NPD4675 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