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: NPC160235

*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
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 1122.0 nM PMID[511935]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 31622.8 nM PMID[511935]
NPT3 Individual Protein Thioredoxin glutathione reductase Schistosoma mansoni Potency = 35481.3 nM PMID[511935]
NPT53 Individual Protein 4'-phosphopantetheinyl transferase ffp Bacillus subtilis Potency = 79432.8 nM PMID[511935]
NPT59 Individual Protein DNA polymerase beta Homo sapiens Potency = 39810.7 nM PMID[511935]
NPT199 Individual Protein DNA polymerase kappa Homo sapiens Potency n.a. 79432.8 nM PMID[511935]
NPT10 Individual Protein Geminin Homo sapiens Potency n.a. 12995.3 nM PMID[511935]
NPT10 Individual Protein Geminin Homo sapiens Potency n.a. 20596.2 nM PMID[511935]
NPT157 Individual Protein Breast cancer type 1 susceptibility protein Homo sapiens Potency n.a. 3548.1 nM PMID[511935]
NPT1043 Individual Protein Glycoprotein hormones alpha chain Homo sapiens Potency n.a. 2818.4 nM PMID[511935]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 3662.6 nM PMID[511935]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 4610.9 nM PMID[511935]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 7943.3 nM PMID[511935]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 1852.6 nM PMID[511935]
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency n.a. 28183.8 nM PMID[511935]
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency n.a. 22387.2 nM PMID[511935]
NPT9 Individual Protein DNA polymerase eta Homo sapiens Potency n.a. 39810.7 nM PMID[511935]
NPT2 Others Unspecified Potency n.a. 7079.5 nM PMID[511935]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 2.9 nM PMID[511935]

☑ 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 NPC160235 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
0.9561 High Similarity NPC328485
0.9483 High Similarity NPC327070
0.9316 High Similarity NPC325301
0.9217 High Similarity NPC206205
0.9027 High Similarity NPC26615
0.8947 High Similarity NPC190212
0.875 High Similarity NPC66834
0.8707 High Similarity NPC41851
0.8696 High Similarity NPC228452
0.8537 High Similarity NPC117794
0.8487 Intermediate Similarity NPC320864
0.8482 Intermediate Similarity NPC475225
0.8468 Intermediate Similarity NPC472592
0.8468 Intermediate Similarity NPC170749
0.8443 Intermediate Similarity NPC25168
0.8393 Intermediate Similarity NPC235762
0.8393 Intermediate Similarity NPC471228
0.8387 Intermediate Similarity NPC469568
0.8378 Intermediate Similarity NPC72729
0.8372 Intermediate Similarity NPC472591
0.8361 Intermediate Similarity NPC165197
0.8347 Intermediate Similarity NPC472593
0.8333 Intermediate Similarity NPC257947
0.8333 Intermediate Similarity NPC66331
0.8308 Intermediate Similarity NPC211164
0.8264 Intermediate Similarity NPC86198
0.8254 Intermediate Similarity NPC329272
0.825 Intermediate Similarity NPC123559
0.8235 Intermediate Similarity NPC197513
0.8226 Intermediate Similarity NPC478058
0.8226 Intermediate Similarity NPC477151
0.8226 Intermediate Similarity NPC132518
0.8226 Intermediate Similarity NPC297193
0.822 Intermediate Similarity NPC302371
0.8214 Intermediate Similarity NPC174911
0.8198 Intermediate Similarity NPC79241
0.8198 Intermediate Similarity NPC6597
0.8197 Intermediate Similarity NPC470214
0.8197 Intermediate Similarity NPC470215
0.8197 Intermediate Similarity NPC70084
0.8197 Intermediate Similarity NPC151197
0.8197 Intermediate Similarity NPC109371
0.8182 Intermediate Similarity NPC325295
0.8182 Intermediate Similarity NPC76308
0.8182 Intermediate Similarity NPC610
0.8182 Intermediate Similarity NPC175799
0.8182 Intermediate Similarity NPC145023
0.8182 Intermediate Similarity NPC200988
0.8174 Intermediate Similarity NPC53740
0.8167 Intermediate Similarity NPC474486
0.816 Intermediate Similarity NPC261992
0.8136 Intermediate Similarity NPC228609
0.8136 Intermediate Similarity NPC54373
0.813 Intermediate Similarity NPC478121
0.812 Intermediate Similarity NPC473524
0.8108 Intermediate Similarity NPC312132
0.8108 Intermediate Similarity NPC259512
0.8103 Intermediate Similarity NPC474352
0.8087 Intermediate Similarity NPC47284
0.808 Intermediate Similarity NPC121168
0.808 Intermediate Similarity NPC469927
0.808 Intermediate Similarity NPC188997
0.8065 Intermediate Similarity NPC322569
0.8051 Intermediate Similarity NPC132720
0.8051 Intermediate Similarity NPC63345
0.8051 Intermediate Similarity NPC471535
0.8049 Intermediate Similarity NPC38181
0.8049 Intermediate Similarity NPC20230
0.8033 Intermediate Similarity NPC160199
0.8017 Intermediate Similarity NPC232165
0.8016 Intermediate Similarity NPC477152
0.8 Intermediate Similarity NPC319803
0.8 Intermediate Similarity NPC264558
0.8 Intermediate Similarity NPC323810
0.8 Intermediate Similarity NPC261343
0.7983 Intermediate Similarity NPC224527
0.7982 Intermediate Similarity NPC80800
0.7982 Intermediate Similarity NPC252105
0.7982 Intermediate Similarity NPC477685
0.797 Intermediate Similarity NPC229638
0.797 Intermediate Similarity NPC29317
0.797 Intermediate Similarity NPC176102
0.797 Intermediate Similarity NPC71108
0.797 Intermediate Similarity NPC267539
0.797 Intermediate Similarity NPC254832
0.797 Intermediate Similarity NPC204257
0.7967 Intermediate Similarity NPC48781
0.7967 Intermediate Similarity NPC309434
0.7967 Intermediate Similarity NPC203124
0.7967 Intermediate Similarity NPC9592
0.7966 Intermediate Similarity NPC299568
0.7966 Intermediate Similarity NPC98392
0.7966 Intermediate Similarity NPC186385
0.7965 Intermediate Similarity NPC299762
0.7965 Intermediate Similarity NPC33675
0.7953 Intermediate Similarity NPC265413
0.7953 Intermediate Similarity NPC10154
0.7949 Intermediate Similarity NPC204901
0.7949 Intermediate Similarity NPC232523
0.7949 Intermediate Similarity NPC158253
0.7937 Intermediate Similarity NPC302211
0.7934 Intermediate Similarity NPC114918
0.7931 Intermediate Similarity NPC37802
0.792 Intermediate Similarity NPC241001
0.792 Intermediate Similarity NPC164852
0.7913 Intermediate Similarity NPC108497
0.7903 Intermediate Similarity NPC121866
0.7903 Intermediate Similarity NPC98748
0.7895 Intermediate Similarity NPC248396
0.7895 Intermediate Similarity NPC129373
0.7895 Intermediate Similarity NPC48730
0.7891 Intermediate Similarity NPC287473
0.7891 Intermediate Similarity NPC240744
0.7891 Intermediate Similarity NPC167055
0.7881 Intermediate Similarity NPC31274
0.7876 Intermediate Similarity NPC475078
0.7876 Intermediate Similarity NPC474073
0.7876 Intermediate Similarity NPC152097
0.7874 Intermediate Similarity NPC236981
0.7869 Intermediate Similarity NPC474967
0.7863 Intermediate Similarity NPC99836
0.7863 Intermediate Similarity NPC201662
0.7863 Intermediate Similarity NPC12640
0.7863 Intermediate Similarity NPC310456
0.7857 Intermediate Similarity NPC120536
0.7851 Intermediate Similarity NPC148969
0.7851 Intermediate Similarity NPC23804
0.7851 Intermediate Similarity NPC296144
0.7851 Intermediate Similarity NPC28784
0.7845 Intermediate Similarity NPC218879
0.7845 Intermediate Similarity NPC93831
0.7845 Intermediate Similarity NPC227458
0.7845 Intermediate Similarity NPC244513
0.7845 Intermediate Similarity NPC130817
0.784 Intermediate Similarity NPC223451
0.7836 Intermediate Similarity NPC279463
0.7833 Intermediate Similarity NPC470355
0.7833 Intermediate Similarity NPC469912
0.7829 Intermediate Similarity NPC474945
0.7829 Intermediate Similarity NPC476022
0.7823 Intermediate Similarity NPC329980
0.782 Intermediate Similarity NPC157478
0.782 Intermediate Similarity NPC289572
0.782 Intermediate Similarity NPC295406
0.782 Intermediate Similarity NPC200422
0.7815 Intermediate Similarity NPC33728
0.7815 Intermediate Similarity NPC19808
0.7812 Intermediate Similarity NPC474237
0.7812 Intermediate Similarity NPC474532
0.781 Intermediate Similarity NPC3218
0.7807 Intermediate Similarity NPC260775
0.7805 Intermediate Similarity NPC281277
0.7803 Intermediate Similarity NPC7012
0.7797 Intermediate Similarity NPC320439
0.7787 Intermediate Similarity NPC473931
0.7787 Intermediate Similarity NPC328593
0.7787 Intermediate Similarity NPC474114
0.7787 Intermediate Similarity NPC33749
0.7787 Intermediate Similarity NPC474050
0.7787 Intermediate Similarity NPC261453
0.7786 Intermediate Similarity NPC131684
0.7778 Intermediate Similarity NPC179092
0.7778 Intermediate Similarity NPC470849
0.7778 Intermediate Similarity NPC26433
0.7778 Intermediate Similarity NPC244994
0.7778 Intermediate Similarity NPC126101
0.7778 Intermediate Similarity NPC222876
0.7778 Intermediate Similarity NPC471988
0.7778 Intermediate Similarity NPC115188
0.7778 Intermediate Similarity NPC471350
0.7778 Intermediate Similarity NPC292665
0.7778 Intermediate Similarity NPC35856
0.7778 Intermediate Similarity NPC272454
0.7778 Intermediate Similarity NPC178395
0.7778 Intermediate Similarity NPC470848
0.7778 Intermediate Similarity NPC301987
0.7778 Intermediate Similarity NPC159760
0.7778 Intermediate Similarity NPC117115
0.7769 Intermediate Similarity NPC280760
0.7769 Intermediate Similarity NPC48525
0.7761 Intermediate Similarity NPC67247
0.776 Intermediate Similarity NPC141791
0.776 Intermediate Similarity NPC184579
0.776 Intermediate Similarity NPC263386
0.776 Intermediate Similarity NPC233165
0.7754 Intermediate Similarity NPC469564
0.7752 Intermediate Similarity NPC280767
0.7752 Intermediate Similarity NPC33654
0.775 Intermediate Similarity NPC208229
0.7748 Intermediate Similarity NPC231150
0.7739 Intermediate Similarity NPC70677
0.7739 Intermediate Similarity NPC12931
0.7739 Intermediate Similarity NPC130756
0.7734 Intermediate Similarity NPC275145
0.7731 Intermediate Similarity NPC169450
0.7731 Intermediate Similarity NPC174981
0.7731 Intermediate Similarity NPC279887
0.7731 Intermediate Similarity NPC68260
0.7731 Intermediate Similarity NPC306295
0.773 Intermediate Similarity NPC472937

  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 NPC160235 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
0.8108 Intermediate Similarity NPD288 Approved
0.8018 Intermediate Similarity NPD844 Approved
0.7966 Intermediate Similarity NPD4750 Phase 3
0.7879 Intermediate Similarity NPD4060 Phase 1
0.7739 Intermediate Similarity NPD289 Clinical (unspecified phase)
0.7698 Intermediate Similarity NPD4626 Approved
0.7667 Intermediate Similarity NPD3022 Approved
0.7667 Intermediate Similarity NPD3021 Approved
0.7638 Intermediate Similarity NPD3496 Discontinued
0.7634 Intermediate Similarity NPD5736 Approved
0.763 Intermediate Similarity NPD6653 Approved
0.7623 Intermediate Similarity NPD7635 Approved
0.7619 Intermediate Similarity NPD5691 Approved
0.7581 Intermediate Similarity NPD4198 Discontinued
0.7559 Intermediate Similarity NPD1778 Approved
0.7522 Intermediate Similarity NPD845 Approved
0.75 Intermediate Similarity NPD3020 Approved
0.7462 Intermediate Similarity NPD4749 Approved
0.744 Intermediate Similarity NPD6671 Approved
0.7426 Intermediate Similarity NPD6355 Discontinued
0.741 Intermediate Similarity NPD5762 Approved
0.741 Intermediate Similarity NPD5763 Approved
0.7407 Intermediate Similarity NPD6663 Approved
0.7388 Intermediate Similarity NPD7095 Approved
0.7376 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7373 Intermediate Similarity NPD846 Approved
0.7373 Intermediate Similarity NPD940 Approved
0.736 Intermediate Similarity NPD2629 Approved
0.7348 Intermediate Similarity NPD2797 Approved
0.7348 Intermediate Similarity NPD3094 Phase 2
0.7333 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD7985 Registered
0.7304 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.7254 Intermediate Similarity NPD8166 Discontinued
0.7244 Intermediate Similarity NPD9493 Approved
0.7241 Intermediate Similarity NPD2859 Approved
0.7241 Intermediate Similarity NPD2860 Approved
0.7239 Intermediate Similarity NPD2237 Approved
0.7226 Intermediate Similarity NPD826 Approved
0.7226 Intermediate Similarity NPD825 Approved
0.7214 Intermediate Similarity NPD6032 Approved
0.7214 Intermediate Similarity NPD2935 Discontinued
0.7213 Intermediate Similarity NPD2342 Discontinued
0.7213 Intermediate Similarity NPD290 Approved
0.7209 Intermediate Similarity NPD5585 Approved
0.7206 Intermediate Similarity NPD6798 Discontinued
0.7206 Intermediate Similarity NPD3268 Approved
0.7176 Intermediate Similarity NPD3092 Approved
0.7176 Intermediate Similarity NPD1611 Approved
0.7172 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7165 Intermediate Similarity NPD7157 Approved
0.7164 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7163 Intermediate Similarity NPD7266 Discontinued
0.7155 Intermediate Similarity NPD2934 Approved
0.7155 Intermediate Similarity NPD2933 Approved
0.7154 Intermediate Similarity NPD3019 Approved
0.7154 Intermediate Similarity NPD2684 Approved
0.7154 Intermediate Similarity NPD2932 Approved
0.7153 Intermediate Similarity NPD4248 Discontinued
0.7143 Intermediate Similarity NPD1283 Approved
0.7132 Intermediate Similarity NPD3027 Phase 3
0.7132 Intermediate Similarity NPD3091 Approved
0.7132 Intermediate Similarity NPD1759 Phase 1
0.7132 Intermediate Similarity NPD4625 Phase 3
0.7131 Intermediate Similarity NPD1444 Approved
0.7131 Intermediate Similarity NPD1445 Approved
0.712 Intermediate Similarity NPD228 Approved
0.7101 Intermediate Similarity NPD2979 Phase 3
0.7094 Intermediate Similarity NPD1809 Phase 2
0.7092 Intermediate Similarity NPD6100 Approved
0.7092 Intermediate Similarity NPD2438 Suspended
0.7092 Intermediate Similarity NPD6099 Approved
0.709 Intermediate Similarity NPD987 Approved
0.7073 Intermediate Similarity NPD1358 Approved
0.7071 Intermediate Similarity NPD7097 Phase 1
0.7071 Intermediate Similarity NPD4978 Clinical (unspecified phase)
0.7068 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7063 Intermediate Similarity NPD7843 Approved
0.7059 Intermediate Similarity NPD4908 Phase 1
0.7054 Intermediate Similarity NPD1758 Phase 1
0.705 Intermediate Similarity NPD447 Suspended
0.705 Intermediate Similarity NPD230 Phase 1
0.7045 Intermediate Similarity NPD1091 Approved
0.7042 Intermediate Similarity NPD6003 Clinical (unspecified phase)
0.7042 Intermediate Similarity NPD6002 Phase 3
0.7042 Intermediate Similarity NPD6006 Clinical (unspecified phase)
0.7042 Intermediate Similarity NPD6004 Phase 3
0.7042 Intermediate Similarity NPD6005 Phase 3
0.7037 Intermediate Similarity NPD5647 Approved
0.7029 Intermediate Similarity NPD6233 Phase 2
0.7023 Intermediate Similarity NPD5305 Approved
0.7023 Intermediate Similarity NPD5306 Approved
0.7021 Intermediate Similarity NPD4308 Phase 3
0.7016 Intermediate Similarity NPD9266 Approved
0.7016 Intermediate Similarity NPD74 Approved
0.7015 Intermediate Similarity NPD6696 Suspended
0.7014 Intermediate Similarity NPD4628 Phase 3
0.7014 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.7014 Intermediate Similarity NPD4110 Phase 3
0.7008 Intermediate Similarity NPD5283 Phase 1
0.6993 Remote Similarity NPD2424 Discontinued
0.6992 Remote Similarity NPD3134 Approved
0.6992 Remote Similarity NPD1608 Approved
0.6992 Remote Similarity NPD2233 Approved
0.6992 Remote Similarity NPD2232 Approved
0.6992 Remote Similarity NPD2230 Approved
0.6985 Remote Similarity NPD2861 Phase 2
0.6984 Remote Similarity NPD6124 Clinical (unspecified phase)
0.698 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6978 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6978 Remote Similarity NPD1613 Approved
0.6978 Remote Similarity NPD4140 Approved
0.6977 Remote Similarity NPD7340 Approved
0.6972 Remote Similarity NPD5408 Approved
0.6972 Remote Similarity NPD5406 Approved
0.6972 Remote Similarity NPD5404 Approved
0.6972 Remote Similarity NPD5405 Approved
0.6966 Remote Similarity NPD6190 Approved
0.6963 Remote Similarity NPD6362 Approved
0.696 Remote Similarity NPD1792 Phase 2
0.6957 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6957 Remote Similarity NPD411 Approved
0.6957 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6957 Remote Similarity NPD1048 Approved
0.6948 Remote Similarity NPD6234 Discontinued
0.694 Remote Similarity NPD4359 Approved
0.694 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6939 Remote Similarity NPD2532 Approved
0.6939 Remote Similarity NPD7446 Clinical (unspecified phase)
0.6939 Remote Similarity NPD2534 Approved
0.6939 Remote Similarity NPD2533 Approved
0.6935 Remote Similarity NPD9267 Approved
0.6935 Remote Similarity NPD9263 Approved
0.6935 Remote Similarity NPD9264 Approved
0.6934 Remote Similarity NPD1529 Clinical (unspecified phase)
0.6929 Remote Similarity NPD555 Phase 2
0.6923 Remote Similarity NPD7644 Approved
0.6917 Remote Similarity NPD4807 Approved
0.6917 Remote Similarity NPD422 Phase 1
0.6917 Remote Similarity NPD4806 Approved
0.6917 Remote Similarity NPD1281 Approved
0.6917 Remote Similarity NPD1610 Phase 2
0.6912 Remote Similarity NPD257 Approved
0.6912 Remote Similarity NPD258 Approved
0.6901 Remote Similarity NPD7033 Discontinued
0.6901 Remote Similarity NPD3299 Clinical (unspecified phase)
0.6897 Remote Similarity NPD7982 Clinical (unspecified phase)
0.6894 Remote Similarity NPD3095 Discontinued
0.6894 Remote Similarity NPD4059 Approved
0.6892 Remote Similarity NPD2675 Approved
0.6892 Remote Similarity NPD2676 Approved
0.6885 Remote Similarity NPD6647 Phase 2
0.6885 Remote Similarity NPD5738 Clinical (unspecified phase)
0.6875 Remote Similarity NPD2229 Approved
0.6875 Remote Similarity NPD970 Clinical (unspecified phase)
0.6875 Remote Similarity NPD7159 Clinical (unspecified phase)
0.6875 Remote Similarity NPD2228 Approved
0.6875 Remote Similarity NPD2234 Approved
0.6875 Remote Similarity NPD1398 Phase 1
0.687 Remote Similarity NPD9545 Approved
0.6866 Remote Similarity NPD9717 Approved
0.6861 Remote Similarity NPD1530 Clinical (unspecified phase)
0.686 Remote Similarity NPD1242 Phase 1
0.6857 Remote Similarity NPD2203 Discontinued
0.6855 Remote Similarity NPD6685 Approved
0.6846 Remote Similarity NPD7325 Clinical (unspecified phase)
0.6842 Remote Similarity NPD4106 Approved
0.6842 Remote Similarity NPD4136 Approved
0.6842 Remote Similarity NPD3847 Discontinued
0.6842 Remote Similarity NPD4135 Approved
0.6842 Remote Similarity NPD37 Approved
0.6838 Remote Similarity NPD3267 Approved
0.6838 Remote Similarity NPD1164 Approved
0.6838 Remote Similarity NPD3266 Approved
0.6835 Remote Similarity NPD1699 Clinical (unspecified phase)
0.6833 Remote Similarity NPD9495 Approved
0.6828 Remote Similarity NPD5698 Clinical (unspecified phase)
0.6822 Remote Similarity NPD690 Clinical (unspecified phase)
0.6822 Remote Similarity NPD497 Approved
0.6818 Remote Similarity NPD4966 Approved
0.6818 Remote Similarity NPD4965 Approved
0.6818 Remote Similarity NPD4967 Phase 2
0.6814 Remote Similarity NPD111 Approved
0.681 Remote Similarity NPD1090 Approved
0.681 Remote Similarity NPD1086 Approved
0.681 Remote Similarity NPD1089 Approved
0.6809 Remote Similarity NPD5123 Clinical (unspecified phase)
0.6809 Remote Similarity NPD5124 Phase 1
0.6806 Remote Similarity NPD2346 Discontinued
0.6797 Remote Similarity NPD5535 Approved
0.6791 Remote Similarity NPD5350 Clinical (unspecified phase)
0.6791 Remote Similarity NPD1201 Approved
0.6791 Remote Similarity NPD5351 Clinical (unspecified phase)
0.6786 Remote Similarity NPD4062 Phase 3
0.6786 Remote Similarity NPD259 Phase 1
0.6769 Remote Similarity NPD256 Approved
0.6769 Remote Similarity NPD255 Approved
0.6767 Remote Similarity NPD17 Approved
0.6767 Remote Similarity NPD5125 Phase 3
0.6767 Remote Similarity NPD5126 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