Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC259554

*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
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 48966.2 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 61644.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 43641.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 17228.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 24336.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 1096.2 nM PubChem BioAssay data set

☑ 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 NPC259554 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
0.932 High Similarity NPC1065
0.9307 High Similarity NPC307425
0.9216 High Similarity NPC298224
0.9208 High Similarity NPC107101
0.9174 High Similarity NPC470860
0.9126 High Similarity NPC38209
0.9065 High Similarity NPC233238
0.9057 High Similarity NPC234639
0.9038 High Similarity NPC473855
0.8942 High Similarity NPC283546
0.8909 High Similarity NPC51345
0.8857 High Similarity NPC473393
0.8839 High Similarity NPC293424
0.8796 High Similarity NPC88868
0.8796 High Similarity NPC25067
0.8796 High Similarity NPC231251
0.8785 High Similarity NPC291837
0.8761 High Similarity NPC264976
0.8727 High Similarity NPC109241
0.8679 High Similarity NPC128730
0.8679 High Similarity NPC238115
0.8598 High Similarity NPC176971
0.8559 High Similarity NPC303522
0.8545 High Similarity NPC23332
0.8522 High Similarity NPC474874
0.8519 High Similarity NPC157473
0.8519 High Similarity NPC151530
0.8491 Intermediate Similarity NPC179686
0.8482 Intermediate Similarity NPC235250
0.8475 Intermediate Similarity NPC89630
0.8455 Intermediate Similarity NPC183648
0.8411 Intermediate Similarity NPC109637
0.8407 Intermediate Similarity NPC220540
0.8378 Intermediate Similarity NPC245552
0.8362 Intermediate Similarity NPC230951
0.8348 Intermediate Similarity NPC205502
0.8333 Intermediate Similarity NPC139891
0.8333 Intermediate Similarity NPC321956
0.8319 Intermediate Similarity NPC252004
0.8305 Intermediate Similarity NPC69403
0.8305 Intermediate Similarity NPC291189
0.8304 Intermediate Similarity NPC280760
0.8286 Intermediate Similarity NPC175298
0.8257 Intermediate Similarity NPC326447
0.8246 Intermediate Similarity NPC322358
0.8241 Intermediate Similarity NPC108875
0.8241 Intermediate Similarity NPC2518
0.8241 Intermediate Similarity NPC38079
0.8235 Intermediate Similarity NPC71853
0.8208 Intermediate Similarity NPC245561
0.8198 Intermediate Similarity NPC149545
0.819 Intermediate Similarity NPC159916
0.819 Intermediate Similarity NPC96705
0.819 Intermediate Similarity NPC152159
0.8182 Intermediate Similarity NPC474476
0.8174 Intermediate Similarity NPC19290
0.8174 Intermediate Similarity NPC33717
0.8167 Intermediate Similarity NPC221798
0.8165 Intermediate Similarity NPC470393
0.8151 Intermediate Similarity NPC311219
0.8142 Intermediate Similarity NPC17693
0.8137 Intermediate Similarity NPC99886
0.8137 Intermediate Similarity NPC8002
0.8137 Intermediate Similarity NPC177844
0.8137 Intermediate Similarity NPC259134
0.8131 Intermediate Similarity NPC52472
0.813 Intermediate Similarity NPC473019
0.813 Intermediate Similarity NPC66246
0.813 Intermediate Similarity NPC170546
0.8125 Intermediate Similarity NPC473809
0.812 Intermediate Similarity NPC61779
0.8113 Intermediate Similarity NPC260000
0.8108 Intermediate Similarity NPC31274
0.8103 Intermediate Similarity NPC45104
0.8103 Intermediate Similarity NPC217423
0.8103 Intermediate Similarity NPC469954
0.8099 Intermediate Similarity NPC165556
0.8087 Intermediate Similarity NPC188907
0.8083 Intermediate Similarity NPC473942
0.8083 Intermediate Similarity NPC141252
0.8083 Intermediate Similarity NPC11799
0.8067 Intermediate Similarity NPC194416
0.8067 Intermediate Similarity NPC177291
0.8065 Intermediate Similarity NPC183348
0.8065 Intermediate Similarity NPC282230
0.8056 Intermediate Similarity NPC51633
0.8053 Intermediate Similarity NPC57879
0.8037 Intermediate Similarity NPC471576
0.8037 Intermediate Similarity NPC280869
0.8037 Intermediate Similarity NPC100870
0.8034 Intermediate Similarity NPC152306
0.8034 Intermediate Similarity NPC265547
0.8034 Intermediate Similarity NPC32298
0.8033 Intermediate Similarity NPC475236
0.8017 Intermediate Similarity NPC107846
0.8016 Intermediate Similarity NPC55147
0.8 Intermediate Similarity NPC15083
0.8 Intermediate Similarity NPC470977
0.8 Intermediate Similarity NPC87563
0.8 Intermediate Similarity NPC470976
0.8 Intermediate Similarity NPC196979
0.8 Intermediate Similarity NPC13495
0.8 Intermediate Similarity NPC227255
0.7983 Intermediate Similarity NPC267064
0.7982 Intermediate Similarity NPC192596
0.7982 Intermediate Similarity NPC199462
0.7967 Intermediate Similarity NPC37512
0.7966 Intermediate Similarity NPC234956
0.7966 Intermediate Similarity NPC299406
0.7966 Intermediate Similarity NPC298796
0.7966 Intermediate Similarity NPC281356
0.7966 Intermediate Similarity NPC54243
0.7966 Intermediate Similarity NPC35744
0.7966 Intermediate Similarity NPC98748
0.7965 Intermediate Similarity NPC141068
0.7963 Intermediate Similarity NPC13755
0.7951 Intermediate Similarity NPC470858
0.7951 Intermediate Similarity NPC2771
0.7951 Intermediate Similarity NPC88403
0.7951 Intermediate Similarity NPC280767
0.7949 Intermediate Similarity NPC263754
0.7949 Intermediate Similarity NPC471498
0.7949 Intermediate Similarity NPC240664
0.7949 Intermediate Similarity NPC471503
0.7949 Intermediate Similarity NPC183154
0.7944 Intermediate Similarity NPC95755
0.7937 Intermediate Similarity NPC175159
0.7931 Intermediate Similarity NPC296526
0.792 Intermediate Similarity NPC109778
0.792 Intermediate Similarity NPC2989
0.792 Intermediate Similarity NPC475102
0.7917 Intermediate Similarity NPC52247
0.7903 Intermediate Similarity NPC2401
0.7899 Intermediate Similarity NPC193193
0.7899 Intermediate Similarity NPC168050
0.7899 Intermediate Similarity NPC31314
0.7891 Intermediate Similarity NPC66705
0.789 Intermediate Similarity NPC300166
0.7886 Intermediate Similarity NPC237868
0.7881 Intermediate Similarity NPC101503
0.7881 Intermediate Similarity NPC124916
0.7874 Intermediate Similarity NPC54503
0.787 Intermediate Similarity NPC171843
0.7869 Intermediate Similarity NPC111088
0.7863 Intermediate Similarity NPC128633
0.7857 Intermediate Similarity NPC472517
0.7857 Intermediate Similarity NPC470392
0.7851 Intermediate Similarity NPC96286
0.7851 Intermediate Similarity NPC248429
0.784 Intermediate Similarity NPC474289
0.784 Intermediate Similarity NPC241354
0.7838 Intermediate Similarity NPC288760
0.7838 Intermediate Similarity NPC8302
0.7833 Intermediate Similarity NPC322569
0.7833 Intermediate Similarity NPC180006
0.7833 Intermediate Similarity NPC235190
0.7833 Intermediate Similarity NPC163200
0.7833 Intermediate Similarity NPC225245
0.783 Intermediate Similarity NPC471581
0.7829 Intermediate Similarity NPC104796
0.7826 Intermediate Similarity NPC266116
0.7823 Intermediate Similarity NPC293387
0.7823 Intermediate Similarity NPC161322
0.7823 Intermediate Similarity NPC223807
0.7805 Intermediate Similarity NPC3221
0.7795 Intermediate Similarity NPC307289
0.7787 Intermediate Similarity NPC472518
0.7787 Intermediate Similarity NPC472888
0.7787 Intermediate Similarity NPC470887
0.7787 Intermediate Similarity NPC315807
0.7778 Intermediate Similarity NPC86774
0.7778 Intermediate Similarity NPC327457
0.7769 Intermediate Similarity NPC201777
0.7769 Intermediate Similarity NPC314329
0.7769 Intermediate Similarity NPC472516
0.7769 Intermediate Similarity NPC187868
0.7769 Intermediate Similarity NPC144418
0.776 Intermediate Similarity NPC2596
0.776 Intermediate Similarity NPC125887
0.776 Intermediate Similarity NPC226661
0.7759 Intermediate Similarity NPC90903
0.7759 Intermediate Similarity NPC279916
0.7759 Intermediate Similarity NPC53953
0.775 Intermediate Similarity NPC246214
0.775 Intermediate Similarity NPC470092
0.775 Intermediate Similarity NPC473290
0.775 Intermediate Similarity NPC471504
0.7748 Intermediate Similarity NPC292792
0.7739 Intermediate Similarity NPC54626
0.7731 Intermediate Similarity NPC471033
0.7731 Intermediate Similarity NPC311091
0.7731 Intermediate Similarity NPC94298
0.7731 Intermediate Similarity NPC27633
0.7731 Intermediate Similarity NPC171023
0.7731 Intermediate Similarity NPC206007
0.7727 Intermediate Similarity NPC84325
0.7724 Intermediate Similarity NPC111347
0.7724 Intermediate Similarity NPC201667
0.7724 Intermediate Similarity NPC73413
0.7712 Intermediate Similarity NPC131192

  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 NPC259554 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
0.8899 High Similarity NPD1241 Discontinued
0.8636 High Similarity NPD5535 Approved
0.8509 High Similarity NPD1894 Discontinued
0.8376 Intermediate Similarity NPD1535 Discovery
0.8362 Intermediate Similarity NPD17 Approved
0.8333 Intermediate Similarity NPD9697 Approved
0.8305 Intermediate Similarity NPD1481 Phase 2
0.8257 Intermediate Similarity NPD3134 Approved
0.825 Intermediate Similarity NPD3267 Approved
0.825 Intermediate Similarity NPD3266 Approved
0.8182 Intermediate Similarity NPD1358 Approved
0.8151 Intermediate Similarity NPD1608 Approved
0.8151 Intermediate Similarity NPD9717 Approved
0.8145 Intermediate Similarity NPD8032 Phase 2
0.8099 Intermediate Similarity NPD2797 Approved
0.8067 Intermediate Similarity NPD1281 Approved
0.8049 Intermediate Similarity NPD2614 Approved
0.7967 Intermediate Similarity NPD454 Approved
0.7966 Intermediate Similarity NPD1651 Approved
0.7966 Intermediate Similarity NPD5585 Approved
0.7946 Intermediate Similarity NPD2684 Approved
0.792 Intermediate Similarity NPD6798 Discontinued
0.792 Intermediate Similarity NPD1296 Phase 2
0.792 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.792 Intermediate Similarity NPD3268 Approved
0.7917 Intermediate Similarity NPD422 Phase 1
0.7903 Intermediate Similarity NPD6832 Phase 2
0.7899 Intermediate Similarity NPD1778 Approved
0.7886 Intermediate Similarity NPD1019 Discontinued
0.7869 Intermediate Similarity NPD1283 Approved
0.7857 Intermediate Similarity NPD6233 Phase 2
0.7857 Intermediate Similarity NPD4062 Phase 3
0.7833 Intermediate Similarity NPD3847 Discontinued
0.7805 Intermediate Similarity NPD1203 Approved
0.7769 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7734 Intermediate Similarity NPD6355 Discontinued
0.7731 Intermediate Similarity NPD9545 Approved
0.7724 Intermediate Similarity NPD196 Phase 1
0.7705 Intermediate Similarity NPD3972 Approved
0.7692 Intermediate Similarity NPD2799 Discontinued
0.7672 Intermediate Similarity NPD821 Approved
0.7672 Intermediate Similarity NPD7843 Approved
0.7667 Intermediate Similarity NPD5691 Approved
0.7661 Intermediate Similarity NPD987 Approved
0.7656 Intermediate Similarity NPD4307 Phase 2
0.7642 Intermediate Similarity NPD4359 Approved
0.7623 Intermediate Similarity NPD1611 Approved
0.7619 Intermediate Similarity NPD1008 Clinical (unspecified phase)
0.76 Intermediate Similarity NPD5647 Approved
0.7581 Intermediate Similarity NPD3225 Approved
0.7581 Intermediate Similarity NPD1876 Approved
0.7576 Intermediate Similarity NPD2355 Clinical (unspecified phase)
0.7576 Intermediate Similarity NPD2353 Approved
0.7559 Intermediate Similarity NPD7095 Approved
0.7557 Intermediate Similarity NPD3748 Approved
0.7544 Intermediate Similarity NPD290 Approved
0.7541 Intermediate Similarity NPD3496 Discontinued
0.7519 Intermediate Similarity NPD3142 Approved
0.7519 Intermediate Similarity NPD2979 Phase 3
0.7519 Intermediate Similarity NPD3140 Approved
0.75 Intermediate Similarity NPD2239 Approved
0.75 Intermediate Similarity NPD411 Approved
0.75 Intermediate Similarity NPD2313 Discontinued
0.75 Intermediate Similarity NPD4476 Approved
0.75 Intermediate Similarity NPD4477 Approved
0.75 Intermediate Similarity NPD2240 Approved
0.7481 Intermediate Similarity NPD1536 Approved
0.7479 Intermediate Similarity NPD7157 Approved
0.7463 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7463 Intermediate Similarity NPD1243 Approved
0.7462 Intermediate Similarity NPD447 Suspended
0.7462 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7462 Intermediate Similarity NPD4618 Approved
0.7462 Intermediate Similarity NPD4622 Approved
0.7459 Intermediate Similarity NPD4626 Approved
0.7456 Intermediate Similarity NPD968 Approved
0.7424 Intermediate Similarity NPD4308 Phase 3
0.7422 Intermediate Similarity NPD5163 Phase 2
0.7417 Intermediate Similarity NPD9493 Approved
0.7414 Intermediate Similarity NPD5451 Approved
0.7388 Intermediate Similarity NPD4534 Discontinued
0.7381 Intermediate Similarity NPD6362 Approved
0.7368 Intermediate Similarity NPD1537 Approved
0.7368 Intermediate Similarity NPD1538 Phase 1
0.7368 Intermediate Similarity NPD1519 Approved
0.7355 Intermediate Similarity NPD5536 Phase 2
0.7353 Intermediate Similarity NPD2354 Approved
0.7353 Intermediate Similarity NPD3887 Approved
0.7348 Intermediate Similarity NPD5688 Approved
0.7348 Intermediate Similarity NPD1521 Approved
0.7348 Intermediate Similarity NPD1520 Approved
0.7348 Intermediate Similarity NPD5689 Approved
0.7333 Intermediate Similarity NPD255 Approved
0.7333 Intermediate Similarity NPD256 Approved
0.7328 Intermediate Similarity NPD1933 Approved
0.7328 Intermediate Similarity NPD1184 Approved
0.7323 Intermediate Similarity NPD2798 Approved
0.7308 Intermediate Similarity NPD4870 Approved
0.7288 Intermediate Similarity NPD228 Approved
0.7287 Intermediate Similarity NPD5746 Approved
0.7287 Intermediate Similarity NPD2598 Clinical (unspecified phase)
0.7279 Intermediate Similarity NPD4110 Phase 3
0.7279 Intermediate Similarity NPD4628 Phase 3
0.7279 Intermediate Similarity NPD3750 Approved
0.7279 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD2653 Approved
0.7273 Intermediate Similarity NPD3596 Phase 2
0.7259 Intermediate Similarity NPD7596 Clinical (unspecified phase)
0.7259 Intermediate Similarity NPD5958 Discontinued
0.7252 Intermediate Similarity NPD4140 Approved
0.725 Intermediate Similarity NPD690 Clinical (unspecified phase)
0.7246 Intermediate Similarity NPD6799 Approved
0.7241 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.7239 Intermediate Similarity NPD1523 Approved
0.7239 Intermediate Similarity NPD2796 Approved
0.7239 Intermediate Similarity NPD2438 Suspended
0.7239 Intermediate Similarity NPD1522 Approved
0.7239 Intermediate Similarity NPD2531 Phase 2
0.7232 Intermediate Similarity NPD1238 Approved
0.7231 Intermediate Similarity NPD3374 Clinical (unspecified phase)
0.7218 Intermediate Similarity NPD7097 Phase 1
0.7206 Intermediate Similarity NPD2976 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD9261 Approved
0.719 Intermediate Similarity NPD6671 Approved
0.7185 Intermediate Similarity NPD6800 Clinical (unspecified phase)
0.7185 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7185 Intermediate Similarity NPD2344 Approved
0.7185 Intermediate Similarity NPD2346 Discontinued
0.7176 Intermediate Similarity NPD5745 Approved
0.7174 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7167 Intermediate Similarity NPD5283 Phase 1
0.7164 Intermediate Similarity NPD7033 Discontinued
0.7154 Intermediate Similarity NPD6580 Approved
0.7154 Intermediate Similarity NPD6581 Approved
0.7154 Intermediate Similarity NPD1548 Phase 1
0.7143 Intermediate Similarity NPD6653 Approved
0.7143 Intermediate Similarity NPD6273 Approved
0.7132 Intermediate Similarity NPD2897 Discontinued
0.7132 Intermediate Similarity NPD2237 Approved
0.7131 Intermediate Similarity NPD9568 Approved
0.713 Intermediate Similarity NPD164 Approved
0.7121 Intermediate Similarity NPD1240 Approved
0.7121 Intermediate Similarity NPD4060 Phase 1
0.7111 Intermediate Similarity NPD2935 Discontinued
0.7111 Intermediate Similarity NPD1501 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD6830 Clinical (unspecified phase)
0.7092 Intermediate Similarity NPD920 Approved
0.7087 Intermediate Similarity NPD3685 Discontinued
0.7083 Intermediate Similarity NPD769 Approved
0.7071 Intermediate Similarity NPD3688 Clinical (unspecified phase)
0.7071 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7071 Intermediate Similarity NPD3146 Approved
0.7064 Intermediate Similarity NPD9365 Approved
0.7059 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD6006 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD6004 Phase 3
0.7059 Intermediate Similarity NPD9490 Approved
0.7059 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD6002 Phase 3
0.7059 Intermediate Similarity NPD6003 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD6005 Phase 3
0.7059 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.705 Intermediate Similarity NPD7440 Discontinued
0.7049 Intermediate Similarity NPD2557 Approved
0.7042 Intermediate Similarity NPD957 Approved
0.704 Intermediate Similarity NPD6516 Phase 2
0.704 Intermediate Similarity NPD5846 Approved
0.7034 Intermediate Similarity NPD2182 Approved
0.7027 Intermediate Similarity NPD2934 Approved
0.7027 Intermediate Similarity NPD2933 Approved
0.7021 Intermediate Similarity NPD2186 Approved
0.7021 Intermediate Similarity NPD5049 Phase 3
0.7016 Intermediate Similarity NPD1182 Approved
0.7015 Intermediate Similarity NPD1607 Approved
0.7007 Intermediate Similarity NPD1549 Phase 2
0.7007 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD1137 Approved
0.7 Intermediate Similarity NPD1139 Approved
0.7 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD9494 Approved
0.6985 Remote Similarity NPD2862 Discontinued
0.6985 Remote Similarity NPD1551 Phase 2
0.6983 Remote Similarity NPD5909 Discontinued
0.6981 Remote Similarity NPD111 Approved
0.6978 Remote Similarity NPD2309 Approved
0.6975 Remote Similarity NPD2067 Discontinued
0.697 Remote Similarity NPD3764 Approved
0.6964 Remote Similarity NPD2860 Approved
0.6964 Remote Similarity NPD2859 Approved
0.6961 Remote Similarity NPD225 Approved
0.6961 Remote Similarity NPD227 Approved
0.6953 Remote Similarity NPD6583 Phase 3
0.6953 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6953 Remote Similarity NPD6582 Phase 2
0.6953 Remote Similarity NPD5327 Phase 3
0.6952 Remote Similarity NPD9491 Approved
0.6949 Remote Similarity NPD9264 Approved
0.6949 Remote Similarity NPD9267 Approved
0.6949 Remote Similarity NPD9263 Approved
0.6944 Remote Similarity NPD6599 Discontinued

  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