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ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC89987

*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
NPT4032 Individual Protein Phospho-N-acetylmuramoyl-pentapeptide-transferase Staphylococcus aureus IC50 = 22.0 nM PMID[533030]
NPT1548 Organism Pseudomonas aeruginosa PAO1 Pseudomonas aeruginosa PAO1 MIC = 64.0 ug.mL-1 PMID[533030]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC = 16.0 ug.mL-1 PMID[533030]

☑ 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 NPC89987 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
0.9148 High Similarity NPC314882
0.9071 High Similarity NPC478006
0.8874 High Similarity NPC314056
0.8852 High Similarity NPC54744
0.8836 High Similarity NPC315467
0.8832 High Similarity NPC64216
0.8798 High Similarity NPC478009
0.8798 High Similarity NPC478010
0.8761 High Similarity NPC478013
0.8667 High Similarity NPC320968
0.866 High Similarity NPC478158
0.8613 High Similarity NPC478012
0.8613 High Similarity NPC478011
0.8598 High Similarity NPC281049
0.8577 High Similarity NPC314176
0.8558 High Similarity NPC473376
0.8545 High Similarity NPC478157
0.8396 Intermediate Similarity NPC162860
0.8373 Intermediate Similarity NPC476874
0.8364 Intermediate Similarity NPC75634
0.8325 Intermediate Similarity NPC475506
0.8302 Intermediate Similarity NPC54420
0.8286 Intermediate Similarity NPC155143
0.8182 Intermediate Similarity NPC473640
0.8143 Intermediate Similarity NPC100321
0.814 Intermediate Similarity NPC107077
0.814 Intermediate Similarity NPC223791
0.8095 Intermediate Similarity NPC171317
0.808 Intermediate Similarity NPC319232
0.808 Intermediate Similarity NPC24370
0.8073 Intermediate Similarity NPC229348
0.8057 Intermediate Similarity NPC293917
0.8036 Intermediate Similarity NPC125597
0.8026 Intermediate Similarity NPC323752
0.801 Intermediate Similarity NPC17059
0.7982 Intermediate Similarity NPC473317
0.7971 Intermediate Similarity NPC213629
0.7934 Intermediate Similarity NPC470497
0.7895 Intermediate Similarity NPC69843
0.7873 Intermediate Similarity NPC313640
0.787 Intermediate Similarity NPC220852
0.7864 Intermediate Similarity NPC228835
0.786 Intermediate Similarity NPC193761
0.7845 Intermediate Similarity NPC28945
0.784 Intermediate Similarity NPC470499
0.7788 Intermediate Similarity NPC235684
0.7788 Intermediate Similarity NPC94752
0.7783 Intermediate Similarity NPC474877
0.7783 Intermediate Similarity NPC475969
0.7783 Intermediate Similarity NPC475859
0.7768 Intermediate Similarity NPC285343
0.7758 Intermediate Similarity NPC471192
0.7756 Intermediate Similarity NPC11126
0.7756 Intermediate Similarity NPC126709
0.7756 Intermediate Similarity NPC248041
0.7756 Intermediate Similarity NPC283219
0.7741 Intermediate Similarity NPC477630
0.7741 Intermediate Similarity NPC477635
0.7739 Intermediate Similarity NPC470729
0.7739 Intermediate Similarity NPC326363
0.7739 Intermediate Similarity NPC477175
0.7739 Intermediate Similarity NPC470730
0.7739 Intermediate Similarity NPC477176
0.7735 Intermediate Similarity NPC478029
0.7725 Intermediate Similarity NPC478028
0.7724 Intermediate Similarity NPC242872
0.7724 Intermediate Similarity NPC263117
0.7724 Intermediate Similarity NPC125181
0.772 Intermediate Similarity NPC321939
0.7719 Intermediate Similarity NPC474196
0.7716 Intermediate Similarity NPC63279
0.7714 Intermediate Similarity NPC321708
0.7709 Intermediate Similarity NPC155444
0.7707 Intermediate Similarity NPC14113
0.7707 Intermediate Similarity NPC145885
0.7707 Intermediate Similarity NPC84827
0.7706 Intermediate Similarity NPC477177
0.7703 Intermediate Similarity NPC471194
0.7703 Intermediate Similarity NPC315555
0.7703 Intermediate Similarity NPC471193
0.7703 Intermediate Similarity NPC6865
0.7703 Intermediate Similarity NPC153980
0.7696 Intermediate Similarity NPC191382
0.7696 Intermediate Similarity NPC56109
0.7689 Intermediate Similarity NPC477714
0.7682 Intermediate Similarity NPC297642
0.7675 Intermediate Similarity NPC475271
0.7672 Intermediate Similarity NPC165743
0.7659 Intermediate Similarity NPC267885
0.7658 Intermediate Similarity NPC72956
0.765 Intermediate Similarity NPC300183
0.7644 Intermediate Similarity NPC477715
0.7644 Intermediate Similarity NPC472285
0.7644 Intermediate Similarity NPC238945
0.7642 Intermediate Similarity NPC117244
0.7642 Intermediate Similarity NPC473763
0.7636 Intermediate Similarity NPC323927
0.7633 Intermediate Similarity NPC91179
0.7623 Intermediate Similarity NPC207020
0.7617 Intermediate Similarity NPC294693
0.7611 Intermediate Similarity NPC475736
0.761 Intermediate Similarity NPC203468
0.761 Intermediate Similarity NPC110500
0.761 Intermediate Similarity NPC149155
0.7607 Intermediate Similarity NPC325976
0.756 Intermediate Similarity NPC469358
0.7545 Intermediate Similarity NPC31385
0.7545 Intermediate Similarity NPC75726
0.7545 Intermediate Similarity NPC110602
0.7544 Intermediate Similarity NPC474195
0.7531 Intermediate Similarity NPC477109
0.7531 Intermediate Similarity NPC477107
0.7531 Intermediate Similarity NPC477108
0.7524 Intermediate Similarity NPC165495
0.7523 Intermediate Similarity NPC127677
0.7522 Intermediate Similarity NPC476114
0.7512 Intermediate Similarity NPC149708
0.7511 Intermediate Similarity NPC322135
0.7511 Intermediate Similarity NPC277350
0.75 Intermediate Similarity NPC315804
0.75 Intermediate Similarity NPC313804
0.749 Intermediate Similarity NPC17487
0.749 Intermediate Similarity NPC201831
0.7488 Intermediate Similarity NPC188387
0.7488 Intermediate Similarity NPC163421
0.7477 Intermediate Similarity NPC46225
0.7468 Intermediate Similarity NPC100547
0.7456 Intermediate Similarity NPC82070
0.7436 Intermediate Similarity NPC95240
0.7436 Intermediate Similarity NPC223409
0.7429 Intermediate Similarity NPC71037
0.7425 Intermediate Similarity NPC304307
0.7425 Intermediate Similarity NPC34580
0.7425 Intermediate Similarity NPC124920
0.7425 Intermediate Similarity NPC476491
0.7425 Intermediate Similarity NPC261251
0.7425 Intermediate Similarity NPC118559
0.7418 Intermediate Similarity NPC14812
0.7417 Intermediate Similarity NPC295452
0.7417 Intermediate Similarity NPC171393
0.7416 Intermediate Similarity NPC219336
0.7415 Intermediate Similarity NPC323198
0.7415 Intermediate Similarity NPC78020
0.7412 Intermediate Similarity NPC79386
0.7404 Intermediate Similarity NPC14288
0.7395 Intermediate Similarity NPC243716
0.7391 Intermediate Similarity NPC314603
0.7389 Intermediate Similarity NPC151976
0.7385 Intermediate Similarity NPC262898
0.7382 Intermediate Similarity NPC214142
0.7381 Intermediate Similarity NPC469896
0.738 Intermediate Similarity NPC174788
0.7373 Intermediate Similarity NPC54803
0.7373 Intermediate Similarity NPC321592
0.7368 Intermediate Similarity NPC183662
0.7368 Intermediate Similarity NPC15573
0.7368 Intermediate Similarity NPC470731
0.7368 Intermediate Similarity NPC217372
0.7368 Intermediate Similarity NPC470732
0.7368 Intermediate Similarity NPC204491
0.7366 Intermediate Similarity NPC258062
0.7366 Intermediate Similarity NPC54988
0.7364 Intermediate Similarity NPC82472
0.7359 Intermediate Similarity NPC474896
0.7359 Intermediate Similarity NPC2395
0.735 Intermediate Similarity NPC244536
0.7348 Intermediate Similarity NPC52254
0.7345 Intermediate Similarity NPC54981
0.7343 Intermediate Similarity NPC470498
0.7342 Intermediate Similarity NPC98715
0.7339 Intermediate Similarity NPC179701
0.7339 Intermediate Similarity NPC235885
0.7328 Intermediate Similarity NPC31097
0.7324 Intermediate Similarity NPC62510
0.7321 Intermediate Similarity NPC88008
0.7321 Intermediate Similarity NPC225821
0.7319 Intermediate Similarity NPC33949
0.7318 Intermediate Similarity NPC477633
0.7316 Intermediate Similarity NPC272174
0.7304 Intermediate Similarity NPC303658
0.7302 Intermediate Similarity NPC175474
0.7299 Intermediate Similarity NPC16659
0.7292 Intermediate Similarity NPC470784
0.7289 Intermediate Similarity NPC314957
0.7286 Intermediate Similarity NPC111275
0.7285 Intermediate Similarity NPC315491
0.7285 Intermediate Similarity NPC45459
0.7285 Intermediate Similarity NPC214428
0.7282 Intermediate Similarity NPC474561
0.7282 Intermediate Similarity NPC49954
0.7282 Intermediate Similarity NPC160105
0.7276 Intermediate Similarity NPC477634
0.7273 Intermediate Similarity NPC469938
0.7269 Intermediate Similarity NPC82370
0.7269 Intermediate Similarity NPC284888
0.7268 Intermediate Similarity NPC311276
0.7265 Intermediate Similarity NPC476115
0.7261 Intermediate Similarity NPC312645
0.7257 Intermediate Similarity NPC271862
0.7257 Intermediate Similarity NPC477548

  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 NPC89987 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
0.8357 Intermediate Similarity NPD7809 Clinical (unspecified phase)
0.8302 Intermediate Similarity NPD8493 Clinical (unspecified phase)
0.8295 Intermediate Similarity NPD8406 Clinical (unspecified phase)
0.8287 Intermediate Similarity NPD7971 Clinical (unspecified phase)
0.8287 Intermediate Similarity NPD7970 Approved
0.8152 Intermediate Similarity NPD7903 Clinical (unspecified phase)
0.8148 Intermediate Similarity NPD8013 Clinical (unspecified phase)
0.8148 Intermediate Similarity NPD7470 Discontinued
0.8057 Intermediate Similarity NPD7621 Clinical (unspecified phase)
0.7873 Intermediate Similarity NPD8112 Clinical (unspecified phase)
0.787 Intermediate Similarity NPD8272 Phase 2
0.7783 Intermediate Similarity NPD7944 Discontinued
0.7729 Intermediate Similarity NPD2095 Phase 2
0.7729 Intermediate Similarity NPD2092 Phase 2
0.7729 Intermediate Similarity NPD2094 Phase 2
0.7703 Intermediate Similarity NPD7594 Clinical (unspecified phase)
0.7696 Intermediate Similarity NPD7781 Approved
0.7696 Intermediate Similarity NPD7780 Approved
0.7692 Intermediate Similarity NPD2096 Phase 2
0.7692 Intermediate Similarity NPD2091 Phase 2
0.7689 Intermediate Similarity NPD8405 Clinical (unspecified phase)
0.7644 Intermediate Similarity NPD5728 Clinical (unspecified phase)
0.7613 Intermediate Similarity NPD7998 Clinical (unspecified phase)
0.761 Intermediate Similarity NPD482 Approved
0.7576 Intermediate Similarity NPD7730 Approved
0.7576 Intermediate Similarity NPD7731 Approved
0.7573 Intermediate Similarity NPD749 Clinical (unspecified phase)
0.7564 Intermediate Similarity NPD7791 Approved
0.7564 Intermediate Similarity NPD7790 Approved
0.7564 Intermediate Similarity NPD7953 Approved
0.7564 Intermediate Similarity NPD7952 Approved
0.7564 Intermediate Similarity NPD7950 Approved
0.7564 Intermediate Similarity NPD7951 Approved
0.7564 Intermediate Similarity NPD7789 Approved
0.7521 Intermediate Similarity NPD8119 Discontinued
0.7511 Intermediate Similarity NPD7824 Approved
0.75 Intermediate Similarity NPD7818 Clinical (unspecified phase)
0.7489 Intermediate Similarity NPD7271 Approved
0.7489 Intermediate Similarity NPD8271 Discontinued
0.7476 Intermediate Similarity NPD750 Phase 2
0.7438 Intermediate Similarity NPD8250 Phase 2
0.7432 Intermediate Similarity NPD7957 Phase 1
0.7432 Intermediate Similarity NPD6732 Clinical (unspecified phase)
0.7432 Intermediate Similarity NPD4862 Clinical (unspecified phase)
0.7432 Intermediate Similarity NPD7958 Clinical (unspecified phase)
0.7421 Intermediate Similarity NPD8072 Approved
0.7404 Intermediate Similarity NPD8372 Clinical (unspecified phase)
0.7399 Intermediate Similarity NPD6838 Clinical (unspecified phase)
0.7399 Intermediate Similarity NPD8322 Phase 2
0.7389 Intermediate Similarity NPD8093 Discontinued
0.7382 Intermediate Similarity NPD7711 Discontinued
0.7378 Intermediate Similarity NPD7825 Clinical (unspecified phase)
0.7376 Intermediate Similarity NPD5721 Clinical (unspecified phase)
0.7376 Intermediate Similarity NPD8073 Approved
0.7366 Intermediate Similarity NPD7947 Clinical (unspecified phase)
0.7357 Intermediate Similarity NPD8094 Discontinued
0.7354 Intermediate Similarity NPD7001 Phase 3
0.735 Intermediate Similarity NPD4086 Phase 1
0.733 Intermediate Similarity NPD7817 Phase 1
0.7309 Intermediate Similarity NPD7712 Clinical (unspecified phase)
0.7309 Intermediate Similarity NPD8169 Discontinued
0.7308 Intermediate Similarity NPD7603 Discontinued
0.7299 Intermediate Similarity NPD6595 Phase 3
0.7294 Intermediate Similarity NPD7619 Phase 3
0.7294 Intermediate Similarity NPD7618 Phase 3
0.7289 Intermediate Similarity NPD2509 Approved
0.7289 Intermediate Similarity NPD2510 Approved
0.7285 Intermediate Similarity NPD484 Approved
0.7281 Intermediate Similarity NPD6665 Discontinued
0.7277 Intermediate Similarity NPD6165 Phase 2
0.7277 Intermediate Similarity NPD6164 Phase 2
0.7265 Intermediate Similarity NPD5487 Phase 1
0.7254 Intermediate Similarity NPD8375 Approved
0.7244 Intermediate Similarity NPD8410 Clinical (unspecified phase)
0.724 Intermediate Similarity NPD6248 Phase 2
0.724 Intermediate Similarity NPD6249 Phase 2
0.7237 Intermediate Similarity NPD3917 Approved
0.7237 Intermediate Similarity NPD8458 Clinical (unspecified phase)
0.7237 Intermediate Similarity NPD3918 Approved
0.7237 Intermediate Similarity NPD3916 Clinical (unspecified phase)
0.7232 Intermediate Similarity NPD5901 Discontinued
0.7227 Intermediate Similarity NPD6664 Approved
0.7225 Intermediate Similarity NPD4900 Clinical (unspecified phase)
0.7207 Intermediate Similarity NPD4601 Approved
0.7207 Intermediate Similarity NPD4600 Approved
0.7205 Intermediate Similarity NPD8488 Clinical (unspecified phase)
0.7195 Intermediate Similarity NPD8371 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD3915 Approved
0.7161 Intermediate Similarity NPD8289 Discontinued
0.7143 Intermediate Similarity NPD8110 Clinical (unspecified phase)
0.7131 Intermediate Similarity NPD8292 Phase 2
0.7131 Intermediate Similarity NPD8430 Approved
0.7129 Intermediate Similarity NPD4184 Clinical (unspecified phase)
0.7124 Intermediate Similarity NPD4901 Clinical (unspecified phase)
0.7112 Intermediate Similarity NPD8000 Clinical (unspecified phase)
0.7111 Intermediate Similarity NPD2121 Clinical (unspecified phase)
0.7106 Intermediate Similarity NPD8356 Approved
0.7087 Intermediate Similarity NPD7573 Discontinued
0.7085 Intermediate Similarity NPD5665 Clinical (unspecified phase)
0.708 Intermediate Similarity NPD5426 Phase 3
0.7076 Intermediate Similarity NPD7716 Approved
0.7076 Intermediate Similarity NPD6753 Phase 1
0.7076 Intermediate Similarity NPD7717 Approved
0.7076 Intermediate Similarity NPD6752 Phase 1
0.7071 Intermediate Similarity NPD8374 Phase 3
0.7069 Intermediate Similarity NPD3389 Approved
0.7069 Intermediate Similarity NPD3394 Approved
0.7069 Intermediate Similarity NPD3393 Approved
0.7059 Intermediate Similarity NPD4602 Approved
0.7054 Intermediate Similarity NPD4500 Approved
0.7054 Intermediate Similarity NPD4501 Approved
0.7045 Intermediate Similarity NPD8291 Clinical (unspecified phase)
0.7039 Intermediate Similarity NPD8258 Clinical (unspecified phase)
0.7039 Intermediate Similarity NPD8257 Approved
0.7039 Intermediate Similarity NPD8256 Approved
0.7039 Intermediate Similarity NPD7823 Clinical (unspecified phase)
0.7033 Intermediate Similarity NPD8421 Discontinued
0.7032 Intermediate Similarity NPD4499 Approved
0.7031 Intermediate Similarity NPD3968 Approved
0.7025 Intermediate Similarity NPD8329 Phase 3
0.7022 Intermediate Similarity NPD7727 Phase 2
0.7018 Intermediate Similarity NPD3961 Discontinued
0.7018 Intermediate Similarity NPD8431 Approved
0.7017 Intermediate Similarity NPD8075 Discontinued
0.7009 Intermediate Similarity NPD4079 Approved
0.7009 Intermediate Similarity NPD4076 Approved
0.7004 Intermediate Similarity NPD8114 Approved
0.7004 Intermediate Similarity NPD8115 Approved
0.7 Intermediate Similarity NPD5072 Discontinued
0.6996 Remote Similarity NPD6206 Phase 1
0.6995 Remote Similarity NPD8022 Clinical (unspecified phase)
0.6986 Remote Similarity NPD4334 Discontinued
0.6979 Remote Similarity NPD4555 Clinical (unspecified phase)
0.6978 Remote Similarity NPD6479 Discontinued
0.6966 Remote Similarity NPD8326 Phase 3
0.6966 Remote Similarity NPD8325 Phase 3
0.6966 Remote Similarity NPD8327 Clinical (unspecified phase)
0.6963 Remote Similarity NPD3506 Approved
0.6963 Remote Similarity NPD3505 Approved
0.6963 Remote Similarity NPD2144 Approved
0.6962 Remote Similarity NPD7689 Approved
0.696 Remote Similarity NPD6176 Phase 1
0.6948 Remote Similarity NPD4128 Approved
0.6944 Remote Similarity NPD8408 Discontinued
0.6943 Remote Similarity NPD3411 Phase 2
0.6943 Remote Similarity NPD3410 Approved
0.6941 Remote Similarity NPD6141 Clinical (unspecified phase)
0.6936 Remote Similarity NPD6578 Clinical (unspecified phase)
0.6933 Remote Similarity NPD6173 Approved
0.6933 Remote Similarity NPD6661 Clinical (unspecified phase)
0.6933 Remote Similarity NPD3800 Clinical (unspecified phase)
0.693 Remote Similarity NPD8386 Phase 2
0.6929 Remote Similarity NPD7589 Clinical (unspecified phase)
0.6927 Remote Similarity NPD6610 Clinical (unspecified phase)
0.6926 Remote Similarity NPD7465 Suspended
0.6923 Remote Similarity NPD3785 Clinical (unspecified phase)
0.6923 Remote Similarity NPD3353 Approved
0.6923 Remote Similarity NPD5612 Discontinued
0.692 Remote Similarity NPD7948 Phase 1
0.692 Remote Similarity NPD4558 Phase 2
0.692 Remote Similarity NPD5003 Discontinued
0.6919 Remote Similarity NPD2844 Phase 3
0.6916 Remote Similarity NPD5486 Discontinued
0.6913 Remote Similarity NPD7666 Phase 3
0.6913 Remote Similarity NPD7665 Phase 2
0.6911 Remote Similarity NPD2921 Clinical (unspecified phase)
0.6906 Remote Similarity NPD8641 Approved
0.6901 Remote Similarity NPD7688 Phase 1
0.69 Remote Similarity NPD3967 Approved
0.6889 Remote Similarity NPD53 Approved
0.6889 Remote Similarity NPD7778 Approved
0.6889 Remote Similarity NPD7777 Approved
0.6883 Remote Similarity NPD7576 Discontinued
0.6872 Remote Similarity NPD4174 Clinical (unspecified phase)
0.687 Remote Similarity NPD6154 Approved
0.687 Remote Similarity NPD1392 Approved
0.6866 Remote Similarity NPD3178 Discontinued
0.6866 Remote Similarity NPD3038 Discontinued
0.6864 Remote Similarity NPD3486 Clinical (unspecified phase)
0.6858 Remote Similarity NPD7000 Clinical (unspecified phase)
0.6858 Remote Similarity NPD6999 Discontinued
0.6853 Remote Similarity NPD8321 Discontinued
0.6849 Remote Similarity NPD6557 Phase 2
0.6844 Remote Similarity NPD2880 Discontinued
0.6844 Remote Similarity NPD7558 Phase 2
0.6842 Remote Similarity NPD6268 Phase 1
0.6842 Remote Similarity NPD6269 Clinical (unspecified phase)
0.684 Remote Similarity NPD5069 Clinical (unspecified phase)
0.6838 Remote Similarity NPD7557 Clinical (unspecified phase)
0.6835 Remote Similarity NPD5596 Phase 2
0.6833 Remote Similarity NPD2152 Clinical (unspecified phase)
0.6826 Remote Similarity NPD5458 Discontinued
0.6824 Remote Similarity NPD8255 Phase 2
0.682 Remote Similarity NPD6824 Clinical (unspecified phase)
0.682 Remote Similarity NPD8464 Clinical (unspecified phase)
0.6818 Remote Similarity NPD706 Phase 1
0.6818 Remote Similarity NPD7026 Phase 2
0.6818 Remote Similarity NPD7888 Approved
0.6818 Remote Similarity NPD7887 Approved
0.6816 Remote Similarity NPD7502 Clinical (unspecified phase)

  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