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: NPC313897

*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
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 58.0 nM PMID[558936]
NPT65 Cell Line HepG2 Homo sapiens Potency n.a. 8912.5 nM PMID[558936]
NPT154 Individual Protein Mothers against decapentaplegic homolog 3 Homo sapiens Potency n.a. 89.1 nM PMID[558936]
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 0.7534 nM PMID[558937]
NPT367 Cell Line MDA-N Homo sapiens GI50 n.a. 229.09 nM PMID[558937]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 225.42 nM PMID[558937]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 1.253 nM PMID[558937]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 0.5741 nM PMID[558937]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 0.4898 nM PMID[558937]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 0.5702 nM PMID[558937]
NPT90 Cell Line DU-145 Homo sapiens GI50 n.a. 190.11 nM PMID[558937]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 1.143 nM PMID[558937]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 0.8492 nM PMID[558937]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 0.6792 nM PMID[558937]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 43.65 nM PMID[558937]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 0.2477 nM PMID[558937]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 0.6053 nM PMID[558937]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 12.05 nM PMID[558937]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 0.4529 nM PMID[558937]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 4.027 nM PMID[558937]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 0.5781 nM PMID[558937]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 0.4613 nM PMID[558937]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 1.991 nM PMID[558937]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 0.5636 nM PMID[558937]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 n.a. 181.55 nM PMID[558937]
NPT572 Cell Line DMS-273 Homo sapiens GI50 n.a. 0.1327 nM PMID[558937]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 425.6 nM PMID[558937]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 179.47 nM PMID[558937]
NPT573 Cell Line M19-MEL Homo sapiens GI50 n.a. 0.2109 nM PMID[558937]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 0.5395 nM PMID[558937]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 0.5754 nM PMID[558937]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 0.6637 nM PMID[558937]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 191.43 nM PMID[558937]
NPT574 Cell Line XF498 Homo sapiens GI50 n.a. 0.1722 nM PMID[558937]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 1.694 nM PMID[558937]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 0.5248 nM PMID[558937]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 0.492 nM PMID[558937]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 0.5082 nM PMID[558937]
NPT457 Cell Line BT-549 Homo sapiens GI50 n.a. 207.01 nM PMID[558937]
NPT168 Cell Line P388 Mus musculus GI50 n.a. 0.2109 nM PMID[558937]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 5.794 nM PMID[558937]
NPT575 Cell Line KM-20L2 Homo sapiens GI50 n.a. 0.1656 nM PMID[558937]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 0.1799 nM PMID[558937]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 0.5521 nM PMID[558937]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 0.4406 nM PMID[558937]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 0.4786 nM PMID[558937]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 65.31 nM PMID[558937]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 1.746 nM PMID[558937]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 3.589 nM PMID[558937]
NPT306 Cell Line PC-3 Homo sapiens GI50 n.a. 183.23 nM PMID[558937]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 23.39 nM PMID[558937]
NPT576 Cell Line DMS-114 Homo sapiens GI50 n.a. 0.4159 nM PMID[558937]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 0.6714 nM PMID[558937]
NPT396 Cell Line T47D Homo sapiens GI50 n.a. 319.89 nM PMID[558937]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 0.5408 nM PMID[558937]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 0.5188 nM PMID[558937]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 0.4721 nM PMID[558937]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 224.39 nM PMID[558937]
NPT552 Cell Line P388/ADR Mus musculus GI50 n.a. 1.282 nM PMID[558937]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 0.6039 nM PMID[558937]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 0.5082 nM PMID[558937]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 172.19 nM PMID[558937]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 224.91 nM PMID[558937]
NPT578 Cell Line SNB-78 Homo sapiens GI50 n.a. 0.1479 nM PMID[558937]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 0.6053 nM PMID[558937]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 56.75 nM PMID[558937]
NPT579 Cell Line DLD-1 Homo sapiens GI50 n.a. 20.46 nM PMID[558937]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 0.5546 nM PMID[558937]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 0.5521 nM PMID[558937]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 31.55 nM PMID[558937]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 0.877 nM PMID[558937]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 0.4721 nM PMID[558937]
NPT732 Cell Line HOP-18 Homo sapiens GI50 n.a. 0.1641 nM PMID[558937]
NPT738 Cell Line SN12K1 Homo sapiens GI50 n.a. 5.309 nM PMID[558937]
NPT10 Individual Protein Geminin Homo sapiens Potency n.a. 5.2 nM PMID[558936]
NPT159 Individual Protein Aberrant vpr protein Human immunodeficiency virus 1 Potency n.a. 2818.4 nM PMID[558936]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 183.6 nM PMID[558936]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 145.8 nM PMID[558936]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 13.0 nM PMID[558936]
NPT2 Others Unspecified Potency n.a. 730.8 nM PMID[558936]
NPT2 Others Unspecified Potency n.a. 316.2 nM PMID[558936]
NPT2 Others Unspecified Potency n.a. 163.6 nM PMID[558936]
NPT2 Others Unspecified Potency n.a. 39810.7 nM PMID[558936]
NPT2 Others Unspecified Potency n.a. 11.6 nM PMID[558936]
NPT2 Others Unspecified Potency n.a. 11220.2 nM PMID[558936]
NPT2 Others Unspecified Potency n.a. 2511.9 nM PMID[558936]

☑ 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 NPC313897 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
0.883 High Similarity NPC313514
0.8125 Intermediate Similarity NPC309832
0.8121 Intermediate Similarity NPC239737
0.8063 Intermediate Similarity NPC189068
0.8012 Intermediate Similarity NPC219313
0.8 Intermediate Similarity NPC21448
0.8 Intermediate Similarity NPC107374
0.8 Intermediate Similarity NPC156461
0.795 Intermediate Similarity NPC164665
0.7901 Intermediate Similarity NPC269827
0.7875 Intermediate Similarity NPC229974
0.7831 Intermediate Similarity NPC212551
0.7831 Intermediate Similarity NPC302778
0.7798 Intermediate Similarity NPC93365
0.775 Intermediate Similarity NPC161659
0.775 Intermediate Similarity NPC317821
0.775 Intermediate Similarity NPC209525
0.7738 Intermediate Similarity NPC224076
0.7711 Intermediate Similarity NPC185991
0.7711 Intermediate Similarity NPC85689
0.7711 Intermediate Similarity NPC211025
0.7701 Intermediate Similarity NPC290959
0.7688 Intermediate Similarity NPC129756
0.7679 Intermediate Similarity NPC174802
0.7665 Intermediate Similarity NPC472816
0.7665 Intermediate Similarity NPC321814
0.7654 Intermediate Similarity NPC314152
0.7647 Intermediate Similarity NPC195140
0.7625 Intermediate Similarity NPC33996
0.7619 Intermediate Similarity NPC130586
0.7619 Intermediate Similarity NPC164952
0.7588 Intermediate Similarity NPC226245
0.7584 Intermediate Similarity NPC189261
0.756 Intermediate Similarity NPC207633
0.753 Intermediate Similarity NPC121222
0.7527 Intermediate Similarity NPC24589
0.75 Intermediate Similarity NPC161224
0.75 Intermediate Similarity NPC282458
0.75 Intermediate Similarity NPC78941
0.7485 Intermediate Similarity NPC316618
0.7456 Intermediate Similarity NPC328479
0.7381 Intermediate Similarity NPC136349
0.7371 Intermediate Similarity NPC323091
0.7337 Intermediate Similarity NPC150853
0.7333 Intermediate Similarity NPC326529
0.7293 Intermediate Similarity NPC319100
0.7293 Intermediate Similarity NPC324198
0.7288 Intermediate Similarity NPC325906
0.7284 Intermediate Similarity NPC320818
0.7283 Intermediate Similarity NPC54320
0.7283 Intermediate Similarity NPC311197
0.7283 Intermediate Similarity NPC313754
0.7232 Intermediate Similarity NPC324484
0.7225 Intermediate Similarity NPC52238
0.7207 Intermediate Similarity NPC326082
0.7092 Intermediate Similarity NPC5802
0.7056 Intermediate Similarity NPC157821
0.7041 Intermediate Similarity NPC276373
0.7 Intermediate Similarity NPC261595
0.6961 Remote Similarity NPC321458
0.6961 Remote Similarity NPC324033
0.689 Remote Similarity NPC57279
0.6867 Remote Similarity NPC61198
0.6857 Remote Similarity NPC321052
0.6807 Remote Similarity NPC262926
0.678 Remote Similarity NPC472834
0.6768 Remote Similarity NPC246193
0.6744 Remote Similarity NPC274384
0.6744 Remote Similarity NPC89147
0.6744 Remote Similarity NPC160666
0.6647 Remote Similarity NPC319221
0.6628 Remote Similarity NPC74306
0.6628 Remote Similarity NPC315642
0.6609 Remote Similarity NPC64705
0.6609 Remote Similarity NPC232408
0.659 Remote Similarity NPC211820
0.659 Remote Similarity NPC251233
0.6588 Remote Similarity NPC250178
0.6587 Remote Similarity NPC324009
0.6573 Remote Similarity NPC473646
0.657 Remote Similarity NPC186619
0.6552 Remote Similarity NPC177169
0.6552 Remote Similarity NPC317746
0.6552 Remote Similarity NPC103388
0.6494 Remote Similarity NPC318590
0.6494 Remote Similarity NPC217656
0.6491 Remote Similarity NPC30326
0.6467 Remote Similarity NPC14590
0.6417 Remote Similarity NPC168702
0.6417 Remote Similarity NPC125659
0.6369 Remote Similarity NPC4837
0.6369 Remote Similarity NPC312187
0.6364 Remote Similarity NPC33382
0.6364 Remote Similarity NPC21461
0.6348 Remote Similarity NPC244700
0.63 Remote Similarity NPC313504
0.6288 Remote Similarity NPC314774
0.6288 Remote Similarity NPC315126
0.6278 Remote Similarity NPC326694
0.6272 Remote Similarity NPC287876
0.6271 Remote Similarity NPC89139
0.6264 Remote Similarity NPC296437
0.6263 Remote Similarity NPC222174
0.6237 Remote Similarity NPC321393
0.6229 Remote Similarity NPC470266
0.6213 Remote Similarity NPC14330
0.6205 Remote Similarity NPC158055
0.6205 Remote Similarity NPC473585
0.6176 Remote Similarity NPC104011
0.6162 Remote Similarity NPC265111
0.6159 Remote Similarity NPC327579
0.6158 Remote Similarity NPC476433
0.6158 Remote Similarity NPC476528
0.6154 Remote Similarity NPC18335
0.6154 Remote Similarity NPC107160
0.6147 Remote Similarity NPC324815
0.6134 Remote Similarity NPC164845
0.6124 Remote Similarity NPC476520
0.6124 Remote Similarity NPC476522
0.6124 Remote Similarity NPC476013
0.6124 Remote Similarity NPC474986
0.6111 Remote Similarity NPC476408
0.6108 Remote Similarity NPC472833
0.6089 Remote Similarity NPC476521
0.6037 Remote Similarity NPC68938
0.6011 Remote Similarity NPC18308
0.6011 Remote Similarity NPC472832
0.5951 Remote Similarity NPC313547
0.5865 Remote Similarity NPC208751
0.5858 Remote Similarity NPC5707
0.5851 Remote Similarity NPC150447
0.5849 Remote Similarity NPC476564
0.5818 Remote Similarity NPC238945
0.5814 Remote Similarity NPC180462
0.5789 Remote Similarity NPC248007
0.5759 Remote Similarity NPC87981
0.5759 Remote Similarity NPC174114
0.5749 Remote Similarity NPC189314
0.5733 Remote Similarity NPC64216
0.5677 Remote Similarity NPC69843
0.5658 Remote Similarity NPC476492
0.5628 Remote Similarity NPC8590
0.5622 Remote Similarity NPC477119
0.5614 Remote Similarity NPC139776

  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 NPC313897 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
0.883 High Similarity NPD7138 Phase 2
0.8571 High Similarity NPD2646 Discontinued
0.8344 Intermediate Similarity NPD2624 Phase 2
0.8272 Intermediate Similarity NPD1369 Phase 2
0.8166 Intermediate Similarity NPD2647 Phase 3
0.816 Intermediate Similarity NPD3107 Discontinued
0.816 Intermediate Similarity NPD1750 Clinical (unspecified phase)
0.8034 Intermediate Similarity NPD5682 Phase 3
0.8034 Intermediate Similarity NPD5684 Clinical (unspecified phase)
0.8034 Intermediate Similarity NPD5683 Clinical (unspecified phase)
0.8012 Intermediate Similarity NPD1732 Phase 3
0.8 Intermediate Similarity NPD249 Approved
0.8 Intermediate Similarity NPD250 Approved
0.7931 Intermediate Similarity NPD5666 Phase 2
0.7901 Intermediate Similarity NPD195 Approved
0.7901 Intermediate Similarity NPD186 Discovery
0.7798 Intermediate Similarity NPD546 Clinical (unspecified phase)
0.7791 Intermediate Similarity NPD7988 Suspended
0.7738 Intermediate Similarity NPD169 Phase 2
0.7711 Intermediate Similarity NPD283 Approved
0.7679 Intermediate Similarity NPD339 Approved
0.7654 Intermediate Similarity NPD185 Approved
0.7619 Intermediate Similarity NPD242 Approved
0.7619 Intermediate Similarity NPD338 Approved
0.7561 Intermediate Similarity NPD166 Approved
0.7531 Intermediate Similarity NPD193 Suspended
0.7455 Intermediate Similarity NPD7158 Phase 1
0.7414 Intermediate Similarity NPD3083 Approved
0.7381 Intermediate Similarity NPD548 Clinical (unspecified phase)
0.7293 Intermediate Similarity NPD4171 Clinical (unspecified phase)
0.7288 Intermediate Similarity NPD1777 Approved
0.7288 Intermediate Similarity NPD1776 Approved
0.7283 Intermediate Similarity NPD217 Approved
0.7283 Intermediate Similarity NPD216 Approved
0.7283 Intermediate Similarity NPD219 Phase 3
0.7283 Intermediate Similarity NPD220 Clinical (unspecified phase)
0.7283 Intermediate Similarity NPD218 Approved
0.7278 Intermediate Similarity NPD870 Clinical (unspecified phase)
0.7258 Intermediate Similarity NPD6417 Clinical (unspecified phase)
0.7174 Intermediate Similarity NPD4716 Approved
0.7135 Intermediate Similarity NPD3708 Phase 2
0.7135 Intermediate Similarity NPD4744 Clinical (unspecified phase)
0.711 Intermediate Similarity NPD213 Clinical (unspecified phase)
0.711 Intermediate Similarity NPD214 Approved
0.7107 Intermediate Similarity NPD2965 Clinical (unspecified phase)
0.709 Intermediate Similarity NPD2632 Approved
0.709 Intermediate Similarity NPD2630 Approved
0.709 Intermediate Similarity NPD2631 Clinical (unspecified phase)
0.7081 Intermediate Similarity NPD248 Discontinued
0.7071 Intermediate Similarity NPD2877 Clinical (unspecified phase)
0.7071 Intermediate Similarity NPD2876 Phase 3
0.7065 Intermediate Similarity NPD1412 Clinical (unspecified phase)
0.7062 Intermediate Similarity NPD516 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD2824 Phase 2
0.7 Intermediate Similarity NPD247 Clinical (unspecified phase)
0.6968 Remote Similarity NPD1692 Approved
0.6905 Remote Similarity NPD549 Approved
0.6867 Remote Similarity NPD252 Clinical (unspecified phase)
0.6806 Remote Similarity NPD7502 Clinical (unspecified phase)
0.678 Remote Similarity NPD2903 Clinical (unspecified phase)
0.678 Remote Similarity NPD2902 Phase 2
0.6768 Remote Similarity NPD9632 Phase 3
0.6761 Remote Similarity NPD536 Clinical (unspecified phase)
0.6707 Remote Similarity NPD9633 Phase 3
0.6705 Remote Similarity NPD7842 Phase 2
0.6628 Remote Similarity NPD582 Approved
0.6615 Remote Similarity NPD4054 Clinical (unspecified phase)
0.6607 Remote Similarity NPD194 Clinical (unspecified phase)
0.6578 Remote Similarity NPD8250 Phase 2
0.6575 Remote Similarity NPD4074 Clinical (unspecified phase)
0.6573 Remote Similarity NPD231 Clinical (unspecified phase)
0.6571 Remote Similarity NPD7531 Clinical (unspecified phase)
0.657 Remote Similarity NPD1431 Approved
0.657 Remote Similarity NPD1430 Approved
0.6554 Remote Similarity NPD3085 Phase 1
0.6548 Remote Similarity NPD1058 Discontinued
0.6537 Remote Similarity NPD8410 Clinical (unspecified phase)
0.6524 Remote Similarity NPD9408 Phase 3
0.6517 Remote Similarity NPD353 Discontinued
0.6517 Remote Similarity NPD3086 Phase 3
0.6493 Remote Similarity NPD5080 Phase 2
0.6492 Remote Similarity NPD1046 Clinical (unspecified phase)
0.6488 Remote Similarity NPD547 Clinical (unspecified phase)
0.645 Remote Similarity NPD9083 Clinical (unspecified phase)
0.645 Remote Similarity NPD209 Clinical (unspecified phase)
0.6445 Remote Similarity NPD5079 Phase 2
0.6442 Remote Similarity NPD4495 Phase 1
0.6432 Remote Similarity NPD4555 Clinical (unspecified phase)
0.6429 Remote Similarity NPD5337 Phase 1
0.6429 Remote Similarity NPD5336 Phase 1
0.6416 Remote Similarity NPD3696 Approved
0.6416 Remote Similarity NPD3695 Approved
0.6396 Remote Similarity NPD2152 Clinical (unspecified phase)
0.6395 Remote Similarity NPD1808 Phase 1
0.6391 Remote Similarity NPD545 Clinical (unspecified phase)
0.6348 Remote Similarity NPD775 Approved
0.6343 Remote Similarity NPD1117 Clinical (unspecified phase)
0.6335 Remote Similarity NPD5627 Approved
0.6322 Remote Similarity NPD1118 Discontinued
0.6307 Remote Similarity NPD4240 Approved
0.6294 Remote Similarity NPD1063 Phase 2
0.6293 Remote Similarity NPD4458 Phase 2
0.6293 Remote Similarity NPD4459 Clinical (unspecified phase)
0.629 Remote Similarity NPD2593 Clinical (unspecified phase)
0.6279 Remote Similarity NPD534 Phase 2
0.6279 Remote Similarity NPD537 Phase 2
0.6279 Remote Similarity NPD1120 Approved
0.6279 Remote Similarity NPD1121 Approved
0.6272 Remote Similarity NPD8829 Clinical (unspecified phase)
0.625 Remote Similarity NPD3697 Discontinued
0.6205 Remote Similarity NPD6840 Approved
0.6198 Remote Similarity NPD3081 Clinical (unspecified phase)
0.6196 Remote Similarity NPD9606 Approved
0.6193 Remote Similarity NPD2253 Discontinued
0.6184 Remote Similarity NPD5486 Discontinued
0.617 Remote Similarity NPD527 Clinical (unspecified phase)
0.6159 Remote Similarity NPD307 Approved
0.6159 Remote Similarity NPD9607 Approved
0.6154 Remote Similarity NPD8836 Approved
0.6123 Remote Similarity NPD3849 Clinical (unspecified phase)
0.6111 Remote Similarity NPD8271 Discontinued
0.6095 Remote Similarity NPD5458 Discontinued
0.6039 Remote Similarity NPD5665 Clinical (unspecified phase)
0.6036 Remote Similarity NPD8075 Discontinued
0.6034 Remote Similarity NPD5342 Clinical (unspecified phase)
0.6019 Remote Similarity NPD7323 Phase 2
0.6011 Remote Similarity NPD5321 Phase 3
0.601 Remote Similarity NPD4599 Clinical (unspecified phase)
0.5991 Remote Similarity NPD7834 Approved
0.5983 Remote Similarity NPD5171 Clinical (unspecified phase)
0.5981 Remote Similarity NPD8629 Discontinued
0.5973 Remote Similarity NPD8119 Discontinued
0.597 Remote Similarity NPD2591 Phase 2
0.5966 Remote Similarity NPD8291 Clinical (unspecified phase)
0.5962 Remote Similarity NPD7981 Discontinued
0.5947 Remote Similarity NPD5768 Phase 2
0.5946 Remote Similarity NPD9605 Phase 3
0.5943 Remote Similarity NPD9484 Clinical (unspecified phase)
0.5943 Remote Similarity NPD1119 Phase 2
0.5924 Remote Similarity NPD8442 Discontinued
0.5915 Remote Similarity NPD9374 Approved
0.5897 Remote Similarity NPD8375 Approved
0.589 Remote Similarity NPD9373 Approved
0.5888 Remote Similarity NPD4612 Discontinued
0.5876 Remote Similarity NPD6112 Approved
0.5871 Remote Similarity NPD2456 Phase 2
0.5871 Remote Similarity NPD2457 Phase 2
0.5858 Remote Similarity NPD8830 Phase 3
0.5853 Remote Similarity NPD8458 Clinical (unspecified phase)
0.5847 Remote Similarity NPD8371 Clinical (unspecified phase)
0.5841 Remote Similarity NPD796 Phase 2
0.5833 Remote Similarity NPD3013 Phase 3
0.5833 Remote Similarity NPD3014 Clinical (unspecified phase)
0.5826 Remote Similarity NPD8488 Clinical (unspecified phase)
0.5824 Remote Similarity NPD171 Discontinued
0.5824 Remote Similarity NPD798 Discontinued
0.5818 Remote Similarity NPD7980 Clinical (unspecified phase)
0.5816 Remote Similarity NPD3105 Discontinued
0.5792 Remote Similarity NPD1730 Discontinued
0.5789 Remote Similarity NPD9084 Phase 2
0.5785 Remote Similarity NPD6381 Phase 2
0.5778 Remote Similarity NPD5703 Discontinued
0.5771 Remote Similarity NPD282 Approved
0.5767 Remote Similarity NPD4533 Clinical (unspecified phase)
0.5767 Remote Similarity NPD2450 Phase 2
0.5767 Remote Similarity NPD2453 Phase 2
0.5767 Remote Similarity NPD2451 Phase 2
0.5767 Remote Similarity NPD2452 Phase 2
0.576 Remote Similarity NPD8321 Discontinued
0.5759 Remote Similarity NPD6036 Suspended
0.5756 Remote Similarity NPD7504 Discontinued
0.5749 Remote Similarity NPD8833 Approved
0.5749 Remote Similarity NPD8831 Approved
0.5749 Remote Similarity NPD7722 Suspended
0.5732 Remote Similarity NPD7273 Clinical (unspecified phase)
0.5721 Remote Similarity NPD3521 Phase 2
0.5714 Remote Similarity NPD9360 Approved
0.5714 Remote Similarity NPD2179 Discontinued
0.5714 Remote Similarity NPD1451 Approved
0.5692 Remote Similarity NPD5269 Clinical (unspecified phase)
0.5684 Remote Similarity NPD6992 Phase 2
0.5683 Remote Similarity NPD1273 Discontinued
0.568 Remote Similarity NPD207 Discontinued
0.567 Remote Similarity NPD3590 Clinical (unspecified phase)
0.5662 Remote Similarity NPD4563 Phase 2
0.5655 Remote Similarity NPD1368 Approved
0.5648 Remote Similarity NPD6403 Clinical (unspecified phase)
0.5647 Remote Similarity NPD9409 Discontinued
0.5645 Remote Similarity NPD4182 Phase 3
0.5645 Remote Similarity NPD4183 Phase 3
0.5645 Remote Similarity NPD6023 Discontinued
0.5644 Remote Similarity NPD4187 Clinical (unspecified phase)
0.5642 Remote Similarity NPD6545 Clinical (unspecified phase)
0.5636 Remote Similarity NPD9375 Discontinued
0.5628 Remote Similarity NPD4713 Clinical (unspecified phase)
0.5628 Remote Similarity NPD4714 Approved
0.5628 Remote Similarity NPD34 Approved
0.5628 Remote Similarity NPD4715 Clinical (unspecified phase)
0.5622 Remote Similarity NPD4654 Phase 1
0.5619 Remote Similarity NPD3130 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