Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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Similar NPs/Drugs  

  Natural Product: NPC230805

*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
NPT5336 Individual Protein Poly [ADP-ribose] polymerase-1 Mus musculus IC50 = 400.0 nM PMID[471318]
NPT2562 Individual Protein Poly [ADP-ribose] polymerase-1 Homo sapiens Ki = 52.0 nM PMID[471320]
NPT137 Cell Line L1210 Mus musculus Activity = 90.0 % PMID[471321]
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 12589.3 nM PMID[471322]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens Potency = 398.1 nM PMID[471322]
NPT53 Individual Protein 4'-phosphopantetheinyl transferase ffp Bacillus subtilis Potency = 56234.1 nM PMID[471322]
NPT150 Individual Protein Anthrax lethal factor Bacillus anthracis Potency = 12589.3 nM PMID[471322]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens Potency = 12589.3 nM PMID[471322]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Potency = 3981.1 nM PMID[471322]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens AC50 = 3981.07 nM PMID[471322]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens AC50 = 398.11 nM PMID[471322]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens AC50 = 15848.93 nM PMID[471322]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens AC50 = 12589.25 nM PMID[471322]
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 532108.26 nM PMID[471323]
NPT367 Cell Line MDA-N Homo sapiens GI50 n.a. 503500.61 nM PMID[471323]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 302691.34 nM PMID[471323]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 347536.16 nM PMID[471323]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 845278.85 nM PMID[471323]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 282488.0 nM PMID[471323]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 174180.69 nM PMID[471323]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 354813.39 nM PMID[471323]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 597035.29 nM PMID[471323]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 418793.57 nM PMID[471323]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 358921.93 nM PMID[471323]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 542000.89 nM PMID[471323]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 338844.16 nM PMID[471323]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 548276.96 nM PMID[471323]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 436515.83 nM PMID[471323]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 669884.61 nM PMID[471323]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 436515.83 nM PMID[471323]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 381944.27 nM PMID[471323]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 669884.61 nM PMID[471323]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 301995.17 nM PMID[471323]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 114024.98 nM PMID[471323]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 1000000.0 nM PMID[471323]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 331894.46 nM PMID[471323]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 355631.32 nM PMID[471323]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 610942.02 nM PMID[471323]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 877000.82 nM PMID[471323]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 135207.26 nM PMID[471323]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 485288.5 nM PMID[471323]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 399024.9 nM PMID[471323]
NPT457 Cell Line BT-549 Homo sapiens GI50 n.a. 173780.08 nM PMID[471323]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 1000000.0 nM PMID[471323]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 359749.34 nM PMID[471323]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 417830.37 nM PMID[471323]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 232809.13 nM PMID[471323]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 270395.84 nM PMID[471323]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 341192.91 nM PMID[471323]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 466659.38 nM PMID[471323]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 456036.92 nM PMID[471323]
NPT306 Cell Line PC-3 Homo sapiens GI50 n.a. 450816.7 nM PMID[471323]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 620869.03 nM PMID[471323]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 348337.32 nM PMID[471323]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 263026.8 nM PMID[471323]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 255858.59 nM PMID[471323]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 232273.68 nM PMID[471323]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 883079.9 nM PMID[471323]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 404575.89 nM PMID[471323]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 350751.87 nM PMID[471323]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 572796.03 nM PMID[471323]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 1000000.0 nM PMID[471323]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 554625.71 nM PMID[471323]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 305492.11 nM PMID[471323]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 202768.27 nM PMID[471323]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 345143.74 nM PMID[471323]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 1000000.0 nM PMID[471323]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 157761.13 nM PMID[471323]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 18837.5 nM PMID[471322]
NPT2562 Individual Protein Poly [ADP-ribose] polymerase-1 Homo sapiens Ki = 48.0 nM PMID[471326]
NPT2 Others Unspecified IC50 = 400.0 nM PMID[471319]
NPT2 Others Unspecified Delta Tm = 0.0 degrees C PMID[471324]
NPT2 Others Unspecified Delta Tm = 1.1 degrees C PMID[471324]
NPT2 Others Unspecified Delta Tm = 2.4 degrees C PMID[471324]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 14.42 % PMID[471325]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 23.08 % PMID[471327]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.03 % PMID[471328]

☑ 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 NPC230805 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
0.8876 High Similarity NPC278874
0.8772 High Similarity NPC476686
0.8772 High Similarity NPC105758
0.8772 High Similarity NPC476688
0.8743 High Similarity NPC144114
0.8639 High Similarity NPC224632
0.8613 High Similarity NPC208060
0.8531 High Similarity NPC477891
0.8286 Intermediate Similarity NPC164664
0.7807 Intermediate Similarity NPC254762
0.7796 Intermediate Similarity NPC42591
0.7735 Intermediate Similarity NPC252590
0.768 Intermediate Similarity NPC314940
0.768 Intermediate Similarity NPC473764
0.7676 Intermediate Similarity NPC478032
0.7527 Intermediate Similarity NPC44161
0.7487 Intermediate Similarity NPC472289
0.7466 Intermediate Similarity NPC472066
0.7466 Intermediate Similarity NPC472031
0.7466 Intermediate Similarity NPC472067
0.7459 Intermediate Similarity NPC118511
0.7448 Intermediate Similarity NPC144381
0.7393 Intermediate Similarity NPC103687
0.7393 Intermediate Similarity NPC132631
0.7341 Intermediate Similarity NPC60553
0.7299 Intermediate Similarity NPC130570
0.7297 Intermediate Similarity NPC472068
0.7292 Intermediate Similarity NPC314573
0.7245 Intermediate Similarity NPC230403
0.7206 Intermediate Similarity NPC477111
0.7165 Intermediate Similarity NPC66083
0.7129 Intermediate Similarity NPC66815
0.7111 Intermediate Similarity NPC153769
0.7108 Intermediate Similarity NPC477113
0.7065 Intermediate Similarity NPC476167
0.7048 Intermediate Similarity NPC477110
0.7044 Intermediate Similarity NPC470678
0.7039 Intermediate Similarity NPC18348
0.7028 Intermediate Similarity NPC48317
0.7027 Intermediate Similarity NPC79911
0.7015 Intermediate Similarity NPC192315
0.7006 Intermediate Similarity NPC470404
0.7006 Intermediate Similarity NPC470403
0.7006 Intermediate Similarity NPC470394
0.6982 Remote Similarity NPC30540
0.6978 Remote Similarity NPC26872
0.6973 Remote Similarity NPC120798
0.6963 Remote Similarity NPC288943
0.6932 Remote Similarity NPC280853
0.6927 Remote Similarity NPC283152
0.6927 Remote Similarity NPC470395
0.6902 Remote Similarity NPC477889
0.6893 Remote Similarity NPC245657
0.6893 Remote Similarity NPC285016
0.6889 Remote Similarity NPC161292
0.6887 Remote Similarity NPC470799
0.6887 Remote Similarity NPC8022
0.6875 Remote Similarity NPC471596
0.6869 Remote Similarity NPC250178
0.6865 Remote Similarity NPC26850
0.686 Remote Similarity NPC304183
0.6851 Remote Similarity NPC257142
0.6845 Remote Similarity NPC177404
0.6837 Remote Similarity NPC62069
0.6822 Remote Similarity NPC173080
0.6814 Remote Similarity NPC128823
0.6808 Remote Similarity NPC62995
0.6804 Remote Similarity NPC88363
0.6804 Remote Similarity NPC72980
0.6778 Remote Similarity NPC471598
0.6771 Remote Similarity NPC474409
0.6757 Remote Similarity NPC63562
0.6755 Remote Similarity NPC315214
0.6755 Remote Similarity NPC47298
0.6751 Remote Similarity NPC320394
0.6745 Remote Similarity NPC471603
0.6739 Remote Similarity NPC284348
0.6736 Remote Similarity NPC95898
0.6736 Remote Similarity NPC303225
0.6735 Remote Similarity NPC474798
0.672 Remote Similarity NPC159319
0.672 Remote Similarity NPC32028
0.6717 Remote Similarity NPC314002
0.6713 Remote Similarity NPC148409
0.6702 Remote Similarity NPC324203
0.6702 Remote Similarity NPC322976
0.6702 Remote Similarity NPC63338
0.6684 Remote Similarity NPC269919
0.6684 Remote Similarity NPC132680
0.6682 Remote Similarity NPC209769
0.6667 Remote Similarity NPC472193
0.6667 Remote Similarity NPC171393
0.6667 Remote Similarity NPC126481
0.6667 Remote Similarity NPC204717
0.6667 Remote Similarity NPC203168
0.6667 Remote Similarity NPC295452
0.6651 Remote Similarity NPC219664
0.665 Remote Similarity NPC280714
0.665 Remote Similarity NPC329541
0.6649 Remote Similarity NPC312872
0.6636 Remote Similarity NPC250448
0.6634 Remote Similarity NPC474188
0.6632 Remote Similarity NPC97367
0.663 Remote Similarity NPC288445
0.6618 Remote Similarity NPC249040
0.6618 Remote Similarity NPC276517
0.6617 Remote Similarity NPC242928
0.6617 Remote Similarity NPC110741
0.6616 Remote Similarity NPC220765
0.6616 Remote Similarity NPC212535
0.6614 Remote Similarity NPC25899
0.6606 Remote Similarity NPC2497
0.6604 Remote Similarity NPC185782
0.6603 Remote Similarity NPC475774
0.6603 Remote Similarity NPC476098
0.66 Remote Similarity NPC194040
0.66 Remote Similarity NPC171171
0.6596 Remote Similarity NPC116573
0.6592 Remote Similarity NPC471594
0.6591 Remote Similarity NPC205372
0.659 Remote Similarity NPC174576
0.6588 Remote Similarity NPC283117
0.6585 Remote Similarity NPC242209
0.6582 Remote Similarity NPC184964
0.6573 Remote Similarity NPC309845
0.6567 Remote Similarity NPC46580
0.6562 Remote Similarity NPC160666
0.6553 Remote Similarity NPC153042
0.6553 Remote Similarity NPC267928
0.6553 Remote Similarity NPC208751
0.6553 Remote Similarity NPC90229
0.6552 Remote Similarity NPC92803
0.655 Remote Similarity NPC94943
0.6548 Remote Similarity NPC42979
0.6545 Remote Similarity NPC211187
0.6545 Remote Similarity NPC263439
0.6544 Remote Similarity NPC314552
0.6542 Remote Similarity NPC294375
0.6535 Remote Similarity NPC128751
0.6535 Remote Similarity NPC246700
0.6535 Remote Similarity NPC18890
0.6532 Remote Similarity NPC200888
0.6531 Remote Similarity NPC224764
0.6528 Remote Similarity NPC118228
0.6526 Remote Similarity NPC322644
0.6524 Remote Similarity NPC9729
0.6524 Remote Similarity NPC36168
0.6522 Remote Similarity NPC39092
0.652 Remote Similarity NPC99666
0.6517 Remote Similarity NPC204385
0.6515 Remote Similarity NPC249662
0.6513 Remote Similarity NPC259545
0.6513 Remote Similarity NPC471294
0.6512 Remote Similarity NPC26679
0.651 Remote Similarity NPC471178
0.6502 Remote Similarity NPC106833
0.6502 Remote Similarity NPC3715
0.6502 Remote Similarity NPC469497
0.65 Remote Similarity NPC190007
0.6496 Remote Similarity NPC51854
0.6495 Remote Similarity NPC256828
0.6495 Remote Similarity NPC477888
0.6495 Remote Similarity NPC5145
0.6493 Remote Similarity NPC264166
0.6493 Remote Similarity NPC274291
0.6493 Remote Similarity NPC329708
0.6493 Remote Similarity NPC118832
0.6493 Remote Similarity NPC165349
0.6493 Remote Similarity NPC47059
0.6492 Remote Similarity NPC124542
0.6492 Remote Similarity NPC48192
0.6492 Remote Similarity NPC471177
0.6492 Remote Similarity NPC59779
0.6489 Remote Similarity NPC477112
0.6488 Remote Similarity NPC279401
0.6488 Remote Similarity NPC475190
0.6488 Remote Similarity NPC79293
0.6484 Remote Similarity NPC473179
0.6482 Remote Similarity NPC314394
0.6481 Remote Similarity NPC162530
0.6474 Remote Similarity NPC84508
0.6473 Remote Similarity NPC77555
0.6468 Remote Similarity NPC56271
0.6465 Remote Similarity NPC472168
0.6462 Remote Similarity NPC158129
0.6458 Remote Similarity NPC473057
0.6455 Remote Similarity NPC141353
0.6447 Remote Similarity NPC194724
0.6445 Remote Similarity NPC245816
0.6445 Remote Similarity NPC223427
0.6445 Remote Similarity NPC476138
0.6442 Remote Similarity NPC306376
0.6436 Remote Similarity NPC61350
0.6432 Remote Similarity NPC222592
0.6432 Remote Similarity NPC220523
0.6432 Remote Similarity NPC168486
0.6422 Remote Similarity NPC142901
0.6415 Remote Similarity NPC470500
0.6415 Remote Similarity NPC475070
0.6411 Remote Similarity NPC18487

  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 NPC230805 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
1.0 High Similarity NPD9714 Clinical (unspecified phase)
0.7955 Intermediate Similarity NPD444 Approved
0.7632 Intermediate Similarity NPD2410 Phase 2
0.7551 Intermediate Similarity NPD1838 Clinical (unspecified phase)
0.7513 Intermediate Similarity NPD9695 Approved
0.7476 Intermediate Similarity NPD1273 Discontinued
0.7473 Intermediate Similarity NPD6159 Phase 2
0.7464 Intermediate Similarity NPD983 Clinical (unspecified phase)
0.7459 Intermediate Similarity NPD9690 Approved
0.7416 Intermediate Similarity NPD1954 Phase 1
0.7398 Intermediate Similarity NPD3261 Phase 1
0.7348 Intermediate Similarity NPD9705 Discontinued
0.7348 Intermediate Similarity NPD112 Approved
0.7347 Intermediate Similarity NPD6594 Discontinued
0.733 Intermediate Similarity NPD2762 Phase 2
0.7323 Intermediate Similarity NPD2177 Approved
0.7323 Intermediate Similarity NPD2175 Phase 3
0.7323 Intermediate Similarity NPD2176 Approved
0.7273 Intermediate Similarity NPD7419 Discontinued
0.7249 Intermediate Similarity NPD443 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD4673 Phase 2
0.7184 Intermediate Similarity NPD1468 Clinical (unspecified phase)
0.717 Intermediate Similarity NPD4945 Discontinued
0.7129 Intermediate Similarity NPD6643 Discontinued
0.7128 Intermediate Similarity NPD408 Approved
0.7098 Intermediate Similarity NPD5083 Clinical (unspecified phase)
0.7039 Intermediate Similarity NPD5529 Phase 1
0.7039 Intermediate Similarity NPD5528 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD3224 Phase 2
0.7015 Intermediate Similarity NPD712 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD2757 Phase 2
0.6995 Remote Similarity NPD6307 Clinical (unspecified phase)
0.699 Remote Similarity NPD6290 Phase 2
0.6985 Remote Similarity NPD5428 Discontinued
0.6967 Remote Similarity NPD7112 Discontinued
0.6948 Remote Similarity NPD537 Phase 2
0.6948 Remote Similarity NPD534 Phase 2
0.6944 Remote Similarity NPD4401 Phase 2
0.6944 Remote Similarity NPD4403 Phase 3
0.6938 Remote Similarity NPD5939 Approved
0.6938 Remote Similarity NPD5936 Approved
0.6938 Remote Similarity NPD4502 Phase 2
0.6935 Remote Similarity NPD9689 Approved
0.6923 Remote Similarity NPD9706 Clinical (unspecified phase)
0.6905 Remote Similarity NPD2794 Discontinued
0.69 Remote Similarity NPD3403 Clinical (unspecified phase)
0.6897 Remote Similarity NPD3814 Phase 1
0.6884 Remote Similarity NPD7726 Phase 1
0.6881 Remote Similarity NPD6327 Phase 1
0.6881 Remote Similarity NPD6326 Phase 2
0.6875 Remote Similarity NPD5905 Phase 1
0.6872 Remote Similarity NPD5522 Clinical (unspecified phase)
0.685 Remote Similarity NPD1234 Discontinued
0.6837 Remote Similarity NPD5070 Clinical (unspecified phase)
0.6834 Remote Similarity NPD1043 Phase 3
0.683 Remote Similarity NPD6750 Phase 2
0.6827 Remote Similarity NPD796 Phase 2
0.6818 Remote Similarity NPD1900 Clinical (unspecified phase)
0.6804 Remote Similarity NPD1503 Clinical (unspecified phase)
0.6802 Remote Similarity NPD6344 Clinical (unspecified phase)
0.6787 Remote Similarity NPD4995 Approved
0.6787 Remote Similarity NPD4996 Approved
0.6784 Remote Similarity NPD7067 Approved
0.6784 Remote Similarity NPD7068 Approved
0.6782 Remote Similarity NPD1912 Approved
0.6776 Remote Similarity NPD4893 Phase 3
0.6774 Remote Similarity NPD3233 Phase 2
0.6774 Remote Similarity NPD3234 Phase 3
0.6768 Remote Similarity NPD2591 Phase 2
0.6761 Remote Similarity NPD4358 Clinical (unspecified phase)
0.6756 Remote Similarity NPD2414 Clinical (unspecified phase)
0.6755 Remote Similarity NPD1685 Approved
0.6755 Remote Similarity NPD1684 Approved
0.6746 Remote Similarity NPD1197 Approved
0.6744 Remote Similarity NPD8109 Clinical (unspecified phase)
0.6742 Remote Similarity NPD4925 Approved
0.674 Remote Similarity NPD5873 Phase 3
0.674 Remote Similarity NPD5874 Phase 3
0.674 Remote Similarity NPD5833 Phase 1
0.674 Remote Similarity NPD6490 Phase 2
0.6739 Remote Similarity NPD6476 Clinical (unspecified phase)
0.6739 Remote Similarity NPD6158 Phase 2
0.6734 Remote Similarity NPD2383 Phase 1
0.6732 Remote Similarity NPD5999 Phase 2
0.6732 Remote Similarity NPD9688 Approved
0.6732 Remote Similarity NPD9687 Approved
0.6722 Remote Similarity NPD3525 Discontinued
0.672 Remote Similarity NPD861 Approved
0.672 Remote Similarity NPD5925 Phase 1
0.672 Remote Similarity NPD862 Approved
0.672 Remote Similarity NPD863 Approved
0.6715 Remote Similarity NPD6132 Phase 1
0.6714 Remote Similarity NPD2616 Phase 3
0.6714 Remote Similarity NPD2615 Phase 3
0.6713 Remote Similarity NPD3875 Discontinued
0.6713 Remote Similarity NPD4312 Approved
0.6712 Remote Similarity NPD4932 Clinical (unspecified phase)
0.6702 Remote Similarity NPD9398 Clinical (unspecified phase)
0.6699 Remote Similarity NPD6403 Clinical (unspecified phase)
0.6685 Remote Similarity NPD852 Discontinued
0.6684 Remote Similarity NPD9382 Approved
0.6684 Remote Similarity NPD9383 Approved
0.6684 Remote Similarity NPD4671 Clinical (unspecified phase)
0.6684 Remote Similarity NPD4670 Clinical (unspecified phase)
0.6684 Remote Similarity NPD4669 Clinical (unspecified phase)
0.6682 Remote Similarity NPD1572 Phase 2
0.6681 Remote Similarity NPD6605 Phase 3
0.6667 Remote Similarity NPD1213 Phase 3
0.6667 Remote Similarity NPD4511 Phase 1
0.6667 Remote Similarity NPD5045 Phase 2
0.6667 Remote Similarity NPD7935 Phase 2
0.6652 Remote Similarity NPD6724 Clinical (unspecified phase)
0.6652 Remote Similarity NPD7117 Phase 2
0.6651 Remote Similarity NPD3013 Phase 3
0.6651 Remote Similarity NPD3014 Clinical (unspecified phase)
0.665 Remote Similarity NPD4203 Approved
0.665 Remote Similarity NPD4204 Approved
0.6649 Remote Similarity NPD2882 Phase 1
0.6649 Remote Similarity NPD604 Clinical (unspecified phase)
0.6634 Remote Similarity NPD4148 Approved
0.6629 Remote Similarity NPD9187 Approved
0.6625 Remote Similarity NPD4442 Phase 2
0.6623 Remote Similarity NPD5877 Phase 3
0.6623 Remote Similarity NPD5876 Phase 3
0.6622 Remote Similarity NPD1624 Phase 2
0.6618 Remote Similarity NPD6491 Clinical (unspecified phase)
0.6609 Remote Similarity NPD3959 Phase 2
0.6609 Remote Similarity NPD3756 Phase 1
0.6609 Remote Similarity NPD3962 Phase 2
0.6606 Remote Similarity NPD7603 Discontinued
0.6602 Remote Similarity NPD5885 Approved
0.66 Remote Similarity NPD2917 Approved
0.6589 Remote Similarity NPD6202 Discontinued
0.6578 Remote Similarity NPD4080 Discontinued
0.6562 Remote Similarity NPD425 Approved
0.6562 Remote Similarity NPD424 Approved
0.6559 Remote Similarity NPD2524 Discontinued
0.6553 Remote Similarity NPD5539 Phase 2
0.6547 Remote Similarity NPD1571 Phase 2
0.6544 Remote Similarity NPD5164 Discontinued
0.6542 Remote Similarity NPD949 Phase 1
0.6538 Remote Similarity NPD5878 Approved
0.6538 Remote Similarity NPD5875 Approved
0.6537 Remote Similarity NPD6590 Discontinued
0.6534 Remote Similarity NPD1955 Discontinued
0.653 Remote Similarity NPD6856 Discontinued
0.6525 Remote Similarity NPD4438 Approved
0.6524 Remote Similarity NPD3886 Phase 1
0.6524 Remote Similarity NPD5644 Phase 1
0.6522 Remote Similarity NPD5051 Phase 1
0.6522 Remote Similarity NPD7889 Clinical (unspecified phase)
0.652 Remote Similarity NPD4615 Phase 2
0.6517 Remote Similarity NPD7757 Approved
0.6517 Remote Similarity NPD7758 Approved
0.651 Remote Similarity NPD925 Approved
0.651 Remote Similarity NPD926 Approved
0.6509 Remote Similarity NPD7222 Phase 2
0.6508 Remote Similarity NPD639 Discontinued
0.6504 Remote Similarity NPD6223 Clinical (unspecified phase)
0.6502 Remote Similarity NPD3439 Approved
0.6498 Remote Similarity NPD6957 Approved
0.6498 Remote Similarity NPD6958 Approved
0.6494 Remote Similarity NPD7620 Phase 2
0.6493 Remote Similarity NPD4036 Approved
0.6493 Remote Similarity NPD4033 Approved
0.6493 Remote Similarity NPD4037 Approved
0.6493 Remote Similarity NPD4122 Approved
0.6493 Remote Similarity NPD4034 Approved
0.6493 Remote Similarity NPD31 Approved
0.6493 Remote Similarity NPD4035 Approved
0.6493 Remote Similarity NPD4038 Approved
0.6493 Remote Similarity NPD4039 Approved
0.6493 Remote Similarity NPD32 Approved
0.6491 Remote Similarity NPD5804 Clinical (unspecified phase)
0.649 Remote Similarity NPD4052 Clinical (unspecified phase)
0.6488 Remote Similarity NPD5176 Approved
0.6488 Remote Similarity NPD38 Approved
0.6486 Remote Similarity NPD3938 Phase 1
0.6482 Remote Similarity NPD1570 Approved
0.6481 Remote Similarity NPD7897 Phase 3
0.6481 Remote Similarity NPD4457 Phase 2
0.6481 Remote Similarity NPD7898 Clinical (unspecified phase)
0.6478 Remote Similarity NPD6848 Phase 1
0.6478 Remote Similarity NPD3872 Phase 3
0.6476 Remote Similarity NPD3931 Approved
0.6476 Remote Similarity NPD3838 Phase 3
0.6476 Remote Similarity NPD3765 Approved
0.6476 Remote Similarity NPD3928 Approved
0.6473 Remote Similarity NPD1229 Phase 2
0.6471 Remote Similarity NPD6022 Clinical (unspecified phase)
0.6468 Remote Similarity NPD5008 Approved
0.6462 Remote Similarity NPD2993 Clinical (unspecified phase)
0.6462 Remote Similarity NPD3842 Clinical (unspecified phase)
0.6457 Remote Similarity NPD7050 Clinical (unspecified phase)
0.6457 Remote Similarity NPD7051 Phase 3
0.6456 Remote Similarity NPD3810 Clinical (unspecified phase)
0.6442 Remote Similarity NPD2727 Phase 2
0.6441 Remote Similarity NPD6742 Phase 2
0.6441 Remote Similarity NPD7202 Clinical (unspecified phase)
0.6441 Remote Similarity NPD6743 Phase 2

  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