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: NPC316274

*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
NPT404 Cell Line CCRF-CEM Homo sapiens IC50 = 3500.0 nM PMID[532168]
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 10.12 nM PMID[532169]
NPT367 Cell Line MDA-N Homo sapiens GI50 n.a. 0.03148 nM PMID[532169]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 0.0471 nM PMID[532169]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 10.0 nM PMID[532169]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 61.38 nM PMID[532169]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 10.0 nM PMID[532169]
NPT90 Cell Line DU-145 Homo sapiens GI50 n.a. 0.02477 nM PMID[532169]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 12.71 nM PMID[532169]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 3.258 nM PMID[532169]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 10.0 nM PMID[532169]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 3.281 nM PMID[532169]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 3.802 nM PMID[532169]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 5.662 nM PMID[532169]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 10.0 nM PMID[532169]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 10.0 nM PMID[532169]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 3.548 nM PMID[532169]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 749.89 nM PMID[532169]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 3.436 nM PMID[532169]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 10.0 nM PMID[532169]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 10.0 nM PMID[532169]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 n.a. 0.02999 nM PMID[532169]
NPT572 Cell Line DMS-273 Homo sapiens GI50 n.a. 0.001888 nM PMID[532169]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 4.236 nM PMID[532169]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 0.1191 nM PMID[532169]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 10.0 nM PMID[532169]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 10.0 nM PMID[532169]
NPT573 Cell Line M19-MEL Homo sapiens GI50 n.a. 3.365 nM PMID[532169]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 10.0 nM PMID[532169]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 3.656 nM PMID[532169]
NPT574 Cell Line XF498 Homo sapiens GI50 n.a. 3.148 nM PMID[532169]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 0.02472 nM PMID[532169]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 3.648 nM PMID[532169]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 10.0 nM PMID[532169]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 10.0 nM PMID[532169]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 3.475 nM PMID[532169]
NPT168 Cell Line P388 Mus musculus GI50 n.a. 0.004887 nM PMID[532169]
NPT457 Cell Line BT-549 Homo sapiens GI50 n.a. 0.01489 nM PMID[532169]
NPT575 Cell Line KM-20L2 Homo sapiens GI50 n.a. 3.972 nM PMID[532169]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 3.614 nM PMID[532169]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 3.819 nM PMID[532169]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 10.0 nM PMID[532169]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 10.0 nM PMID[532169]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 13.84 nM PMID[532169]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 3.334 nM PMID[532169]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 3.573 nM PMID[532169]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 5.321 nM PMID[532169]
NPT306 Cell Line PC-3 Homo sapiens GI50 n.a. 0.03573 nM PMID[532169]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 3.119 nM PMID[532169]
NPT576 Cell Line DMS-114 Homo sapiens GI50 n.a. 0.02143 nM PMID[532169]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 6.73 nM PMID[532169]
NPT396 Cell Line T47D Homo sapiens GI50 n.a. 10.0 nM PMID[532169]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 13.34 nM PMID[532169]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 10.0 nM PMID[532169]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 2.951 nM PMID[532169]
NPT552 Cell Line P388/ADR Mus musculus GI50 n.a. 132.13 nM PMID[532169]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 0.02438 nM PMID[532169]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 13.9 nM PMID[532169]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 10.09 nM PMID[532169]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 0.02133 nM PMID[532169]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 0.07762 nM PMID[532169]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 10.0 nM PMID[532169]
NPT578 Cell Line SNB-78 Homo sapiens GI50 n.a. 3.373 nM PMID[532169]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 10.0 nM PMID[532169]
NPT579 Cell Line DLD-1 Homo sapiens GI50 n.a. 8.492 nM PMID[532169]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 10.0 nM PMID[532169]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 10.0 nM PMID[532169]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 3.681 nM PMID[532169]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 3.112 nM PMID[532169]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 10.0 nM PMID[532169]
NPT732 Cell Line HOP-18 Homo sapiens GI50 n.a. 4.446 nM PMID[532169]
NPT738 Cell Line SN12K1 Homo sapiens GI50 n.a. 3.396 nM PMID[532169]

☑ 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 NPC316274 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
1.0 High Similarity NPC470196
1.0 High Similarity NPC470194
1.0 High Similarity NPC470197
1.0 High Similarity NPC470193
1.0 High Similarity NPC470200
1.0 High Similarity NPC470198
1.0 High Similarity NPC470195
1.0 High Similarity NPC282474
0.9886 High Similarity NPC470199
0.9886 High Similarity NPC314459
0.9389 High Similarity NPC48474
0.9205 High Similarity NPC474345
0.9189 High Similarity NPC131405
0.9167 High Similarity NPC475220
0.9167 High Similarity NPC221140
0.9167 High Similarity NPC229817
0.9167 High Similarity NPC473686
0.9167 High Similarity NPC475352
0.913 High Similarity NPC314687
0.9121 High Similarity NPC314672
0.9106 High Similarity NPC470452
0.9106 High Similarity NPC477860
0.9106 High Similarity NPC470448
0.9106 High Similarity NPC164047
0.9106 High Similarity NPC475161
0.9106 High Similarity NPC470453
0.9096 High Similarity NPC63105
0.9061 High Similarity NPC241847
0.9061 High Similarity NPC87583
0.9056 High Similarity NPC475662
0.9056 High Similarity NPC313452
0.9056 High Similarity NPC473631
0.9056 High Similarity NPC293227
0.9056 High Similarity NPC473717
0.905 High Similarity NPC245059
0.905 High Similarity NPC84494
0.9045 High Similarity NPC46958
0.904 High Similarity NPC213052
0.9034 High Similarity NPC298778
0.9011 High Similarity NPC294863
0.9011 High Similarity NPC282636
0.9 High Similarity NPC315221
0.8989 High Similarity NPC68381
0.8944 High Similarity NPC72783
0.8939 High Similarity NPC475246
0.8939 High Similarity NPC176246
0.8933 High Similarity NPC472054
0.8901 High Similarity NPC75574
0.8901 High Similarity NPC106700
0.8895 High Similarity NPC85316
0.8895 High Similarity NPC197357
0.8889 High Similarity NPC477682
0.8889 High Similarity NPC477683
0.8883 High Similarity NPC199533
0.8883 High Similarity NPC470454
0.8883 High Similarity NPC3718
0.8876 High Similarity NPC76128
0.8876 High Similarity NPC5029
0.8876 High Similarity NPC111536
0.8876 High Similarity NPC271385
0.8876 High Similarity NPC30432
0.887 High Similarity NPC259905
0.8865 High Similarity NPC264302
0.8864 High Similarity NPC178851
0.884 High Similarity NPC299149
0.884 High Similarity NPC153578
0.884 High Similarity NPC114257
0.884 High Similarity NPC277710
0.8833 High Similarity NPC475233
0.8827 High Similarity NPC65118
0.882 High Similarity NPC209550
0.882 High Similarity NPC175429
0.882 High Similarity NPC277532
0.882 High Similarity NPC138990
0.8814 High Similarity NPC249977
0.8798 High Similarity NPC292706
0.8798 High Similarity NPC224557
0.8791 High Similarity NPC208069
0.8778 High Similarity NPC470667
0.8771 High Similarity NPC288152
0.8771 High Similarity NPC257011
0.8771 High Similarity NPC137871
0.8771 High Similarity NPC183441
0.8771 High Similarity NPC9002
0.8764 High Similarity NPC473202
0.8764 High Similarity NPC5319
0.875 High Similarity NPC33083
0.8729 High Similarity NPC469345
0.8729 High Similarity NPC324220
0.8729 High Similarity NPC312630
0.8729 High Similarity NPC289876
0.8722 High Similarity NPC168789
0.8722 High Similarity NPC470335
0.8722 High Similarity NPC470336
0.8722 High Similarity NPC98776
0.8715 High Similarity NPC210808
0.8715 High Similarity NPC199079
0.871 High Similarity NPC201814
0.8703 High Similarity NPC105591
0.8701 High Similarity NPC99216
0.8701 High Similarity NPC7752
0.8696 High Similarity NPC275977
0.8696 High Similarity NPC223860
0.8696 High Similarity NPC249560
0.8696 High Similarity NPC318119
0.8677 High Similarity NPC3474
0.8674 High Similarity NPC98667
0.8674 High Similarity NPC232412
0.8674 High Similarity NPC307754
0.8674 High Similarity NPC70862
0.8674 High Similarity NPC86809
0.8674 High Similarity NPC186800
0.8674 High Similarity NPC223735
0.8667 High Similarity NPC470715
0.8667 High Similarity NPC470714
0.8667 High Similarity NPC470716
0.8667 High Similarity NPC474522
0.8659 High Similarity NPC222455
0.8656 High Similarity NPC205721
0.8652 High Similarity NPC477613
0.8652 High Similarity NPC476470
0.8652 High Similarity NPC68592
0.8652 High Similarity NPC186816
0.8652 High Similarity NPC221342
0.8652 High Similarity NPC203145
0.8652 High Similarity NPC12013
0.8652 High Similarity NPC262222
0.8652 High Similarity NPC11432
0.8652 High Similarity NPC32641
0.8652 High Similarity NPC189564
0.8652 High Similarity NPC142142
0.8652 High Similarity NPC256188
0.8652 High Similarity NPC298666
0.8652 High Similarity NPC64425
0.8649 High Similarity NPC295625
0.8649 High Similarity NPC470719
0.8649 High Similarity NPC473554
0.8641 High Similarity NPC162394
0.8641 High Similarity NPC156785
0.8641 High Similarity NPC241781
0.8641 High Similarity NPC321916
0.8634 High Similarity NPC58538
0.8634 High Similarity NPC212290
0.8634 High Similarity NPC283980
0.8634 High Similarity NPC192539
0.8634 High Similarity NPC187441
0.8626 High Similarity NPC202908
0.8626 High Similarity NPC292019
0.8626 High Similarity NPC48984
0.8626 High Similarity NPC122467
0.8626 High Similarity NPC473862
0.8626 High Similarity NPC231787
0.8626 High Similarity NPC66820
0.8626 High Similarity NPC170018
0.8626 High Similarity NPC255799
0.8626 High Similarity NPC92403
0.8626 High Similarity NPC471669
0.8626 High Similarity NPC89127
0.8626 High Similarity NPC198893
0.8626 High Similarity NPC232818
0.8626 High Similarity NPC76112
0.8626 High Similarity NPC314489
0.8626 High Similarity NPC14187
0.8619 High Similarity NPC25724
0.8619 High Similarity NPC154986
0.8619 High Similarity NPC85368
0.8619 High Similarity NPC203751
0.8619 High Similarity NPC229051
0.8619 High Similarity NPC131862
0.8619 High Similarity NPC476311
0.8611 High Similarity NPC241874
0.8611 High Similarity NPC477573
0.8611 High Similarity NPC477572
0.8611 High Similarity NPC241387
0.8611 High Similarity NPC164704
0.8611 High Similarity NPC76047
0.8611 High Similarity NPC251144
0.8611 High Similarity NPC477571
0.8611 High Similarity NPC478021
0.8611 High Similarity NPC470712
0.8603 High Similarity NPC472622
0.8602 High Similarity NPC97817
0.8602 High Similarity NPC65489
0.8602 High Similarity NPC30011
0.8602 High Similarity NPC64755
0.8602 High Similarity NPC72554
0.8596 High Similarity NPC292929
0.8596 High Similarity NPC289667
0.8596 High Similarity NPC135358
0.8596 High Similarity NPC76831
0.8596 High Similarity NPC287889
0.8596 High Similarity NPC475979
0.8595 High Similarity NPC470713
0.8595 High Similarity NPC460984
0.8595 High Similarity NPC231254
0.8595 High Similarity NPC470455
0.8595 High Similarity NPC25946
0.8595 High Similarity NPC470720
0.8595 High Similarity NPC21359
0.8595 High Similarity NPC470717

  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 NPC316274 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
0.8804 High Similarity NPD7879 Clinical (unspecified phase)
0.8764 High Similarity NPD7804 Clinical (unspecified phase)
0.8626 High Similarity NPD8312 Approved
0.8626 High Similarity NPD8313 Approved
0.8571 High Similarity NPD7808 Phase 3
0.8516 High Similarity NPD7251 Discontinued
0.8462 Intermediate Similarity NPD6797 Phase 2
0.8407 Intermediate Similarity NPD7074 Phase 3
0.8333 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.8333 Intermediate Similarity NPD7783 Phase 2
0.8325 Intermediate Similarity NPD8151 Discontinued
0.8324 Intermediate Similarity NPD6959 Discontinued
0.8306 Intermediate Similarity NPD7472 Approved
0.827 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.8258 Intermediate Similarity NPD7075 Discontinued
0.8256 Intermediate Similarity NPD7435 Discontinued
0.8251 Intermediate Similarity NPD7054 Approved
0.8216 Intermediate Similarity NPD6559 Discontinued
0.8214 Intermediate Similarity NPD8320 Phase 1
0.8214 Intermediate Similarity NPD8319 Approved
0.8156 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.8146 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.8142 Intermediate Similarity NPD7473 Discontinued
0.81 Intermediate Similarity NPD7874 Approved
0.81 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.809 Intermediate Similarity NPD7819 Suspended
0.809 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.8087 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.8087 Intermediate Similarity NPD6166 Phase 2
0.8087 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.8071 Intermediate Similarity NPD7698 Approved
0.8071 Intermediate Similarity NPD7696 Phase 3
0.8071 Intermediate Similarity NPD7697 Approved
0.8065 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.801 Intermediate Similarity NPD6779 Approved
0.801 Intermediate Similarity NPD6780 Approved
0.801 Intermediate Similarity NPD6778 Approved
0.801 Intermediate Similarity NPD6776 Approved
0.801 Intermediate Similarity NPD6782 Approved
0.801 Intermediate Similarity NPD6781 Approved
0.801 Intermediate Similarity NPD6777 Approved
0.8 Intermediate Similarity NPD7701 Phase 2
0.8 Intermediate Similarity NPD7228 Approved
0.7989 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7978 Intermediate Similarity NPD6232 Discontinued
0.7957 Intermediate Similarity NPD5844 Phase 1
0.794 Intermediate Similarity NPD7870 Phase 2
0.794 Intermediate Similarity NPD7871 Phase 2
0.7933 Intermediate Similarity NPD6801 Discontinued
0.7917 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7908 Intermediate Similarity NPD7700 Phase 2
0.7908 Intermediate Similarity NPD7699 Phase 2
0.7906 Intermediate Similarity NPD8150 Discontinued
0.7903 Intermediate Similarity NPD3751 Discontinued
0.7903 Intermediate Similarity NPD3818 Discontinued
0.7889 Intermediate Similarity NPD8455 Phase 2
0.7882 Intermediate Similarity NPD7801 Approved
0.788 Intermediate Similarity NPD3787 Discontinued
0.7877 Intermediate Similarity NPD7411 Suspended
0.7821 Intermediate Similarity NPD4380 Phase 2
0.7802 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.779 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.776 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7755 Intermediate Similarity NPD6534 Approved
0.7755 Intermediate Similarity NPD6535 Approved
0.7747 Intermediate Similarity NPD5402 Approved
0.7747 Intermediate Similarity NPD3817 Phase 2
0.7737 Intermediate Similarity NPD7240 Approved
0.7722 Intermediate Similarity NPD6599 Discontinued
0.7714 Intermediate Similarity NPD8155 Clinical (unspecified phase)
0.7667 Intermediate Similarity NPD3226 Approved
0.7662 Intermediate Similarity NPD6823 Phase 2
0.764 Intermediate Similarity NPD2533 Approved
0.764 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.764 Intermediate Similarity NPD2532 Approved
0.764 Intermediate Similarity NPD2534 Approved
0.7637 Intermediate Similarity NPD1934 Approved
0.7637 Intermediate Similarity NPD37 Approved
0.7629 Intermediate Similarity NPD8434 Phase 2
0.7622 Intermediate Similarity NPD6234 Discontinued
0.7609 Intermediate Similarity NPD4967 Phase 2
0.7609 Intermediate Similarity NPD4965 Approved
0.7609 Intermediate Similarity NPD7768 Phase 2
0.7609 Intermediate Similarity NPD4966 Approved
0.7596 Intermediate Similarity NPD1465 Phase 2
0.7584 Intermediate Similarity NPD6799 Approved
0.7581 Intermediate Similarity NPD5494 Approved
0.7568 Intermediate Similarity NPD3749 Approved
0.7556 Intermediate Similarity NPD5403 Approved
0.7553 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7514 Intermediate Similarity NPD3882 Suspended
0.7473 Intermediate Similarity NPD7458 Discontinued
0.7447 Intermediate Similarity NPD7199 Phase 2
0.7444 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7444 Intermediate Similarity NPD5401 Approved
0.7413 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7405 Intermediate Similarity NPD2801 Approved
0.7401 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7389 Intermediate Similarity NPD7390 Discontinued
0.7377 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7371 Intermediate Similarity NPD7685 Pre-registration
0.7345 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7345 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD1512 Approved
0.7303 Intermediate Similarity NPD1549 Phase 2
0.7264 Intermediate Similarity NPD6213 Phase 3
0.7264 Intermediate Similarity NPD6214 Clinical (unspecified phase)
0.7264 Intermediate Similarity NPD6212 Phase 3
0.7264 Intermediate Similarity NPD7930 Approved
0.7263 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.726 Intermediate Similarity NPD7584 Approved
0.7255 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.7255 Intermediate Similarity NPD8285 Discontinued
0.7253 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7247 Intermediate Similarity NPD2346 Discontinued
0.7225 Intermediate Similarity NPD5710 Approved
0.7225 Intermediate Similarity NPD5711 Approved
0.7222 Intermediate Similarity NPD3750 Approved
0.7222 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD4628 Phase 3
0.7212 Intermediate Similarity NPD7211 Clinical (unspecified phase)
0.7198 Intermediate Similarity NPD1511 Approved
0.7198 Intermediate Similarity NPD7680 Approved
0.7191 Intermediate Similarity NPD6100 Approved
0.7191 Intermediate Similarity NPD6099 Approved
0.7173 Intermediate Similarity NPD1247 Approved
0.7167 Intermediate Similarity NPD6674 Discontinued
0.7158 Intermediate Similarity NPD919 Approved
0.7136 Intermediate Similarity NPD8058 Clinical (unspecified phase)
0.7136 Intermediate Similarity NPD8059 Phase 3
0.7135 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7135 Intermediate Similarity NPD7229 Phase 3
0.7117 Intermediate Similarity NPD8067 Phase 3
0.7095 Intermediate Similarity NPD2796 Approved
0.7081 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7078 Intermediate Similarity NPD5619 Clinical (unspecified phase)
0.7077 Intermediate Similarity NPD7799 Discontinued
0.7064 Intermediate Similarity NPD8366 Approved
0.7062 Intermediate Similarity NPD7585 Approved
0.7053 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7039 Intermediate Similarity NPD1510 Phase 2
0.7033 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7022 Intermediate Similarity NPD1607 Approved
0.7014 Intermediate Similarity NPD7583 Approved
0.7006 Intermediate Similarity NPD4060 Phase 1
0.7 Intermediate Similarity NPD2935 Discontinued
0.7 Intermediate Similarity NPD1551 Phase 2
0.6995 Remote Similarity NPD6190 Approved
0.6989 Remote Similarity NPD920 Approved
0.6982 Remote Similarity NPD8469 Approved
0.6979 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6978 Remote Similarity NPD2800 Approved
0.6973 Remote Similarity NPD7422 Clinical (unspecified phase)
0.697 Remote Similarity NPD5953 Discontinued
0.6967 Remote Similarity NPD7999 Approved
0.6954 Remote Similarity NPD7286 Phase 2
0.6952 Remote Similarity NPD1653 Approved
0.6944 Remote Similarity NPD2799 Discontinued
0.6944 Remote Similarity NPD3748 Approved
0.694 Remote Similarity NPD7003 Approved
0.6937 Remote Similarity NPD8491 Approved
0.6923 Remote Similarity NPD3926 Phase 2
0.691 Remote Similarity NPD1240 Approved
0.6906 Remote Similarity NPD5404 Approved
0.6906 Remote Similarity NPD5405 Approved
0.6906 Remote Similarity NPD5406 Approved
0.6906 Remote Similarity NPD5408 Approved
0.6904 Remote Similarity NPD7893 Clinical (unspecified phase)
0.6893 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6889 Remote Similarity NPD7097 Phase 1
0.6885 Remote Similarity NPD1243 Approved
0.6882 Remote Similarity NPD642 Clinical (unspecified phase)
0.6872 Remote Similarity NPD6355 Discontinued
0.6868 Remote Similarity NPD7266 Discontinued
0.685 Remote Similarity NPD8368 Discontinued
0.6845 Remote Similarity NPD6273 Approved
0.6842 Remote Similarity NPD7615 Clinical (unspecified phase)
0.6836 Remote Similarity NPD4625 Phase 3
0.6833 Remote Similarity NPD6651 Approved
0.6832 Remote Similarity NPD7090 Clinical (unspecified phase)
0.6828 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6821 Remote Similarity NPD8127 Discontinued
0.6818 Remote Similarity NPD7177 Discontinued
0.6816 Remote Similarity NPD4419 Clinical (unspecified phase)
0.6812 Remote Similarity NPD4360 Phase 2
0.6812 Remote Similarity NPD4363 Phase 3
0.6804 Remote Similarity NPD8404 Phase 2
0.6802 Remote Similarity NPD7784 Clinical (unspecified phase)
0.6802 Remote Similarity NPD2403 Approved
0.6798 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6798 Remote Similarity NPD6798 Discontinued
0.678 Remote Similarity NPD4287 Approved
0.6778 Remote Similarity NPD5124 Phase 1
0.6778 Remote Similarity NPD5123 Clinical (unspecified phase)
0.6776 Remote Similarity NPD5763 Approved
0.6776 Remote Similarity NPD5762 Approved
0.6774 Remote Similarity NPD643 Clinical (unspecified phase)
0.6749 Remote Similarity NPD8407 Phase 2
0.6721 Remote Similarity NPD2438 Suspended
0.6704 Remote Similarity NPD3268 Approved

  Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity
B: biological targets similarity
C: networks similarity
D: cell-based bioactivity similarity
E: similarity based on clinical data