Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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General Info & Identifiers & Properties  
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Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC313368

*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
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 33496.54 nM PMID[466011]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 9705.1 nM PMID[466011]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 13396.77 nM PMID[466011]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 76383.58 nM PMID[466011]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 16292.96 nM PMID[466011]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 54827.7 nM PMID[466011]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 18155.16 nM PMID[466011]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 44565.62 nM PMID[466011]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 19186.69 nM PMID[466011]
NPT572 Cell Line DMS-273 Homo sapiens GI50 n.a. 57147.86 nM PMID[466011]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 85703.78 nM PMID[466011]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT573 Cell Line M19-MEL Homo sapiens GI50 n.a. 10092.53 nM PMID[466011]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 55718.57 nM PMID[466011]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 23442.29 nM PMID[466011]
NPT574 Cell Line XF498 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 19186.69 nM PMID[466011]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 18155.16 nM PMID[466011]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 30199.52 nM PMID[466011]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 19952.62 nM PMID[466011]
NPT575 Cell Line KM-20L2 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 19906.73 nM PMID[466011]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 42072.66 nM PMID[466011]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 27352.69 nM PMID[466011]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT731 Cell Line LXFL 529 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT576 Cell Line DMS-114 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 14060.48 nM PMID[466011]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 22335.72 nM PMID[466011]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 20276.83 nM PMID[466011]
NPT577 Cell Line RXF 631 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT578 Cell Line SNB-78 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 72945.75 nM PMID[466011]
NPT579 Cell Line DLD-1 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 17579.24 nM PMID[466011]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 36982.82 nM PMID[466011]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 100000.0 nM PMID[466011]
NPT732 Cell Line HOP-18 Homo sapiens GI50 n.a. 48194.78 nM PMID[466011]

☑ 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 NPC313368 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
0.9742 High Similarity NPC316262
0.9742 High Similarity NPC314653
0.9497 High Similarity NPC313717
0.9497 High Similarity NPC315306
0.9182 High Similarity NPC100849
0.9139 High Similarity NPC28632
0.9119 High Similarity NPC475106
0.9097 High Similarity NPC154683
0.9097 High Similarity NPC40356
0.9062 High Similarity NPC476822
0.9045 High Similarity NPC180924
0.8994 High Similarity NPC470810
0.8987 High Similarity NPC201127
0.8987 High Similarity NPC196448
0.8987 High Similarity NPC96342
0.8987 High Similarity NPC246647
0.8987 High Similarity NPC212967
0.8987 High Similarity NPC164110
0.8968 High Similarity NPC470568
0.8938 High Similarity NPC117985
0.891 High Similarity NPC232645
0.891 High Similarity NPC72958
0.891 High Similarity NPC470569
0.891 High Similarity NPC230848
0.8909 High Similarity NPC475080
0.8889 High Similarity NPC474630
0.8861 High Similarity NPC148938
0.8854 High Similarity NPC87708
0.8854 High Similarity NPC271681
0.8854 High Similarity NPC470353
0.8846 High Similarity NPC202595
0.8846 High Similarity NPC147735
0.8846 High Similarity NPC321896
0.8846 High Similarity NPC476185
0.8841 High Similarity NPC54903
0.8841 High Similarity NPC286074
0.8834 High Similarity NPC17274
0.8834 High Similarity NPC85047
0.8834 High Similarity NPC120857
0.8824 High Similarity NPC469385
0.882 High Similarity NPC187354
0.8817 High Similarity NPC475148
0.8817 High Similarity NPC475656
0.8816 High Similarity NPC96692
0.8812 High Similarity NPC477410
0.8797 High Similarity NPC235333
0.8797 High Similarity NPC193200
0.8797 High Similarity NPC155686
0.879 High Similarity NPC132990
0.879 High Similarity NPC58668
0.879 High Similarity NPC478148
0.879 High Similarity NPC106372
0.879 High Similarity NPC46882
0.879 High Similarity NPC149526
0.879 High Similarity NPC474417
0.8782 High Similarity NPC97028
0.8782 High Similarity NPC97029
0.8782 High Similarity NPC158338
0.8782 High Similarity NPC288036
0.8782 High Similarity NPC100985
0.8782 High Similarity NPC80370
0.8782 High Similarity NPC317492
0.8782 High Similarity NPC65589
0.878 High Similarity NPC193222
0.878 High Similarity NPC95715
0.8774 High Similarity NPC312929
0.8774 High Similarity NPC245584
0.8774 High Similarity NPC289042
0.8774 High Similarity NPC118027
0.8774 High Similarity NPC137296
0.8774 High Similarity NPC8817
0.8774 High Similarity NPC56433
0.8774 High Similarity NPC259632
0.8774 High Similarity NPC190648
0.8774 High Similarity NPC126767
0.8773 High Similarity NPC473286
0.8766 High Similarity NPC75694
0.8758 High Similarity NPC215451
0.8758 High Similarity NPC277369
0.8758 High Similarity NPC472618
0.875 High Similarity NPC82920
0.875 High Similarity NPC272196
0.875 High Similarity NPC474637
0.875 High Similarity NPC289660
0.875 High Similarity NPC164697
0.8742 High Similarity NPC297531
0.8742 High Similarity NPC213936
0.8735 High Similarity NPC118128
0.8734 High Similarity NPC275878
0.8734 High Similarity NPC470340
0.8734 High Similarity NPC207624
0.8734 High Similarity NPC273483
0.8727 High Similarity NPC20734
0.8726 High Similarity NPC119929
0.8726 High Similarity NPC475717
0.8726 High Similarity NPC294646
0.8726 High Similarity NPC255641
0.8726 High Similarity NPC290954
0.872 High Similarity NPC476056
0.872 High Similarity NPC476255
0.872 High Similarity NPC62444
0.872 High Similarity NPC125465
0.8718 High Similarity NPC168085
0.8718 High Similarity NPC7025
0.8718 High Similarity NPC172329
0.8718 High Similarity NPC27221
0.8718 High Similarity NPC2569
0.8718 High Similarity NPC256672
0.8712 High Similarity NPC329669
0.8712 High Similarity NPC472278
0.8712 High Similarity NPC475055
0.8712 High Similarity NPC18100
0.8712 High Similarity NPC208120
0.8712 High Similarity NPC473313
0.8712 High Similarity NPC469395
0.8712 High Similarity NPC173587
0.871 High Similarity NPC470357
0.871 High Similarity NPC24136
0.871 High Similarity NPC290133
0.871 High Similarity NPC187282
0.871 High Similarity NPC470570
0.8706 High Similarity NPC8927
0.8706 High Similarity NPC228209
0.8704 High Similarity NPC61382
0.8704 High Similarity NPC476929
0.8704 High Similarity NPC103816
0.8701 High Similarity NPC473813
0.8701 High Similarity NPC475201
0.8701 High Similarity NPC473812
0.8696 High Similarity NPC85121
0.8696 High Similarity NPC125969
0.8693 High Similarity NPC111201
0.8693 High Similarity NPC171870
0.8688 High Similarity NPC470354
0.8688 High Similarity NPC472050
0.8688 High Similarity NPC164244
0.8688 High Similarity NPC470352
0.8684 High Similarity NPC37206
0.8684 High Similarity NPC137009
0.8684 High Similarity NPC270913
0.8683 High Similarity NPC469393
0.8683 High Similarity NPC154986
0.8683 High Similarity NPC98776
0.8679 High Similarity NPC210942
0.8679 High Similarity NPC183874
0.8679 High Similarity NPC169990
0.8679 High Similarity NPC214632
0.8679 High Similarity NPC472799
0.8679 High Similarity NPC135522
0.8675 High Similarity NPC193698
0.8671 High Similarity NPC23668
0.8671 High Similarity NPC193976
0.8671 High Similarity NPC258249
0.8671 High Similarity NPC170169
0.8671 High Similarity NPC473131
0.8671 High Similarity NPC115324
0.8671 High Similarity NPC470675
0.8662 High Similarity NPC269420
0.8662 High Similarity NPC65775
0.8662 High Similarity NPC178202
0.8662 High Similarity NPC471114
0.8662 High Similarity NPC233267
0.8662 High Similarity NPC10027
0.8662 High Similarity NPC291049
0.8662 High Similarity NPC198927
0.8659 High Similarity NPC146584
0.8659 High Similarity NPC472277
0.8659 High Similarity NPC21016
0.8659 High Similarity NPC472049
0.8654 High Similarity NPC123202
0.8654 High Similarity NPC22005
0.8654 High Similarity NPC300988
0.8654 High Similarity NPC7943
0.8654 High Similarity NPC10990
0.865 High Similarity NPC470694
0.865 High Similarity NPC94796
0.865 High Similarity NPC473022
0.8645 High Similarity NPC472447
0.8645 High Similarity NPC34482
0.8645 High Similarity NPC472446
0.8642 High Similarity NPC475107
0.8642 High Similarity NPC43490
0.8642 High Similarity NPC243701
0.8642 High Similarity NPC476283
0.8639 High Similarity NPC5671
0.8639 High Similarity NPC221820
0.8639 High Similarity NPC77179
0.8639 High Similarity NPC23553
0.8636 High Similarity NPC472006
0.8636 High Similarity NPC325346
0.8636 High Similarity NPC84266
0.8634 High Similarity NPC44199
0.8634 High Similarity NPC246466
0.8634 High Similarity NPC282390
0.8634 High Similarity NPC263483
0.8634 High Similarity NPC281137
0.8634 High Similarity NPC268360
0.8634 High Similarity NPC158542
0.8625 High Similarity NPC326910
0.8625 High Similarity NPC471116

  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 NPC313368 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
0.8766 High Similarity NPD2533 Approved
0.8766 High Similarity NPD2532 Approved
0.8766 High Similarity NPD2534 Approved
0.8684 High Similarity NPD2800 Approved
0.8526 High Similarity NPD4378 Clinical (unspecified phase)
0.8476 Intermediate Similarity NPD6959 Discontinued
0.8457 Intermediate Similarity NPD3882 Suspended
0.8375 Intermediate Similarity NPD6599 Discontinued
0.8333 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.8333 Intermediate Similarity NPD7819 Suspended
0.8293 Intermediate Similarity NPD7075 Discontinued
0.8221 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.8141 Intermediate Similarity NPD1549 Phase 2
0.8141 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.8095 Intermediate Similarity NPD5710 Approved
0.8095 Intermediate Similarity NPD6232 Discontinued
0.8095 Intermediate Similarity NPD5711 Approved
0.8084 Intermediate Similarity NPD5494 Approved
0.8077 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.8077 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.8065 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.8061 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.8059 Intermediate Similarity NPD7473 Discontinued
0.8052 Intermediate Similarity NPD1607 Approved
0.8049 Intermediate Similarity NPD6801 Discontinued
0.8049 Intermediate Similarity NPD1934 Approved
0.8037 Intermediate Similarity NPD4380 Phase 2
0.8013 Intermediate Similarity NPD2796 Approved
0.8 Intermediate Similarity NPD6799 Approved
0.7975 Intermediate Similarity NPD3226 Approved
0.795 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7949 Intermediate Similarity NPD1510 Phase 2
0.7935 Intermediate Similarity NPD6651 Approved
0.7931 Intermediate Similarity NPD6559 Discontinued
0.7929 Intermediate Similarity NPD1247 Approved
0.7925 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7922 Intermediate Similarity NPD1240 Approved
0.7907 Intermediate Similarity NPD3818 Discontinued
0.7901 Intermediate Similarity NPD1512 Approved
0.7898 Intermediate Similarity NPD6100 Approved
0.7898 Intermediate Similarity NPD6099 Approved
0.7895 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7895 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7895 Intermediate Similarity NPD6166 Phase 2
0.7892 Intermediate Similarity NPD2801 Approved
0.7879 Intermediate Similarity NPD7411 Suspended
0.7861 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7861 Intermediate Similarity NPD5844 Phase 1
0.7857 Intermediate Similarity NPD3749 Approved
0.7853 Intermediate Similarity NPD920 Approved
0.7844 Intermediate Similarity NPD3817 Phase 2
0.7833 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7812 Intermediate Similarity NPD3750 Approved
0.7811 Intermediate Similarity NPD919 Approved
0.7778 Intermediate Similarity NPD1511 Approved
0.7751 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.775 Intermediate Similarity NPD1243 Approved
0.7738 Intermediate Similarity NPD5402 Approved
0.7736 Intermediate Similarity NPD1471 Phase 3
0.7736 Intermediate Similarity NPD2344 Approved
0.7736 Intermediate Similarity NPD2346 Discontinued
0.7733 Intermediate Similarity NPD3926 Phase 2
0.773 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7709 Intermediate Similarity NPD8434 Phase 2
0.7702 Intermediate Similarity NPD4628 Phase 3
0.7692 Intermediate Similarity NPD7768 Phase 2
0.7692 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7688 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7673 Intermediate Similarity NPD1551 Phase 2
0.7673 Intermediate Similarity NPD2935 Discontinued
0.767 Intermediate Similarity NPD6797 Phase 2
0.7669 Intermediate Similarity NPD7390 Discontinued
0.7627 Intermediate Similarity NPD7251 Discontinued
0.7607 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7602 Intermediate Similarity NPD5537 Clinical (unspecified phase)
0.76 Intermediate Similarity NPD3751 Discontinued
0.7593 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7584 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7584 Intermediate Similarity NPD7808 Phase 3
0.7571 Intermediate Similarity NPD5953 Discontinued
0.7546 Intermediate Similarity NPD2309 Approved
0.7531 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.753 Intermediate Similarity NPD5403 Approved
0.7514 Intermediate Similarity NPD7074 Phase 3
0.75 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD3748 Approved
0.75 Intermediate Similarity NPD2799 Discontinued
0.7486 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7486 Intermediate Similarity NPD2403 Approved
0.7472 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7471 Intermediate Similarity NPD5761 Phase 2
0.7471 Intermediate Similarity NPD5760 Phase 2
0.7458 Intermediate Similarity NPD7054 Approved
0.7458 Intermediate Similarity NPD7286 Phase 2
0.7452 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7452 Intermediate Similarity NPD1699 Clinical (unspecified phase)
0.7447 Intermediate Similarity NPD6778 Approved
0.7447 Intermediate Similarity NPD6782 Approved
0.7447 Intermediate Similarity NPD6781 Approved
0.7447 Intermediate Similarity NPD6776 Approved
0.7447 Intermediate Similarity NPD6777 Approved
0.7447 Intermediate Similarity NPD6780 Approved
0.7447 Intermediate Similarity NPD6779 Approved
0.743 Intermediate Similarity NPD3658 Clinical (unspecified phase)
0.7421 Intermediate Similarity NPD7435 Discontinued
0.7416 Intermediate Similarity NPD7472 Approved
0.741 Intermediate Similarity NPD5401 Approved
0.741 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7371 Intermediate Similarity NPD7229 Phase 3
0.7368 Intermediate Similarity NPD1465 Phase 2
0.7348 Intermediate Similarity NPD8313 Approved
0.7348 Intermediate Similarity NPD8312 Approved
0.7342 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7337 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7337 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.733 Intermediate Similarity NPD7697 Approved
0.733 Intermediate Similarity NPD7696 Phase 3
0.733 Intermediate Similarity NPD7698 Approved
0.7322 Intermediate Similarity NPD8150 Discontinued
0.7312 Intermediate Similarity NPD230 Phase 1
0.731 Intermediate Similarity NPD37 Approved
0.7308 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7303 Intermediate Similarity NPD7893 Clinical (unspecified phase)
0.7299 Intermediate Similarity NPD6234 Discontinued
0.7292 Intermediate Similarity NPD7871 Phase 2
0.7292 Intermediate Similarity NPD7870 Phase 2
0.729 Intermediate Similarity NPD6696 Suspended
0.7283 Intermediate Similarity NPD4965 Approved
0.7283 Intermediate Similarity NPD4967 Phase 2
0.7283 Intermediate Similarity NPD4966 Approved
0.7278 Intermediate Similarity NPD4625 Phase 3
0.7273 Intermediate Similarity NPD3787 Discontinued
0.7264 Intermediate Similarity NPD8366 Approved
0.7262 Intermediate Similarity NPD6273 Approved
0.725 Intermediate Similarity NPD943 Approved
0.7244 Intermediate Similarity NPD1470 Approved
0.7233 Intermediate Similarity NPD2313 Discontinued
0.7232 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7231 Intermediate Similarity NPD8151 Discontinued
0.7226 Intermediate Similarity NPD4749 Approved
0.7212 Intermediate Similarity NPD2654 Approved
0.7195 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7194 Intermediate Similarity NPD7874 Approved
0.7194 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.7181 Intermediate Similarity NPD6534 Approved
0.7181 Intermediate Similarity NPD6535 Approved
0.7179 Intermediate Similarity NPD7701 Phase 2
0.7174 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7173 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7169 Intermediate Similarity NPD7003 Approved
0.7161 Intermediate Similarity NPD3972 Approved
0.7143 Intermediate Similarity NPD4060 Phase 1
0.7135 Intermediate Similarity NPD7458 Discontinued
0.7134 Intermediate Similarity NPD5408 Approved
0.7134 Intermediate Similarity NPD5406 Approved
0.7134 Intermediate Similarity NPD5404 Approved
0.7134 Intermediate Similarity NPD5405 Approved
0.7127 Intermediate Similarity NPD1729 Discontinued
0.7125 Intermediate Similarity NPD411 Approved
0.7125 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7122 Intermediate Similarity NPD8491 Approved
0.7105 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7099 Intermediate Similarity NPD447 Suspended
0.7094 Intermediate Similarity NPD7907 Approved
0.709 Intermediate Similarity NPD4363 Phase 3
0.709 Intermediate Similarity NPD4360 Phase 2
0.7071 Intermediate Similarity NPD7801 Approved
0.7068 Intermediate Similarity NPD7699 Phase 2
0.7068 Intermediate Similarity NPD7700 Phase 2
0.7053 Intermediate Similarity NPD4361 Phase 2
0.7053 Intermediate Similarity NPD4362 Clinical (unspecified phase)
0.7051 Intermediate Similarity NPD9717 Approved
0.7049 Intermediate Similarity NPD6764 Approved
0.7049 Intermediate Similarity NPD6765 Approved
0.7039 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7029 Intermediate Similarity NPD2296 Approved
0.7026 Intermediate Similarity NPD8320 Phase 1
0.7026 Intermediate Similarity NPD8319 Approved
0.7025 Intermediate Similarity NPD1203 Approved
0.7022 Intermediate Similarity NPD7199 Phase 2
0.7019 Intermediate Similarity NPD3764 Approved
0.7018 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7017 Intermediate Similarity NPD7228 Approved
0.7017 Intermediate Similarity NPD7177 Discontinued
0.7 Intermediate Similarity NPD4908 Phase 1
0.7 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD6832 Phase 2
0.6995 Remote Similarity NPD4665 Approved
0.6995 Remote Similarity NPD4111 Phase 1
0.6994 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6994 Remote Similarity NPD6355 Discontinued
0.6988 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6988 Remote Similarity NPD6002 Phase 3
0.6988 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6988 Remote Similarity NPD6004 Phase 3
0.6988 Remote Similarity NPD6005 Phase 3
0.6987 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6987 Remote Similarity NPD1201 Approved
0.6986 Remote Similarity NPD8067 Phase 3
0.697 Remote Similarity NPD7033 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