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: NPC315731

*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
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 70469.31 nM PMID[565707]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT306 Cell Line PC-3 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 100000.0 nM PMID[565707]

☑ 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 NPC315731 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
0.9737 High Similarity NPC184208
0.9737 High Similarity NPC8538
0.9079 High Similarity NPC469880
0.8974 High Similarity NPC139712
0.8933 High Similarity NPC329890
0.8795 High Similarity NPC199382
0.8721 High Similarity NPC109406
0.8684 High Similarity NPC329914
0.8667 High Similarity NPC476037
0.8605 High Similarity NPC206679
0.8605 High Similarity NPC476084
0.8605 High Similarity NPC476075
0.8605 High Similarity NPC471324
0.8605 High Similarity NPC114172
0.859 High Similarity NPC188860
0.859 High Similarity NPC477202
0.8571 High Similarity NPC316138
0.8571 High Similarity NPC313658
0.8553 High Similarity NPC316185
0.8506 High Similarity NPC159092
0.8481 Intermediate Similarity NPC477203
0.8481 Intermediate Similarity NPC233071
0.8462 Intermediate Similarity NPC327041
0.8462 Intermediate Similarity NPC285840
0.8452 Intermediate Similarity NPC61527
0.8442 Intermediate Similarity NPC477085
0.8421 Intermediate Similarity NPC4299
0.8421 Intermediate Similarity NPC476012
0.8333 Intermediate Similarity NPC315843
0.8315 Intermediate Similarity NPC300710
0.8312 Intermediate Similarity NPC477086
0.8312 Intermediate Similarity NPC477087
0.8289 Intermediate Similarity NPC101622
0.8272 Intermediate Similarity NPC226226
0.8272 Intermediate Similarity NPC1180
0.8272 Intermediate Similarity NPC471537
0.8272 Intermediate Similarity NPC55304
0.825 Intermediate Similarity NPC84360
0.8242 Intermediate Similarity NPC475653
0.8222 Intermediate Similarity NPC288350
0.8222 Intermediate Similarity NPC255410
0.8222 Intermediate Similarity NPC173329
0.8214 Intermediate Similarity NPC160517
0.8214 Intermediate Similarity NPC78673
0.8214 Intermediate Similarity NPC186155
0.8205 Intermediate Similarity NPC327383
0.8205 Intermediate Similarity NPC185186
0.8171 Intermediate Similarity NPC470147
0.8171 Intermediate Similarity NPC133226
0.814 Intermediate Similarity NPC477959
0.8133 Intermediate Similarity NPC146811
0.8132 Intermediate Similarity NPC120299
0.8132 Intermediate Similarity NPC475332
0.8118 Intermediate Similarity NPC471494
0.8101 Intermediate Similarity NPC107654
0.809 Intermediate Similarity NPC472196
0.809 Intermediate Similarity NPC238090
0.809 Intermediate Similarity NPC472195
0.8072 Intermediate Similarity NPC112868
0.8068 Intermediate Similarity NPC177668
0.8068 Intermediate Similarity NPC3952
0.8049 Intermediate Similarity NPC470149
0.8049 Intermediate Similarity NPC470148
0.8049 Intermediate Similarity NPC180725
0.8043 Intermediate Similarity NPC203627
0.8025 Intermediate Similarity NPC315394
0.8023 Intermediate Similarity NPC311163
0.8023 Intermediate Similarity NPC47220
0.8023 Intermediate Similarity NPC186332
0.8023 Intermediate Similarity NPC315395
0.8023 Intermediate Similarity NPC316426
0.8 Intermediate Similarity NPC469491
0.8 Intermediate Similarity NPC159698
0.7979 Intermediate Similarity NPC473596
0.7955 Intermediate Similarity NPC133450
0.7949 Intermediate Similarity NPC473361
0.7949 Intermediate Similarity NPC329904
0.7931 Intermediate Similarity NPC86005
0.7927 Intermediate Similarity NPC248775
0.7907 Intermediate Similarity NPC242233
0.7889 Intermediate Similarity NPC476049
0.7882 Intermediate Similarity NPC16488
0.7882 Intermediate Similarity NPC116543
0.7882 Intermediate Similarity NPC474809
0.7875 Intermediate Similarity NPC477204
0.7872 Intermediate Similarity NPC57586
0.7872 Intermediate Similarity NPC471637
0.7872 Intermediate Similarity NPC2313
0.7872 Intermediate Similarity NPC475157
0.7872 Intermediate Similarity NPC154132
0.7872 Intermediate Similarity NPC475655
0.7865 Intermediate Similarity NPC313670
0.7865 Intermediate Similarity NPC473448
0.7857 Intermediate Similarity NPC475944
0.7857 Intermediate Similarity NPC474894
0.7849 Intermediate Similarity NPC161855
0.7848 Intermediate Similarity NPC472254
0.7848 Intermediate Similarity NPC293114
0.7841 Intermediate Similarity NPC260343
0.7831 Intermediate Similarity NPC86971
0.7831 Intermediate Similarity NPC477088
0.7826 Intermediate Similarity NPC473291
0.7821 Intermediate Similarity NPC151481
0.7816 Intermediate Similarity NPC164393
0.7816 Intermediate Similarity NPC122502
0.7816 Intermediate Similarity NPC208473
0.7805 Intermediate Similarity NPC474026
0.7802 Intermediate Similarity NPC256368
0.7778 Intermediate Similarity NPC260396
0.7765 Intermediate Similarity NPC224455
0.7753 Intermediate Similarity NPC212598
0.775 Intermediate Similarity NPC284006
0.7732 Intermediate Similarity NPC315070
0.7722 Intermediate Similarity NPC469660
0.7717 Intermediate Similarity NPC272050
0.7711 Intermediate Similarity NPC209135
0.7711 Intermediate Similarity NPC474816
0.7708 Intermediate Similarity NPC197736
0.7701 Intermediate Similarity NPC11804
0.7674 Intermediate Similarity NPC44261
0.7674 Intermediate Similarity NPC161045
0.7667 Intermediate Similarity NPC475855
0.7654 Intermediate Similarity NPC470686
0.7634 Intermediate Similarity NPC472995
0.7625 Intermediate Similarity NPC477084
0.7619 Intermediate Similarity NPC321728
0.7614 Intermediate Similarity NPC305475
0.7614 Intermediate Similarity NPC475461
0.7609 Intermediate Similarity NPC474247
0.7595 Intermediate Similarity NPC475004
0.759 Intermediate Similarity NPC262747
0.7586 Intermediate Similarity NPC473308
0.7582 Intermediate Similarity NPC158061
0.7579 Intermediate Similarity NPC475053
0.7576 Intermediate Similarity NPC470024
0.7564 Intermediate Similarity NPC472266
0.7558 Intermediate Similarity NPC477385
0.7558 Intermediate Similarity NPC10080
0.7558 Intermediate Similarity NPC123908
0.7558 Intermediate Similarity NPC477390
0.7556 Intermediate Similarity NPC295312
0.7553 Intermediate Similarity NPC40812
0.7528 Intermediate Similarity NPC160138
0.7527 Intermediate Similarity NPC36954
0.7527 Intermediate Similarity NPC304886
0.75 Intermediate Similarity NPC261380
0.75 Intermediate Similarity NPC162615
0.75 Intermediate Similarity NPC205034
0.75 Intermediate Similarity NPC182292
0.75 Intermediate Similarity NPC93763
0.75 Intermediate Similarity NPC228451
0.75 Intermediate Similarity NPC108816
0.75 Intermediate Similarity NPC137033
0.75 Intermediate Similarity NPC152778
0.75 Intermediate Similarity NPC192006
0.75 Intermediate Similarity NPC475838
0.75 Intermediate Similarity NPC59646
0.75 Intermediate Similarity NPC255307
0.75 Intermediate Similarity NPC125674
0.7475 Intermediate Similarity NPC109376
0.7474 Intermediate Similarity NPC255592
0.7474 Intermediate Similarity NPC261377
0.7474 Intermediate Similarity NPC308567
0.7474 Intermediate Similarity NPC65700
0.7473 Intermediate Similarity NPC179394
0.7473 Intermediate Similarity NPC474761
0.7473 Intermediate Similarity NPC144133
0.7473 Intermediate Similarity NPC476004
0.7473 Intermediate Similarity NPC182136
0.7471 Intermediate Similarity NPC40746
0.7471 Intermediate Similarity NPC473315
0.7471 Intermediate Similarity NPC170377
0.7471 Intermediate Similarity NPC142111
0.7471 Intermediate Similarity NPC250315
0.7471 Intermediate Similarity NPC169575
0.747 Intermediate Similarity NPC301525
0.7468 Intermediate Similarity NPC474823
0.7447 Intermediate Similarity NPC230800
0.7447 Intermediate Similarity NPC165332
0.7447 Intermediate Similarity NPC180722
0.7447 Intermediate Similarity NPC195645
0.7447 Intermediate Similarity NPC16967
0.7447 Intermediate Similarity NPC279621
0.7447 Intermediate Similarity NPC476315
0.7444 Intermediate Similarity NPC476805
0.7444 Intermediate Similarity NPC60765
0.7444 Intermediate Similarity NPC474471
0.7444 Intermediate Similarity NPC475819
0.7444 Intermediate Similarity NPC227379
0.7442 Intermediate Similarity NPC325031
0.7419 Intermediate Similarity NPC470521
0.7419 Intermediate Similarity NPC5418
0.7416 Intermediate Similarity NPC469483
0.7416 Intermediate Similarity NPC116575
0.7416 Intermediate Similarity NPC234038
0.7407 Intermediate Similarity NPC475762
0.74 Intermediate Similarity NPC224660
0.7391 Intermediate Similarity NPC32494
0.7391 Intermediate Similarity NPC175842
0.7386 Intermediate Similarity NPC302360

  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 NPC315731 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
0.8706 High Similarity NPD7838 Discovery
0.8043 Intermediate Similarity NPD8029 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD7983 Approved
0.7667 Intermediate Similarity NPD6698 Approved
0.7667 Intermediate Similarity NPD46 Approved
0.7447 Intermediate Similarity NPD7839 Suspended
0.7396 Intermediate Similarity NPD6648 Approved
0.7326 Intermediate Similarity NPD5790 Clinical (unspecified phase)
0.732 Intermediate Similarity NPD5344 Discontinued
0.7312 Intermediate Similarity NPD5779 Approved
0.7312 Intermediate Similarity NPD5778 Approved
0.7283 Intermediate Similarity NPD5785 Approved
0.7273 Intermediate Similarity NPD7154 Phase 3
0.7204 Intermediate Similarity NPD7637 Suspended
0.7191 Intermediate Similarity NPD6400 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD4250 Approved
0.7143 Intermediate Similarity NPD4251 Approved
0.7126 Intermediate Similarity NPD4820 Approved
0.7126 Intermediate Similarity NPD4819 Approved
0.7126 Intermediate Similarity NPD4821 Approved
0.7126 Intermediate Similarity NPD4822 Approved
0.7111 Intermediate Similarity NPD5363 Approved
0.7093 Intermediate Similarity NPD4268 Approved
0.7093 Intermediate Similarity NPD4271 Approved
0.7089 Intermediate Similarity NPD2685 Clinical (unspecified phase)
0.7033 Intermediate Similarity NPD4249 Approved
0.6914 Remote Similarity NPD4247 Clinical (unspecified phase)
0.6889 Remote Similarity NPD5362 Discontinued
0.6796 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6795 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6778 Remote Similarity NPD4270 Approved
0.6778 Remote Similarity NPD5209 Approved
0.6778 Remote Similarity NPD4269 Approved
0.6768 Remote Similarity NPD4225 Approved
0.6744 Remote Similarity NPD8039 Approved
0.6739 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6705 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6703 Remote Similarity NPD6695 Phase 3
0.6703 Remote Similarity NPD5331 Approved
0.6703 Remote Similarity NPD5332 Approved
0.67 Remote Similarity NPD7640 Approved
0.67 Remote Similarity NPD7639 Approved
0.6667 Remote Similarity NPD4790 Discontinued
0.6667 Remote Similarity NPD5786 Approved
0.6633 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6632 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6632 Remote Similarity NPD6101 Approved
0.663 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6604 Remote Similarity NPD6371 Approved
0.66 Remote Similarity NPD7638 Approved
0.6596 Remote Similarity NPD7750 Discontinued
0.6593 Remote Similarity NPD6435 Approved
0.6571 Remote Similarity NPD6686 Approved
0.6556 Remote Similarity NPD7332 Phase 2
0.6556 Remote Similarity NPD7514 Phase 3
0.6556 Remote Similarity NPD4252 Approved
0.6552 Remote Similarity NPD8264 Approved
0.6543 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6542 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6517 Remote Similarity NPD7145 Approved
0.6495 Remote Similarity NPD6411 Approved
0.6491 Remote Similarity NPD7830 Approved
0.6491 Remote Similarity NPD7829 Approved
0.6484 Remote Similarity NPD6902 Approved
0.6484 Remote Similarity NPD5369 Approved
0.6444 Remote Similarity NPD6929 Approved
0.6421 Remote Similarity NPD7524 Approved
0.6404 Remote Similarity NPD4756 Discovery
0.6404 Remote Similarity NPD5776 Phase 2
0.6404 Remote Similarity NPD6925 Approved
0.64 Remote Similarity NPD4792 Clinical (unspecified phase)
0.6396 Remote Similarity NPD7505 Discontinued
0.6383 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6374 Remote Similarity NPD5368 Approved
0.6374 Remote Similarity NPD6931 Approved
0.6374 Remote Similarity NPD6930 Phase 2
0.6346 Remote Similarity NPD6647 Phase 2
0.6322 Remote Similarity NPD4732 Discontinued
0.6316 Remote Similarity NPD8515 Approved
0.6316 Remote Similarity NPD7503 Approved
0.6316 Remote Similarity NPD8513 Phase 3
0.6316 Remote Similarity NPD8516 Approved
0.6316 Remote Similarity NPD8517 Approved
0.6296 Remote Similarity NPD4194 Approved
0.6296 Remote Similarity NPD4192 Approved
0.6296 Remote Similarity NPD4193 Approved
0.6296 Remote Similarity NPD4191 Approved
0.6289 Remote Similarity NPD5370 Suspended
0.6239 Remote Similarity NPD7116 Clinical (unspecified phase)
0.6237 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6222 Remote Similarity NPD6932 Approved
0.6196 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6182 Remote Similarity NPD6053 Discontinued
0.6174 Remote Similarity NPD8444 Approved
0.6162 Remote Similarity NPD7087 Discontinued
0.6162 Remote Similarity NPD4810 Clinical (unspecified phase)
0.6154 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6129 Remote Similarity NPD6898 Phase 1
0.6122 Remote Similarity NPD1695 Approved
0.6106 Remote Similarity NPD7115 Discovery
0.6106 Remote Similarity NPD7500 Approved
0.6102 Remote Similarity NPD8273 Phase 1
0.6095 Remote Similarity NPD7632 Discontinued
0.6075 Remote Similarity NPD4211 Phase 1
0.6053 Remote Similarity NPD7641 Discontinued
0.605 Remote Similarity NPD8074 Phase 3
0.6042 Remote Similarity NPD6893 Approved
0.6042 Remote Similarity NPD1694 Approved
0.6034 Remote Similarity NPD8033 Approved
0.6 Remote Similarity NPD6110 Phase 1
0.5966 Remote Similarity NPD8451 Approved
0.5952 Remote Similarity NPD3197 Phase 1
0.5948 Remote Similarity NPD8294 Approved
0.5948 Remote Similarity NPD8377 Approved
0.5932 Remote Similarity NPD7642 Approved
0.5926 Remote Similarity NPD6640 Phase 3
0.5917 Remote Similarity NPD8448 Approved
0.5914 Remote Similarity NPD6683 Phase 2
0.5913 Remote Similarity NPD7328 Approved
0.5913 Remote Similarity NPD7327 Approved
0.5909 Remote Similarity NPD7144 Approved
0.5909 Remote Similarity NPD7143 Approved
0.5904 Remote Similarity NPD368 Approved
0.59 Remote Similarity NPD7136 Phase 2
0.5897 Remote Similarity NPD8296 Approved
0.5897 Remote Similarity NPD8335 Approved
0.5897 Remote Similarity NPD8378 Approved
0.5897 Remote Similarity NPD8380 Approved
0.5897 Remote Similarity NPD8379 Approved
0.5889 Remote Similarity NPD6926 Approved
0.5889 Remote Similarity NPD6924 Approved
0.5882 Remote Similarity NPD7748 Approved
0.5882 Remote Similarity NPD5282 Discontinued
0.5882 Remote Similarity NPD8340 Approved
0.5882 Remote Similarity NPD8299 Approved
0.5882 Remote Similarity NPD8341 Approved
0.5882 Remote Similarity NPD8342 Approved
0.5872 Remote Similarity NPD6685 Approved
0.5862 Remote Similarity NPD7516 Approved
0.5856 Remote Similarity NPD6421 Discontinued
0.5843 Remote Similarity NPD7151 Approved
0.5843 Remote Similarity NPD7150 Approved
0.5843 Remote Similarity NPD7152 Approved
0.58 Remote Similarity NPD6051 Approved
0.5795 Remote Similarity NPD6922 Approved
0.5795 Remote Similarity NPD6923 Approved
0.5789 Remote Similarity NPD4220 Pre-registration
0.578 Remote Similarity NPD5048 Discontinued
0.5772 Remote Similarity NPD8392 Approved
0.5772 Remote Similarity NPD8390 Approved
0.5772 Remote Similarity NPD8391 Approved
0.5761 Remote Similarity NPD6933 Approved
0.5752 Remote Similarity NPD8297 Approved
0.575 Remote Similarity NPD342 Phase 1
0.5748 Remote Similarity NPD7966 Clinical (unspecified phase)
0.5741 Remote Similarity NPD5738 Clinical (unspecified phase)
0.5732 Remote Similarity NPD585 Clinical (unspecified phase)
0.5726 Remote Similarity NPD7260 Phase 2
0.5714 Remote Similarity NPD7623 Phase 3
0.5714 Remote Similarity NPD6083 Phase 2
0.5714 Remote Similarity NPD1696 Phase 3
0.5714 Remote Similarity NPD7624 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6084 Phase 2
0.5714 Remote Similarity NPD7902 Approved
0.5686 Remote Similarity NPD7515 Phase 2
0.5679 Remote Similarity NPD4219 Approved
0.5678 Remote Similarity NPD7299 Clinical (unspecified phase)
0.5676 Remote Similarity NPD6881 Approved
0.5676 Remote Similarity NPD6899 Approved
0.5664 Remote Similarity NPD8130 Phase 1
0.5664 Remote Similarity NPD6650 Approved
0.5664 Remote Similarity NPD6649 Approved
0.5657 Remote Similarity NPD6422 Discontinued
0.5656 Remote Similarity NPD7746 Phase 1
0.5656 Remote Similarity NPD7747 Phase 1
0.5641 Remote Similarity NPD6927 Phase 3
0.5638 Remote Similarity NPD3732 Approved
0.5632 Remote Similarity NPD7331 Phase 2
0.5631 Remote Similarity NPD6399 Phase 3
0.563 Remote Similarity NPD7739 Clinical (unspecified phase)
0.5625 Remote Similarity NPD3194 Approved
0.5625 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5625 Remote Similarity NPD3195 Phase 2
0.5625 Remote Similarity NPD6413 Approved
0.5625 Remote Similarity NPD3196 Approved
0.5625 Remote Similarity NPD4266 Approved
0.5614 Remote Similarity NPD6912 Phase 3
0.5614 Remote Similarity NPD6882 Approved
0.5612 Remote Similarity NPD5766 Clinical (unspecified phase)

  Bioactivity similarity: Similar Natural Products in NPASS

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

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

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