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ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC315772

*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
NPT2 Others Unspecified IC50 = 34.0 ug.mL-1 PMID[550473]

☑ 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 NPC315772 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
0.879 High Similarity NPC477221
0.878 High Similarity NPC71390
0.8758 High Similarity NPC263483
0.8727 High Similarity NPC477835
0.8696 High Similarity NPC474861
0.869 High Similarity NPC470333
0.8662 High Similarity NPC290194
0.8654 High Similarity NPC12402
0.865 High Similarity NPC472055
0.8642 High Similarity NPC317580
0.8631 High Similarity NPC477836
0.8614 High Similarity NPC30027
0.8599 High Similarity NPC470570
0.8599 High Similarity NPC143685
0.8598 High Similarity NPC266365
0.8598 High Similarity NPC18380
0.8589 High Similarity NPC472617
0.8589 High Similarity NPC326084
0.8589 High Similarity NPC470339
0.8581 High Similarity NPC474961
0.858 High Similarity NPC472054
0.8571 High Similarity NPC182921
0.8571 High Similarity NPC218870
0.8571 High Similarity NPC193698
0.8571 High Similarity NPC474824
0.8571 High Similarity NPC478231
0.8571 High Similarity NPC470408
0.8563 High Similarity NPC107009
0.8554 High Similarity NPC469664
0.8545 High Similarity NPC473022
0.8537 High Similarity NPC184326
0.8537 High Similarity NPC472618
0.8537 High Similarity NPC292863
0.8537 High Similarity NPC475449
0.8535 High Similarity NPC34482
0.8529 High Similarity NPC294149
0.8529 High Similarity NPC474345
0.8526 High Similarity NPC293545
0.8526 High Similarity NPC478202
0.8526 High Similarity NPC174905
0.8521 High Similarity NPC472620
0.8519 High Similarity NPC69043
0.8519 High Similarity NPC318270
0.8519 High Similarity NPC478230
0.8503 High Similarity NPC469394
0.8497 Intermediate Similarity NPC470332
0.8494 Intermediate Similarity NPC290160
0.8491 Intermediate Similarity NPC221352
0.8485 Intermediate Similarity NPC472261
0.8485 Intermediate Similarity NPC137232
0.8481 Intermediate Similarity NPC314437
0.8476 Intermediate Similarity NPC195167
0.8476 Intermediate Similarity NPC324736
0.8471 Intermediate Similarity NPC227841
0.8471 Intermediate Similarity NPC48762
0.8466 Intermediate Similarity NPC146211
0.8462 Intermediate Similarity NPC135524
0.8462 Intermediate Similarity NPC85310
0.8457 Intermediate Similarity NPC471695
0.8457 Intermediate Similarity NPC137301
0.8452 Intermediate Similarity NPC234497
0.8452 Intermediate Similarity NPC470341
0.8452 Intermediate Similarity NPC472622
0.8452 Intermediate Similarity NPC472058
0.8452 Intermediate Similarity NPC324522
0.8452 Intermediate Similarity NPC105414
0.8447 Intermediate Similarity NPC470569
0.8442 Intermediate Similarity NPC475974
0.8434 Intermediate Similarity NPC15374
0.843 Intermediate Similarity NPC470334
0.8428 Intermediate Similarity NPC477483
0.8428 Intermediate Similarity NPC325032
0.8428 Intermediate Similarity NPC37709
0.8424 Intermediate Similarity NPC472052
0.8424 Intermediate Similarity NPC186325
0.8424 Intermediate Similarity NPC472060
0.8424 Intermediate Similarity NPC470342
0.8415 Intermediate Similarity NPC472889
0.8408 Intermediate Similarity NPC295712
0.8408 Intermediate Similarity NPC451542
0.8408 Intermediate Similarity NPC159721
0.8408 Intermediate Similarity NPC313047
0.8408 Intermediate Similarity NPC471731
0.8408 Intermediate Similarity NPC474203
0.8405 Intermediate Similarity NPC170189
0.8405 Intermediate Similarity NPC68727
0.8405 Intermediate Similarity NPC208173
0.8405 Intermediate Similarity NPC472890
0.8405 Intermediate Similarity NPC66029
0.8405 Intermediate Similarity NPC478221
0.8402 Intermediate Similarity NPC54903
0.8402 Intermediate Similarity NPC286074
0.8402 Intermediate Similarity NPC472619
0.8397 Intermediate Similarity NPC313123
0.8397 Intermediate Similarity NPC472605
0.8397 Intermediate Similarity NPC472603
0.8397 Intermediate Similarity NPC158634
0.8397 Intermediate Similarity NPC478217
0.8397 Intermediate Similarity NPC472604
0.8397 Intermediate Similarity NPC305845
0.8397 Intermediate Similarity NPC290550
0.8397 Intermediate Similarity NPC204045
0.8395 Intermediate Similarity NPC51824
0.8395 Intermediate Similarity NPC184284
0.8395 Intermediate Similarity NPC76041
0.8395 Intermediate Similarity NPC474534
0.8395 Intermediate Similarity NPC115249
0.8395 Intermediate Similarity NPC113608
0.8395 Intermediate Similarity NPC470340
0.8395 Intermediate Similarity NPC470337
0.8395 Intermediate Similarity NPC478224
0.8395 Intermediate Similarity NPC273483
0.8395 Intermediate Similarity NPC175978
0.8395 Intermediate Similarity NPC470338
0.8395 Intermediate Similarity NPC474533
0.8395 Intermediate Similarity NPC268992
0.8393 Intermediate Similarity NPC17274
0.8393 Intermediate Similarity NPC120857
0.8393 Intermediate Similarity NPC85047
0.8393 Intermediate Similarity NPC125465
0.8393 Intermediate Similarity NPC472621
0.8391 Intermediate Similarity NPC293227
0.8391 Intermediate Similarity NPC475662
0.8391 Intermediate Similarity NPC473717
0.8391 Intermediate Similarity NPC473631
0.8387 Intermediate Similarity NPC32360
0.8387 Intermediate Similarity NPC268052
0.8385 Intermediate Similarity NPC147735
0.8385 Intermediate Similarity NPC315520
0.8385 Intermediate Similarity NPC470568
0.8385 Intermediate Similarity NPC205766
0.8383 Intermediate Similarity NPC476295
0.8383 Intermediate Similarity NPC469395
0.8382 Intermediate Similarity NPC70318
0.8377 Intermediate Similarity NPC178467
0.8377 Intermediate Similarity NPC65837
0.8377 Intermediate Similarity NPC474849
0.8377 Intermediate Similarity NPC474771
0.8377 Intermediate Similarity NPC149372
0.8375 Intermediate Similarity NPC240253
0.8375 Intermediate Similarity NPC290695
0.8375 Intermediate Similarity NPC106524
0.8375 Intermediate Similarity NPC471641
0.8375 Intermediate Similarity NPC153417
0.8375 Intermediate Similarity NPC471642
0.8375 Intermediate Similarity NPC240622
0.8373 Intermediate Similarity NPC189552
0.8373 Intermediate Similarity NPC273467
0.8365 Intermediate Similarity NPC147250
0.8364 Intermediate Similarity NPC177650
0.8364 Intermediate Similarity NPC90497
0.8363 Intermediate Similarity NPC229051
0.8354 Intermediate Similarity NPC21599
0.8354 Intermediate Similarity NPC478027
0.8354 Intermediate Similarity NPC32867
0.8354 Intermediate Similarity NPC474360
0.8354 Intermediate Similarity NPC193703
0.8354 Intermediate Similarity NPC244691
0.8354 Intermediate Similarity NPC471906
0.8354 Intermediate Similarity NPC42540
0.8354 Intermediate Similarity NPC151607
0.8353 Intermediate Similarity NPC298778
0.8344 Intermediate Similarity NPC474621
0.8344 Intermediate Similarity NPC471733
0.8344 Intermediate Similarity NPC474622
0.8344 Intermediate Similarity NPC472211
0.8344 Intermediate Similarity NPC470102
0.8344 Intermediate Similarity NPC193555
0.8344 Intermediate Similarity NPC214632
0.8344 Intermediate Similarity NPC469520
0.8343 Intermediate Similarity NPC76647
0.8333 Intermediate Similarity NPC156872
0.8333 Intermediate Similarity NPC315221
0.8333 Intermediate Similarity NPC91809
0.8333 Intermediate Similarity NPC133856
0.8333 Intermediate Similarity NPC472600
0.8333 Intermediate Similarity NPC470986
0.8333 Intermediate Similarity NPC472601
0.8333 Intermediate Similarity NPC275903
0.8324 Intermediate Similarity NPC207467
0.8323 Intermediate Similarity NPC191835
0.8323 Intermediate Similarity NPC94248
0.8323 Intermediate Similarity NPC472059
0.8323 Intermediate Similarity NPC472403
0.8323 Intermediate Similarity NPC212693
0.8314 Intermediate Similarity NPC477991
0.8314 Intermediate Similarity NPC477992
0.8314 Intermediate Similarity NPC68381
0.8313 Intermediate Similarity NPC81835
0.8313 Intermediate Similarity NPC162751
0.8313 Intermediate Similarity NPC143050
0.8313 Intermediate Similarity NPC312993
0.8313 Intermediate Similarity NPC52161
0.8313 Intermediate Similarity NPC472036
0.8313 Intermediate Similarity NPC119767
0.8304 Intermediate Similarity NPC473113
0.8303 Intermediate Similarity NPC474637
0.8303 Intermediate Similarity NPC246466
0.8303 Intermediate Similarity NPC475184
0.8303 Intermediate Similarity NPC478226

  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 NPC315772 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
0.8471 Intermediate Similarity NPD7390 Discontinued
0.8373 Intermediate Similarity NPD6959 Discontinued
0.8182 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.8176 Intermediate Similarity NPD7473 Discontinued
0.8121 Intermediate Similarity NPD7819 Suspended
0.8118 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.811 Intermediate Similarity NPD7411 Suspended
0.8107 Intermediate Similarity NPD6232 Discontinued
0.8077 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.8075 Intermediate Similarity NPD2534 Approved
0.8075 Intermediate Similarity NPD2533 Approved
0.8075 Intermediate Similarity NPD2532 Approved
0.8049 Intermediate Similarity NPD4380 Phase 2
0.8038 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7879 Intermediate Similarity NPD3226 Approved
0.7853 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7845 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7821 Intermediate Similarity NPD8150 Discontinued
0.7799 Intermediate Similarity NPD5406 Approved
0.7799 Intermediate Similarity NPD5405 Approved
0.7799 Intermediate Similarity NPD5404 Approved
0.7799 Intermediate Similarity NPD5408 Approved
0.7798 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7771 Intermediate Similarity NPD5844 Phase 1
0.7765 Intermediate Similarity NPD7075 Discontinued
0.7753 Intermediate Similarity NPD8312 Approved
0.7753 Intermediate Similarity NPD8313 Approved
0.7744 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7738 Intermediate Similarity NPD6801 Discontinued
0.7735 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7716 Intermediate Similarity NPD7003 Approved
0.7716 Intermediate Similarity NPD3750 Approved
0.7706 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7706 Intermediate Similarity NPD7768 Phase 2
0.7701 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7701 Intermediate Similarity NPD6166 Phase 2
0.7701 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.767 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7665 Intermediate Similarity NPD7458 Discontinued
0.7661 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7636 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7625 Intermediate Similarity NPD1510 Phase 2
0.7607 Intermediate Similarity NPD8166 Discontinued
0.7604 Intermediate Similarity NPD8151 Discontinued
0.7588 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7584 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7578 Intermediate Similarity NPD2935 Discontinued
0.7571 Intermediate Similarity NPD7054 Approved
0.7558 Intermediate Similarity NPD3749 Approved
0.7546 Intermediate Similarity NPD2800 Approved
0.7546 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7544 Intermediate Similarity NPD5402 Approved
0.7544 Intermediate Similarity NPD3817 Phase 2
0.7531 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7531 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7529 Intermediate Similarity NPD1934 Approved
0.7529 Intermediate Similarity NPD37 Approved
0.7528 Intermediate Similarity NPD7472 Approved
0.7528 Intermediate Similarity NPD7074 Phase 3
0.7515 Intermediate Similarity NPD6599 Discontinued
0.7514 Intermediate Similarity NPD3818 Discontinued
0.75 Intermediate Similarity NPD4965 Approved
0.75 Intermediate Similarity NPD4967 Phase 2
0.75 Intermediate Similarity NPD4966 Approved
0.75 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD6651 Approved
0.7486 Intermediate Similarity NPD5711 Approved
0.7486 Intermediate Similarity NPD6797 Phase 2
0.7486 Intermediate Similarity NPD5710 Approved
0.7485 Intermediate Similarity NPD6273 Approved
0.7485 Intermediate Similarity NPD2801 Approved
0.7485 Intermediate Similarity NPD1549 Phase 2
0.7471 Intermediate Similarity NPD5494 Approved
0.7469 Intermediate Similarity NPD2796 Approved
0.7456 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7444 Intermediate Similarity NPD6559 Discontinued
0.7444 Intermediate Similarity NPD7251 Discontinued
0.7435 Intermediate Similarity NPD7435 Discontinued
0.7425 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7423 Intermediate Similarity NPD2346 Discontinued
0.7416 Intermediate Similarity NPD7228 Approved
0.7414 Intermediate Similarity NPD6234 Discontinued
0.7407 Intermediate Similarity NPD3748 Approved
0.7403 Intermediate Similarity NPD7808 Phase 3
0.7396 Intermediate Similarity NPD8319 Approved
0.7396 Intermediate Similarity NPD8320 Phase 1
0.7394 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7391 Intermediate Similarity NPD1607 Approved
0.738 Intermediate Similarity NPD6534 Approved
0.738 Intermediate Similarity NPD6535 Approved
0.7375 Intermediate Similarity NPD1240 Approved
0.7372 Intermediate Similarity NPD1470 Approved
0.7368 Intermediate Similarity NPD6780 Approved
0.7368 Intermediate Similarity NPD6776 Approved
0.7368 Intermediate Similarity NPD6778 Approved
0.7368 Intermediate Similarity NPD6777 Approved
0.7368 Intermediate Similarity NPD6781 Approved
0.7368 Intermediate Similarity NPD6782 Approved
0.7368 Intermediate Similarity NPD6779 Approved
0.7365 Intermediate Similarity NPD1511 Approved
0.7338 Intermediate Similarity NPD1201 Approved
0.7337 Intermediate Similarity NPD5403 Approved
0.7337 Intermediate Similarity NPD8434 Phase 2
0.7306 Intermediate Similarity NPD7871 Phase 2
0.7306 Intermediate Similarity NPD7870 Phase 2
0.7301 Intermediate Similarity NPD2799 Discontinued
0.7289 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7289 Intermediate Similarity NPD4628 Phase 3
0.7283 Intermediate Similarity NPD1465 Phase 2
0.7278 Intermediate Similarity NPD1512 Approved
0.7267 Intermediate Similarity NPD943 Approved
0.7263 Intermediate Similarity NPD7699 Phase 2
0.7263 Intermediate Similarity NPD7700 Phase 2
0.7262 Intermediate Similarity NPD6799 Approved
0.7256 Intermediate Similarity NPD6100 Approved
0.7256 Intermediate Similarity NPD6099 Approved
0.7254 Intermediate Similarity NPD7698 Approved
0.7254 Intermediate Similarity NPD7696 Phase 3
0.7254 Intermediate Similarity NPD7697 Approved
0.7235 Intermediate Similarity NPD920 Approved
0.7222 Intermediate Similarity NPD230 Phase 1
0.7219 Intermediate Similarity NPD5401 Approved
0.7208 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.7208 Intermediate Similarity NPD7874 Approved
0.72 Intermediate Similarity NPD3882 Suspended
0.7198 Intermediate Similarity NPD5953 Discontinued
0.7191 Intermediate Similarity NPD7229 Phase 3
0.7152 Intermediate Similarity NPD1551 Phase 2
0.7143 Intermediate Similarity NPD2313 Discontinued
0.7143 Intermediate Similarity NPD6214 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD3764 Approved
0.7143 Intermediate Similarity NPD6213 Phase 3
0.7143 Intermediate Similarity NPD6212 Phase 3
0.7143 Intermediate Similarity NPD3268 Approved
0.7143 Intermediate Similarity NPD6190 Approved
0.7127 Intermediate Similarity NPD3751 Discontinued
0.7126 Intermediate Similarity NPD1243 Approved
0.712 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7118 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7113 Intermediate Similarity NPD6823 Phase 2
0.7107 Intermediate Similarity NPD7701 Phase 2
0.7101 Intermediate Similarity NPD7236 Approved
0.7099 Intermediate Similarity NPD6663 Approved
0.7097 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7095 Intermediate Similarity NPD3787 Discontinued
0.7091 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7088 Intermediate Similarity NPD7286 Phase 2
0.7085 Intermediate Similarity NPD7783 Phase 2
0.7085 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.7085 Intermediate Similarity NPD7801 Approved
0.7065 Intermediate Similarity NPD7240 Approved
0.7063 Intermediate Similarity NPD5736 Approved
0.7045 Intermediate Similarity NPD8438 Clinical (unspecified phase)
0.7039 Intermediate Similarity NPD8127 Discontinued
0.7039 Intermediate Similarity NPD7199 Phase 2
0.7037 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7031 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7016 Intermediate Similarity NPD4363 Phase 3
0.7016 Intermediate Similarity NPD4360 Phase 2
0.701 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.6994 Remote Similarity NPD7239 Suspended
0.6988 Remote Similarity NPD3299 Clinical (unspecified phase)
0.6959 Remote Similarity NPD8285 Discontinued
0.6944 Remote Similarity NPD1247 Approved
0.6942 Remote Similarity NPD8155 Clinical (unspecified phase)
0.694 Remote Similarity NPD7177 Discontinued
0.6937 Remote Similarity NPD1164 Approved
0.6936 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6933 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6927 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6927 Remote Similarity NPD919 Approved
0.6919 Remote Similarity NPD7211 Clinical (unspecified phase)
0.6909 Remote Similarity NPD5124 Phase 1
0.6909 Remote Similarity NPD5123 Clinical (unspecified phase)
0.6901 Remote Similarity NPD3300 Phase 2
0.6894 Remote Similarity NPD2798 Approved
0.6893 Remote Similarity NPD8455 Phase 2
0.6893 Remote Similarity NPD5761 Phase 2
0.6893 Remote Similarity NPD5760 Phase 2
0.6886 Remote Similarity NPD7033 Discontinued
0.6884 Remote Similarity NPD6973 Clinical (unspecified phase)
0.6879 Remote Similarity NPD3019 Approved
0.6879 Remote Similarity NPD2932 Approved
0.6875 Remote Similarity NPD7615 Clinical (unspecified phase)
0.6875 Remote Similarity NPD1283 Approved
0.6871 Remote Similarity NPD7008 Discontinued
0.6868 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6854 Remote Similarity NPD4288 Approved
0.6848 Remote Similarity NPD2979 Phase 3
0.6845 Remote Similarity NPD2438 Suspended
0.6832 Remote Similarity NPD3266 Approved
0.6832 Remote Similarity NPD3267 Approved
0.6832 Remote Similarity NPD2797 Approved
0.6829 Remote Similarity NPD6410 Clinical (unspecified phase)
0.681 Remote Similarity NPD4908 Phase 1
0.681 Remote Similarity NPD6832 Phase 2
0.6809 Remote Similarity NPD5035 Approved
0.6805 Remote Similarity NPD2344 Approved
0.6791 Remote Similarity NPD7685 Pre-registration

  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