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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: NPC263937

*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
NPT3239 Individual Protein Nerve growth factor receptor Trk-A Homo sapiens IC50 = 1.2 nM PMID[514204]
NPT1478 Individual Protein Vascular endothelial growth factor receptor 2 Homo sapiens IC50 = 19.0 nM PMID[514204]
NPT2626 Individual Protein Myosin light chain kinase, smooth muscle Homo sapiens IC50 = 25.0 nM PMID[514204]
NPT3239 Individual Protein Nerve growth factor receptor Trk-A Homo sapiens IC50 = 1.2 nM PMID[514205]
NPT1478 Individual Protein Vascular endothelial growth factor receptor 2 Homo sapiens IC50 = 19.0 nM PMID[514205]
NPT3239 Individual Protein Nerve growth factor receptor Trk-A Homo sapiens IC50 = 5.0 nM PMID[514205]
NPT316 Protein Family Protein kinase C (PKC) Homo sapiens IC50 = 114.0 nM PMID[514204]
NPT2 Others Unspecified IC50 = 114.0 nM PMID[514205]
NPT2 Others Unspecified Ratio = 95.0 n.a. PMID[514205]
NPT887 Individual Protein Protein kinase C theta Homo sapiens Inhibition > 50.0 % PMID[514206]
NPT887 Individual Protein Protein kinase C theta Homo sapiens IC50 = 1090.0 nM PMID[514206]

☑ 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 NPC263937 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 NPC94428
0.8539 High Similarity NPC313884
0.8539 High Similarity NPC98371
0.8276 Intermediate Similarity NPC107836
0.7724 Intermediate Similarity NPC1203
0.771 Intermediate Similarity NPC195314
0.7708 Intermediate Similarity NPC279589
0.7677 Intermediate Similarity NPC45048
0.7637 Intermediate Similarity NPC472207
0.7522 Intermediate Similarity NPC31700
0.7521 Intermediate Similarity NPC473565
0.7433 Intermediate Similarity NPC472842
0.7401 Intermediate Similarity NPC294620
0.7339 Intermediate Similarity NPC41318
0.7339 Intermediate Similarity NPC469312
0.7325 Intermediate Similarity NPC475778
0.7288 Intermediate Similarity NPC183426
0.7244 Intermediate Similarity NPC314648
0.7238 Intermediate Similarity NPC132329
0.7229 Intermediate Similarity NPC473441
0.7229 Intermediate Similarity NPC131273
0.7222 Intermediate Similarity NPC472846
0.7211 Intermediate Similarity NPC472843
0.7207 Intermediate Similarity NPC102008
0.7162 Intermediate Similarity NPC234999
0.7131 Intermediate Similarity NPC471583
0.7131 Intermediate Similarity NPC471782
0.7118 Intermediate Similarity NPC469743
0.7105 Intermediate Similarity NPC315545
0.7105 Intermediate Similarity NPC314297
0.7104 Intermediate Similarity NPC473178
0.709 Intermediate Similarity NPC278540
0.7087 Intermediate Similarity NPC314834
0.7085 Intermediate Similarity NPC160898
0.7085 Intermediate Similarity NPC311451
0.7083 Intermediate Similarity NPC472844
0.7061 Intermediate Similarity NPC315638
0.7061 Intermediate Similarity NPC313796
0.7061 Intermediate Similarity NPC313345
0.7061 Intermediate Similarity NPC314855
0.7059 Intermediate Similarity NPC476818
0.7022 Intermediate Similarity NPC32200
0.7018 Intermediate Similarity NPC62510
0.7004 Intermediate Similarity NPC193761
0.6978 Remote Similarity NPC149708
0.6972 Remote Similarity NPC472119
0.6971 Remote Similarity NPC33949
0.6942 Remote Similarity NPC473806
0.6942 Remote Similarity NPC471634
0.6937 Remote Similarity NPC129909
0.6933 Remote Similarity NPC471506
0.693 Remote Similarity NPC56618
0.693 Remote Similarity NPC162730
0.6923 Remote Similarity NPC61435
0.6923 Remote Similarity NPC74562
0.6923 Remote Similarity NPC316181
0.6923 Remote Similarity NPC151781
0.6913 Remote Similarity NPC277350
0.6911 Remote Similarity NPC285343
0.6895 Remote Similarity NPC470003
0.6888 Remote Similarity NPC79107
0.6888 Remote Similarity NPC227908
0.6888 Remote Similarity NPC475424
0.6878 Remote Similarity NPC473177
0.6867 Remote Similarity NPC94541
0.6867 Remote Similarity NPC470843
0.6863 Remote Similarity NPC478080
0.6856 Remote Similarity NPC474116
0.6844 Remote Similarity NPC289299
0.6844 Remote Similarity NPC57994
0.6842 Remote Similarity NPC472845
0.6842 Remote Similarity NPC214428
0.6842 Remote Similarity NPC28945
0.6835 Remote Similarity NPC312645
0.6833 Remote Similarity NPC90415
0.6828 Remote Similarity NPC212213
0.6828 Remote Similarity NPC474916
0.6822 Remote Similarity NPC478157
0.682 Remote Similarity NPC132642
0.682 Remote Similarity NPC128115
0.6818 Remote Similarity NPC203635
0.6811 Remote Similarity NPC14812
0.681 Remote Similarity NPC477065
0.6805 Remote Similarity NPC237901
0.6805 Remote Similarity NPC195788
0.6804 Remote Similarity NPC314394
0.6802 Remote Similarity NPC472323
0.68 Remote Similarity NPC192306
0.679 Remote Similarity NPC476492
0.6789 Remote Similarity NPC220852
0.6786 Remote Similarity NPC472097
0.6783 Remote Similarity NPC57398
0.6777 Remote Similarity NPC245756
0.6777 Remote Similarity NPC235885
0.6773 Remote Similarity NPC243058
0.676 Remote Similarity NPC81175
0.6753 Remote Similarity NPC477135
0.6752 Remote Similarity NPC469589
0.675 Remote Similarity NPC61813
0.6747 Remote Similarity NPC474183
0.6738 Remote Similarity NPC244741
0.6737 Remote Similarity NPC244856
0.6737 Remote Similarity NPC472098
0.6736 Remote Similarity NPC229893
0.6725 Remote Similarity NPC192674
0.6723 Remote Similarity NPC469928
0.6722 Remote Similarity NPC2395
0.6721 Remote Similarity NPC323752
0.6713 Remote Similarity NPC158129
0.6713 Remote Similarity NPC126492
0.6712 Remote Similarity NPC133261
0.6712 Remote Similarity NPC473189
0.671 Remote Similarity NPC476073
0.6709 Remote Similarity NPC89508
0.6708 Remote Similarity NPC475476
0.6708 Remote Similarity NPC242446
0.6707 Remote Similarity NPC282033
0.6704 Remote Similarity NPC260909
0.6697 Remote Similarity NPC472104
0.6697 Remote Similarity NPC472444
0.6696 Remote Similarity NPC181502
0.6696 Remote Similarity NPC85066
0.6696 Remote Similarity NPC46413
0.6695 Remote Similarity NPC475841
0.6695 Remote Similarity NPC474145
0.6682 Remote Similarity NPC311858
0.6681 Remote Similarity NPC239954
0.6681 Remote Similarity NPC97388
0.6681 Remote Similarity NPC473650
0.6681 Remote Similarity NPC474412
0.6681 Remote Similarity NPC160527
0.668 Remote Similarity NPC86078
0.6667 Remote Similarity NPC471564
0.6667 Remote Similarity NPC75634
0.6667 Remote Similarity NPC471303
0.6667 Remote Similarity NPC53344
0.6667 Remote Similarity NPC211997
0.6654 Remote Similarity NPC476493
0.6653 Remote Similarity NPC323198
0.6653 Remote Similarity NPC330009
0.6653 Remote Similarity NPC203614
0.6653 Remote Similarity NPC204491
0.6653 Remote Similarity NPC475258
0.6639 Remote Similarity NPC306644
0.6639 Remote Similarity NPC141428
0.6639 Remote Similarity NPC229348
0.6639 Remote Similarity NPC236424
0.6639 Remote Similarity NPC473547
0.6638 Remote Similarity NPC314957
0.6636 Remote Similarity NPC256268
0.6636 Remote Similarity NPC472443
0.6629 Remote Similarity NPC227824
0.6627 Remote Similarity NPC477066
0.6626 Remote Similarity NPC191382
0.6626 Remote Similarity NPC56109
0.6626 Remote Similarity NPC155444
0.6625 Remote Similarity NPC96131
0.6625 Remote Similarity NPC472285
0.6624 Remote Similarity NPC82370
0.6624 Remote Similarity NPC250129
0.6623 Remote Similarity NPC79129
0.6623 Remote Similarity NPC249150
0.6623 Remote Similarity NPC49196
0.6623 Remote Similarity NPC81654
0.6623 Remote Similarity NPC195461
0.6623 Remote Similarity NPC313985
0.6622 Remote Similarity NPC19679
0.6621 Remote Similarity NPC472122
0.6621 Remote Similarity NPC24594
0.6621 Remote Similarity NPC134586
0.6614 Remote Similarity NPC478029
0.6614 Remote Similarity NPC470784
0.6614 Remote Similarity NPC470785
0.6612 Remote Similarity NPC909
0.6612 Remote Similarity NPC112547
0.6612 Remote Similarity NPC475338
0.6612 Remote Similarity NPC24370
0.6612 Remote Similarity NPC319232
0.6611 Remote Similarity NPC274842
0.661 Remote Similarity NPC284102
0.661 Remote Similarity NPC478158
0.6609 Remote Similarity NPC168911
0.6609 Remote Similarity NPC165599
0.6608 Remote Similarity NPC55493
0.6606 Remote Similarity NPC15840
0.6601 Remote Similarity NPC478081
0.66 Remote Similarity NPC478028
0.6598 Remote Similarity NPC473310
0.6597 Remote Similarity NPC151976
0.6597 Remote Similarity NPC94157
0.6597 Remote Similarity NPC87856
0.6594 Remote Similarity NPC205403
0.6593 Remote Similarity NPC329858
0.6591 Remote Similarity NPC219848
0.659 Remote Similarity NPC472436
0.659 Remote Similarity NPC478006
0.6589 Remote Similarity NPC153400
0.6585 Remote Similarity NPC476491
0.6585 Remote Similarity NPC473185
0.6585 Remote Similarity NPC57690

  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 NPC263937 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
0.9452 High Similarity NPD7769 Phase 3
0.9279 High Similarity NPD6455 Phase 3
0.9234 High Similarity NPD6717 Clinical (unspecified phase)
0.9005 High Similarity NPD7770 Phase 3
0.8545 High Similarity NPD6978 Phase 2
0.8545 High Similarity NPD6977 Clinical (unspecified phase)
0.8539 High Similarity NPD6976 Clinical (unspecified phase)
0.8348 Intermediate Similarity NPD7921 Approved
0.8045 Intermediate Similarity NPD7073 Clinical (unspecified phase)
0.7621 Intermediate Similarity NPD6456 Discontinued
0.7366 Intermediate Similarity NPD4901 Clinical (unspecified phase)
0.7342 Intermediate Similarity NPD7688 Phase 1
0.7339 Intermediate Similarity NPD6995 Phase 1
0.7336 Intermediate Similarity NPD7181 Phase 3
0.7289 Intermediate Similarity NPD6732 Clinical (unspecified phase)
0.725 Intermediate Similarity NPD6142 Phase 3
0.7212 Intermediate Similarity NPD7001 Phase 3
0.7207 Intermediate Similarity NPD7778 Approved
0.7207 Intermediate Similarity NPD53 Approved
0.7207 Intermediate Similarity NPD7777 Approved
0.7185 Intermediate Similarity NPD7767 Approved
0.7162 Intermediate Similarity NPD4900 Clinical (unspecified phase)
0.7156 Intermediate Similarity NPD5721 Clinical (unspecified phase)
0.715 Intermediate Similarity NPD6452 Discontinued
0.7126 Intermediate Similarity NPD5488 Discontinued
0.7095 Intermediate Similarity NPD3746 Discontinued
0.7076 Intermediate Similarity NPD5507 Approved
0.7076 Intermediate Similarity NPD5506 Approved
0.7073 Intermediate Similarity NPD5821 Approved
0.7048 Intermediate Similarity NPD2920 Discontinued
0.7009 Intermediate Similarity NPD5003 Discontinued
0.7008 Intermediate Similarity NPD7772 Phase 3
0.7 Intermediate Similarity NPD7397 Approved
0.7 Intermediate Similarity NPD7398 Approved
0.7 Intermediate Similarity NPD6965 Clinical (unspecified phase)
0.6978 Remote Similarity NPD4987 Clinical (unspecified phase)
0.697 Remote Similarity NPD5834 Phase 3
0.697 Remote Similarity NPD5835 Phase 3
0.6966 Remote Similarity NPD4897 Phase 2
0.6947 Remote Similarity NPD6661 Clinical (unspecified phase)
0.6943 Remote Similarity NPD6987 Phase 1
0.6937 Remote Similarity NPD3785 Clinical (unspecified phase)
0.6936 Remote Similarity NPD6733 Discontinued
0.6913 Remote Similarity NPD5530 Phase 1
0.6895 Remote Similarity NPD7417 Discontinued
0.6892 Remote Similarity NPD2564 Approved
0.6892 Remote Similarity NPD2565 Phase 2
0.6878 Remote Similarity NPD4948 Discontinued
0.6878 Remote Similarity NPD7878 Phase 2
0.6872 Remote Similarity NPD7000 Clinical (unspecified phase)
0.6872 Remote Similarity NPD6999 Discontinued
0.687 Remote Similarity NPD5425 Phase 1
0.686 Remote Similarity NPD7268 Clinical (unspecified phase)
0.6858 Remote Similarity NPD6206 Phase 1
0.6855 Remote Similarity NPD8017 Clinical (unspecified phase)
0.6855 Remote Similarity NPD8016 Phase 3
0.6847 Remote Similarity NPD4334 Discontinued
0.6846 Remote Similarity NPD7271 Approved
0.6844 Remote Similarity NPD4602 Approved
0.6831 Remote Similarity NPD7710 Clinical (unspecified phase)
0.6828 Remote Similarity NPD7889 Clinical (unspecified phase)
0.6828 Remote Similarity NPD6261 Phase 3
0.6815 Remote Similarity NPD4938 Phase 2
0.681 Remote Similarity NPD7453 Approved
0.681 Remote Similarity NPD7452 Approved
0.6805 Remote Similarity NPD8465 Approved
0.6805 Remote Similarity NPD8429 Approved
0.6805 Remote Similarity NPD8466 Approved
0.6805 Remote Similarity NPD8428 Approved
0.6805 Remote Similarity NPD8427 Approved
0.6805 Remote Similarity NPD8467 Approved
0.6802 Remote Similarity NPD5891 Approved
0.6798 Remote Similarity NPD6249 Phase 2
0.6798 Remote Similarity NPD6248 Phase 2
0.679 Remote Similarity NPD7730 Approved
0.679 Remote Similarity NPD7731 Approved
0.6789 Remote Similarity NPD7950 Approved
0.6789 Remote Similarity NPD7790 Approved
0.6789 Remote Similarity NPD7953 Approved
0.6789 Remote Similarity NPD7789 Approved
0.6789 Remote Similarity NPD7791 Approved
0.6789 Remote Similarity NPD7952 Approved
0.6789 Remote Similarity NPD7951 Approved
0.6781 Remote Similarity NPD7665 Phase 2
0.6781 Remote Similarity NPD7666 Phase 3
0.6776 Remote Similarity NPD5021 Discontinued
0.677 Remote Similarity NPD4427 Phase 2
0.6765 Remote Similarity NPD8000 Clinical (unspecified phase)
0.6758 Remote Similarity NPD5899 Approved
0.6758 Remote Similarity NPD5898 Approved
0.6758 Remote Similarity NPD5897 Approved
0.6753 Remote Similarity NPD5487 Phase 1
0.6741 Remote Similarity NPD6281 Approved
0.674 Remote Similarity NPD6449 Clinical (unspecified phase)
0.6735 Remote Similarity NPD7824 Approved
0.6725 Remote Similarity NPD3800 Clinical (unspecified phase)
0.6724 Remote Similarity NPD5426 Phase 3
0.6712 Remote Similarity NPD6344 Clinical (unspecified phase)
0.6712 Remote Similarity NPD6227 Discontinued
0.6704 Remote Similarity NPD8426 Approved
0.6704 Remote Similarity NPD8460 Approved
0.6704 Remote Similarity NPD8459 Approved
0.6704 Remote Similarity NPD8425 Approved
0.6695 Remote Similarity NPD7470 Discontinued
0.6682 Remote Similarity NPD5444 Phase 1
0.6681 Remote Similarity NPD4886 Phase 2
0.6681 Remote Similarity NPD4315 Phase 2
0.668 Remote Similarity NPD7776 Approved
0.6667 Remote Similarity NPD4852 Phase 2
0.6667 Remote Similarity NPD7589 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6716 Phase 1
0.6667 Remote Similarity NPD8093 Discontinued
0.6667 Remote Similarity NPD8322 Phase 2
0.6653 Remote Similarity NPD4414 Discontinued
0.6653 Remote Similarity NPD5040 Clinical (unspecified phase)
0.6652 Remote Similarity NPD6141 Clinical (unspecified phase)
0.6652 Remote Similarity NPD7712 Clinical (unspecified phase)
0.6652 Remote Similarity NPD6138 Clinical (unspecified phase)
0.6652 Remote Similarity NPD3390 Phase 2
0.6651 Remote Similarity NPD2882 Phase 1
0.6637 Remote Similarity NPD7424 Clinical (unspecified phase)
0.6627 Remote Similarity NPD6970 Phase 2
0.6627 Remote Similarity NPD7576 Discontinued
0.6626 Remote Similarity NPD7781 Approved
0.6626 Remote Similarity NPD7780 Approved
0.6623 Remote Similarity NPD4600 Approved
0.6623 Remote Similarity NPD4601 Approved
0.6623 Remote Similarity NPD7944 Discontinued
0.6621 Remote Similarity NPD6375 Clinical (unspecified phase)
0.6613 Remote Similarity NPD7797 Approved
0.6613 Remote Similarity NPD7796 Approved
0.6601 Remote Similarity NPD7857 Phase 3
0.6601 Remote Similarity NPD7856 Phase 2
0.6599 Remote Similarity NPD5801 Clinical (unspecified phase)
0.6596 Remote Similarity NPD7222 Phase 2
0.659 Remote Similarity NPD1325 Approved
0.659 Remote Similarity NPD1326 Approved
0.6586 Remote Similarity NPD4373 Phase 2
0.6581 Remote Similarity NPD5901 Discontinued
0.6581 Remote Similarity NPD7103 Approved
0.658 Remote Similarity NPD7621 Clinical (unspecified phase)
0.6579 Remote Similarity NPD8364 Approved
0.6579 Remote Similarity NPD3403 Clinical (unspecified phase)
0.6579 Remote Similarity NPD8363 Approved
0.6574 Remote Similarity NPD4554 Clinical (unspecified phase)
0.6564 Remote Similarity NPD5912 Clinical (unspecified phase)
0.6564 Remote Similarity NPD5913 Phase 3
0.6556 Remote Similarity NPD8325 Phase 3
0.6556 Remote Similarity NPD8406 Clinical (unspecified phase)
0.6556 Remote Similarity NPD8327 Clinical (unspecified phase)
0.6556 Remote Similarity NPD8326 Phase 3
0.6549 Remote Similarity NPD7197 Approved
0.6538 Remote Similarity NPD3777 Phase 3
0.6537 Remote Similarity NPD4397 Phase 1
0.6535 Remote Similarity NPD7860 Clinical (unspecified phase)
0.6532 Remote Similarity NPD8464 Clinical (unspecified phase)
0.6531 Remote Similarity NPD7716 Approved
0.6531 Remote Similarity NPD7717 Approved
0.653 Remote Similarity NPD8365 Clinical (unspecified phase)
0.6527 Remote Similarity NPD8096 Phase 3
0.6527 Remote Similarity NPD8097 Phase 3
0.6523 Remote Similarity NPD5807 Phase 2
0.6522 Remote Similarity NPD7818 Clinical (unspecified phase)
0.6516 Remote Similarity NPD7726 Phase 1
0.6511 Remote Similarity NPD8098 Approved
0.6506 Remote Similarity NPD6962 Phase 2
0.6502 Remote Similarity NPD7867 Phase 1
0.65 Remote Similarity NPD7276 Approved
0.65 Remote Similarity NPD7277 Approved
0.65 Remote Similarity NPD6492 Phase 2
0.6498 Remote Similarity NPD8358 Approved
0.6496 Remote Similarity NPD6975 Discontinued
0.6493 Remote Similarity NPD6158 Phase 2
0.6493 Remote Similarity NPD6476 Clinical (unspecified phase)
0.6491 Remote Similarity NPD6630 Clinical (unspecified phase)
0.6486 Remote Similarity NPD5398 Clinical (unspecified phase)
0.6483 Remote Similarity NPD7958 Clinical (unspecified phase)
0.6483 Remote Similarity NPD4862 Clinical (unspecified phase)
0.6483 Remote Similarity NPD7957 Phase 1
0.6478 Remote Similarity NPD4418 Discontinued
0.6473 Remote Similarity NPD5596 Phase 2
0.6471 Remote Similarity NPD4520 Approved
0.6468 Remote Similarity NPD4638 Approved
0.6468 Remote Similarity NPD4639 Approved
0.6468 Remote Similarity NPD4640 Approved
0.6466 Remote Similarity NPD7946 Pre-registration
0.6466 Remote Similarity NPD4952 Phase 3
0.6461 Remote Similarity NPD7395 Discontinued
0.6457 Remote Similarity NPD4561 Discontinued
0.6457 Remote Similarity NPD7025 Clinical (unspecified phase)
0.6456 Remote Similarity NPD5429 Discontinued
0.6452 Remote Similarity NPD6292 Clinical (unspecified phase)
0.6449 Remote Similarity NPD4326 Phase 2
0.6447 Remote Similarity NPD4499 Approved
0.6446 Remote Similarity NPD7218 Clinical (unspecified phase)
0.6441 Remote Similarity NPD8489 Phase 1
0.6437 Remote Similarity NPD3925 Approved
0.6432 Remote Similarity NPD2383 Phase 1
0.6429 Remote Similarity NPD8329 Phase 3
0.6429 Remote Similarity NPD4204 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