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: NPC113236

*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
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 3162.3 nM PMID[514379]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 5011.9 nM PMID[514379]
NPT211 Individual Protein Hypoxia-inducible factor 1 alpha Homo sapiens Potency = 10000.0 nM PMID[514379]
NPT150 Individual Protein Anthrax lethal factor Bacillus anthracis Potency = 158.5 nM PMID[514379]
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency = 6309.6 nM PMID[514379]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens AC50 = 199.53 nM PMID[514379]
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency n.a. 8912.5 nM PMID[514379]
NPT478 Individual Protein Ataxin-2 Homo sapiens Potency n.a. 15848.9 nM PMID[514379]
NPT2 Others Unspecified Potency = 794.3 nM PMID[514379]
NPT93 Individual Protein Survival motor neuron protein Homo sapiens Potency = 14125.4 nM PMID[514379]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 5011.9 nM PMID[514379]
NPT2 Others Unspecified Potency = 2818.4 nM PMID[514379]
NPT2 Others Unspecified Potency = 15848.9 nM PMID[514379]
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi IC50 = 10500.0 nM PMID[514380]
NPT2 Others Unspecified Potency n.a. 14125.4 nM PMID[514379]
NPT2 Others Unspecified Potency n.a. 8912.5 nM PMID[514379]

☑ 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 NPC113236 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 NPC214036
0.9412 High Similarity NPC244338
0.8897 High Similarity NPC169742
0.8323 Intermediate Similarity NPC473748
0.8298 Intermediate Similarity NPC470707
0.8286 Intermediate Similarity NPC251454
0.8286 Intermediate Similarity NPC196609
0.8286 Intermediate Similarity NPC277042
0.8286 Intermediate Similarity NPC73883
0.8286 Intermediate Similarity NPC136330
0.8286 Intermediate Similarity NPC255817
0.8286 Intermediate Similarity NPC230698
0.8286 Intermediate Similarity NPC205178
0.8258 Intermediate Similarity NPC222175
0.8239 Intermediate Similarity NPC231572
0.8227 Intermediate Similarity NPC99078
0.8214 Intermediate Similarity NPC103947
0.8214 Intermediate Similarity NPC45783
0.8214 Intermediate Similarity NPC94280
0.8214 Intermediate Similarity NPC328419
0.8214 Intermediate Similarity NPC159150
0.8214 Intermediate Similarity NPC167096
0.8214 Intermediate Similarity NPC193673
0.8209 Intermediate Similarity NPC288238
0.8169 Intermediate Similarity NPC252107
0.8169 Intermediate Similarity NPC220923
0.8156 Intermediate Similarity NPC96406
0.8148 Intermediate Similarity NPC108545
0.8099 Intermediate Similarity NPC137172
0.8099 Intermediate Similarity NPC145446
0.8092 Intermediate Similarity NPC123948
0.8071 Intermediate Similarity NPC217574
0.8043 Intermediate Similarity NPC194841
0.8042 Intermediate Similarity NPC248505
0.8042 Intermediate Similarity NPC95366
0.8 Intermediate Similarity NPC310373
0.8 Intermediate Similarity NPC19242
0.7984 Intermediate Similarity NPC203924
0.7972 Intermediate Similarity NPC469808
0.7971 Intermediate Similarity NPC127604
0.791 Intermediate Similarity NPC475961
0.791 Intermediate Similarity NPC254625
0.7899 Intermediate Similarity NPC27352
0.7895 Intermediate Similarity NPC471073
0.7895 Intermediate Similarity NPC270811
0.7883 Intermediate Similarity NPC238810
0.7863 Intermediate Similarity NPC204120
0.7832 Intermediate Similarity NPC241341
0.7832 Intermediate Similarity NPC36437
0.7832 Intermediate Similarity NPC233018
0.7829 Intermediate Similarity NPC165386
0.7829 Intermediate Similarity NPC218575
0.7817 Intermediate Similarity NPC318862
0.7801 Intermediate Similarity NPC262641
0.7794 Intermediate Similarity NPC166759
0.7794 Intermediate Similarity NPC472596
0.7778 Intermediate Similarity NPC180647
0.777 Intermediate Similarity NPC271985
0.777 Intermediate Similarity NPC58279
0.777 Intermediate Similarity NPC300326
0.7762 Intermediate Similarity NPC137669
0.7762 Intermediate Similarity NPC245120
0.7762 Intermediate Similarity NPC5423
0.7756 Intermediate Similarity NPC329640
0.7746 Intermediate Similarity NPC240722
0.7746 Intermediate Similarity NPC244799
0.7737 Intermediate Similarity NPC477886
0.773 Intermediate Similarity NPC109275
0.7721 Intermediate Similarity NPC474565
0.7714 Intermediate Similarity NPC218323
0.7698 Intermediate Similarity NPC105513
0.7692 Intermediate Similarity NPC118419
0.7687 Intermediate Similarity NPC268317
0.7681 Intermediate Similarity NPC71579
0.7681 Intermediate Similarity NPC473411
0.7681 Intermediate Similarity NPC261661
0.7681 Intermediate Similarity NPC262253
0.7676 Intermediate Similarity NPC123127
0.7676 Intermediate Similarity NPC27239
0.7676 Intermediate Similarity NPC48315
0.7671 Intermediate Similarity NPC225745
0.7667 Intermediate Similarity NPC110337
0.7664 Intermediate Similarity NPC199023
0.766 Intermediate Similarity NPC172403
0.7655 Intermediate Similarity NPC145769
0.7655 Intermediate Similarity NPC11147
0.7655 Intermediate Similarity NPC111635
0.7647 Intermediate Similarity NPC15805
0.7647 Intermediate Similarity NPC308217
0.7639 Intermediate Similarity NPC319969
0.763 Intermediate Similarity NPC304208
0.763 Intermediate Similarity NPC280001
0.763 Intermediate Similarity NPC185738
0.763 Intermediate Similarity NPC52464
0.7626 Intermediate Similarity NPC282496
0.7626 Intermediate Similarity NPC233526
0.7619 Intermediate Similarity NPC296898
0.7616 Intermediate Similarity NPC473934
0.7606 Intermediate Similarity NPC210674
0.7606 Intermediate Similarity NPC474623
0.7606 Intermediate Similarity NPC474651
0.7595 Intermediate Similarity NPC26353
0.7589 Intermediate Similarity NPC244364
0.7586 Intermediate Similarity NPC36490
0.7574 Intermediate Similarity NPC63083
0.7574 Intermediate Similarity NPC277460
0.7568 Intermediate Similarity NPC164148
0.7568 Intermediate Similarity NPC43500
0.7557 Intermediate Similarity NPC82016
0.7554 Intermediate Similarity NPC194626
0.7551 Intermediate Similarity NPC28641
0.7551 Intermediate Similarity NPC194359
0.7551 Intermediate Similarity NPC286843
0.7535 Intermediate Similarity NPC291847
0.7534 Intermediate Similarity NPC92830
0.7534 Intermediate Similarity NPC309953
0.7518 Intermediate Similarity NPC208950
0.7518 Intermediate Similarity NPC472093
0.7518 Intermediate Similarity NPC57490
0.7518 Intermediate Similarity NPC82483
0.7518 Intermediate Similarity NPC298757
0.7518 Intermediate Similarity NPC251855
0.7518 Intermediate Similarity NPC265483
0.7518 Intermediate Similarity NPC117214
0.7518 Intermediate Similarity NPC193544
0.7518 Intermediate Similarity NPC221077
0.7518 Intermediate Similarity NPC233410
0.7518 Intermediate Similarity NPC299584
0.7518 Intermediate Similarity NPC475169
0.7518 Intermediate Similarity NPC203133
0.7518 Intermediate Similarity NPC116907
0.7518 Intermediate Similarity NPC105925
0.7518 Intermediate Similarity NPC17943
0.7517 Intermediate Similarity NPC123954
0.7516 Intermediate Similarity NPC329717
0.7516 Intermediate Similarity NPC474858
0.7516 Intermediate Similarity NPC190931
0.75 Intermediate Similarity NPC179309
0.75 Intermediate Similarity NPC307042
0.75 Intermediate Similarity NPC476399
0.75 Intermediate Similarity NPC79184
0.75 Intermediate Similarity NPC33271
0.75 Intermediate Similarity NPC259638
0.7483 Intermediate Similarity NPC304747
0.7483 Intermediate Similarity NPC234865
0.7482 Intermediate Similarity NPC75713
0.7481 Intermediate Similarity NPC245115
0.7467 Intermediate Similarity NPC300611
0.7466 Intermediate Similarity NPC472522
0.7465 Intermediate Similarity NPC18924
0.7465 Intermediate Similarity NPC44748
0.7465 Intermediate Similarity NPC223136
0.7465 Intermediate Similarity NPC78974
0.7465 Intermediate Similarity NPC214406
0.7465 Intermediate Similarity NPC50683
0.7465 Intermediate Similarity NPC28730
0.7465 Intermediate Similarity NPC285725
0.7465 Intermediate Similarity NPC112571
0.7465 Intermediate Similarity NPC103823
0.7464 Intermediate Similarity NPC61516
0.7464 Intermediate Similarity NPC10932
0.7464 Intermediate Similarity NPC247364
0.7464 Intermediate Similarity NPC229401
0.7464 Intermediate Similarity NPC232084
0.745 Intermediate Similarity NPC470962
0.745 Intermediate Similarity NPC270256
0.745 Intermediate Similarity NPC44573
0.7445 Intermediate Similarity NPC474612
0.7432 Intermediate Similarity NPC193528
0.7432 Intermediate Similarity NPC167517
0.7431 Intermediate Similarity NPC469963
0.7431 Intermediate Similarity NPC469951
0.7431 Intermediate Similarity NPC196026
0.7431 Intermediate Similarity NPC200555
0.7429 Intermediate Similarity NPC270326
0.7426 Intermediate Similarity NPC193067
0.7415 Intermediate Similarity NPC474600
0.7415 Intermediate Similarity NPC138365
0.7415 Intermediate Similarity NPC475828
0.7413 Intermediate Similarity NPC74817
0.7413 Intermediate Similarity NPC474119
0.7413 Intermediate Similarity NPC159968
0.7413 Intermediate Similarity NPC242032
0.7413 Intermediate Similarity NPC293054
0.7413 Intermediate Similarity NPC210355
0.7413 Intermediate Similarity NPC82679
0.7413 Intermediate Similarity NPC124452
0.7413 Intermediate Similarity NPC169474
0.7413 Intermediate Similarity NPC324112
0.7413 Intermediate Similarity NPC282000
0.7413 Intermediate Similarity NPC246620
0.7413 Intermediate Similarity NPC127587
0.7413 Intermediate Similarity NPC236791
0.741 Intermediate Similarity NPC189844
0.741 Intermediate Similarity NPC269843
0.741 Intermediate Similarity NPC14007
0.741 Intermediate Similarity NPC109083
0.741 Intermediate Similarity NPC224814
0.741 Intermediate Similarity NPC471877
0.741 Intermediate Similarity NPC60962

  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 NPC113236 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
0.9 High Similarity NPD5297 Approved
0.8286 Intermediate Similarity NPD2492 Phase 1
0.8207 Intermediate Similarity NPD2219 Phase 1
0.7973 Intermediate Similarity NPD4357 Discontinued
0.7847 Intermediate Similarity NPD6111 Discontinued
0.7785 Intermediate Similarity NPD7124 Phase 2
0.7718 Intermediate Similarity NPD5307 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD5353 Approved
0.7681 Intermediate Similarity NPD2981 Phase 2
0.763 Intermediate Similarity NPD5536 Phase 2
0.7626 Intermediate Similarity NPD2982 Phase 2
0.7626 Intermediate Similarity NPD2983 Phase 2
0.7566 Intermediate Similarity NPD1424 Approved
0.7566 Intermediate Similarity NPD3146 Approved
0.7566 Intermediate Similarity NPD3688 Clinical (unspecified phase)
0.7516 Intermediate Similarity NPD4585 Approved
0.7484 Intermediate Similarity NPD7261 Clinical (unspecified phase)
0.7483 Intermediate Similarity NPD5752 Clinical (unspecified phase)
0.7464 Intermediate Similarity NPD2423 Clinical (unspecified phase)
0.7413 Intermediate Similarity NPD3018 Phase 2
0.7403 Intermediate Similarity NPD1351 Approved
0.7403 Intermediate Similarity NPD1349 Approved
0.7403 Intermediate Similarity NPD1350 Approved
0.7391 Intermediate Similarity NPD5677 Discontinued
0.7389 Intermediate Similarity NPD5089 Approved
0.7389 Intermediate Similarity NPD5090 Approved
0.7389 Intermediate Similarity NPD6386 Approved
0.7389 Intermediate Similarity NPD6385 Approved
0.7379 Intermediate Similarity NPD5718 Phase 2
0.7372 Intermediate Similarity NPD824 Approved
0.7372 Intermediate Similarity NPD1408 Clinical (unspecified phase)
0.7362 Intermediate Similarity NPD5242 Approved
0.7355 Intermediate Similarity NPD6662 Clinical (unspecified phase)
0.7351 Intermediate Similarity NPD4236 Phase 3
0.7351 Intermediate Similarity NPD4237 Approved
0.7325 Intermediate Similarity NPD4678 Approved
0.7325 Intermediate Similarity NPD4675 Approved
0.7325 Intermediate Similarity NPD1337 Clinical (unspecified phase)
0.7319 Intermediate Similarity NPD7533 Approved
0.7319 Intermediate Similarity NPD7534 Approved
0.731 Intermediate Similarity NPD3027 Phase 3
0.7308 Intermediate Similarity NPD4210 Discontinued
0.7254 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7248 Intermediate Similarity NPD6896 Approved
0.7248 Intermediate Similarity NPD6895 Approved
0.7219 Intermediate Similarity NPD7549 Discontinued
0.7206 Intermediate Similarity NPD5283 Phase 1
0.7205 Intermediate Similarity NPD6788 Approved
0.7192 Intermediate Similarity NPD2669 Clinical (unspecified phase)
0.719 Intermediate Similarity NPD5481 Discontinued
0.7179 Intermediate Similarity NPD7314 Clinical (unspecified phase)
0.7171 Intermediate Similarity NPD4664 Clinical (unspecified phase)
0.717 Intermediate Similarity NPD7109 Clinical (unspecified phase)
0.717 Intermediate Similarity NPD7110 Phase 1
0.7152 Intermediate Similarity NPD4005 Discontinued
0.7124 Intermediate Similarity NPD3060 Approved
0.7124 Intermediate Similarity NPD2654 Approved
0.7107 Intermediate Similarity NPD6876 Approved
0.7107 Intermediate Similarity NPD6875 Approved
0.7099 Intermediate Similarity NPD5019 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD6028 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD6029 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD2922 Phase 1
0.7067 Intermediate Similarity NPD2653 Approved
0.7063 Intermediate Similarity NPD6873 Phase 2
0.7025 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.702 Intermediate Similarity NPD743 Approved
0.7015 Intermediate Similarity NPD1358 Approved
0.7007 Intermediate Similarity NPD3537 Clinical (unspecified phase)
0.7006 Intermediate Similarity NPD4123 Phase 3
0.7006 Intermediate Similarity NPD3473 Clinical (unspecified phase)
0.6948 Remote Similarity NPD1044 Clinical (unspecified phase)
0.6933 Remote Similarity NPD5978 Approved
0.6933 Remote Similarity NPD5977 Approved
0.6928 Remote Similarity NPD3539 Phase 1
0.6923 Remote Similarity NPD8252 Approved
0.6923 Remote Similarity NPD8099 Discontinued
0.6923 Remote Similarity NPD8251 Approved
0.6914 Remote Similarity NPD4157 Discontinued
0.6913 Remote Similarity NPD3144 Approved
0.6913 Remote Similarity NPD3145 Approved
0.6903 Remote Similarity NPD5177 Phase 3
0.6903 Remote Similarity NPD4162 Approved
0.6901 Remote Similarity NPD6996 Clinical (unspecified phase)
0.6899 Remote Similarity NPD4584 Approved
0.6899 Remote Similarity NPD3157 Approved
0.6899 Remote Similarity NPD3158 Phase 1
0.6899 Remote Similarity NPD7447 Phase 1
0.6897 Remote Similarity NPD1421 Approved
0.6897 Remote Similarity NPD1420 Approved
0.6883 Remote Similarity NPD3540 Phase 1
0.6882 Remote Similarity NPD8156 Discontinued
0.6875 Remote Similarity NPD3687 Approved
0.6875 Remote Similarity NPD3705 Approved
0.6875 Remote Similarity NPD3686 Approved
0.6875 Remote Similarity NPD1653 Approved
0.6871 Remote Similarity NPD6668 Clinical (unspecified phase)
0.6867 Remote Similarity NPD2245 Discovery
0.6867 Remote Similarity NPD2674 Phase 3
0.6864 Remote Similarity NPD3489 Phase 3
0.6859 Remote Similarity NPD7466 Approved
0.6853 Remote Similarity NPD2668 Approved
0.6853 Remote Similarity NPD2667 Approved
0.6848 Remote Similarity NPD4055 Discovery
0.6846 Remote Similarity NPD3179 Approved
0.6846 Remote Similarity NPD3180 Approved
0.6835 Remote Similarity NPD7213 Phase 3
0.6835 Remote Similarity NPD7837 Clinical (unspecified phase)
0.6835 Remote Similarity NPD7212 Phase 2
0.6832 Remote Similarity NPD8158 Clinical (unspecified phase)
0.6829 Remote Similarity NPD2560 Approved
0.6829 Remote Similarity NPD2563 Approved
0.6821 Remote Similarity NPD3140 Approved
0.6821 Remote Similarity NPD2238 Phase 2
0.6821 Remote Similarity NPD3142 Approved
0.6815 Remote Similarity NPD5241 Discontinued
0.6815 Remote Similarity NPD3134 Approved
0.6813 Remote Similarity NPD3639 Approved
0.6813 Remote Similarity NPD2122 Discontinued
0.6813 Remote Similarity NPD7501 Clinical (unspecified phase)
0.6813 Remote Similarity NPD3640 Phase 3
0.6813 Remote Similarity NPD3641 Approved
0.6812 Remote Similarity NPD228 Approved
0.6809 Remote Similarity NPD3596 Phase 2
0.6797 Remote Similarity NPD2200 Suspended
0.6792 Remote Similarity NPD2335 Discontinued
0.678 Remote Similarity NPD6377 Clinical (unspecified phase)
0.6779 Remote Similarity NPD1529 Clinical (unspecified phase)
0.6774 Remote Similarity NPD1375 Discontinued
0.6774 Remote Similarity NPD3656 Approved
0.6774 Remote Similarity NPD7263 Phase 2
0.6768 Remote Similarity NPD6818 Clinical (unspecified phase)
0.6768 Remote Similarity NPD2801 Approved
0.6768 Remote Similarity NPD5772 Approved
0.6768 Remote Similarity NPD5773 Approved
0.6759 Remote Similarity NPD422 Phase 1
0.6755 Remote Similarity NPD554 Clinical (unspecified phase)
0.6752 Remote Similarity NPD6658 Clinical (unspecified phase)
0.6747 Remote Similarity NPD7975 Clinical (unspecified phase)
0.6743 Remote Similarity NPD6618 Phase 2
0.674 Remote Similarity NPD6621 Clinical (unspecified phase)
0.6732 Remote Similarity NPD4579 Clinical (unspecified phase)
0.673 Remote Similarity NPD1774 Approved
0.6727 Remote Similarity NPD3817 Phase 2
0.6727 Remote Similarity NPD2415 Discontinued
0.6724 Remote Similarity NPD7132 Clinical (unspecified phase)
0.6723 Remote Similarity NPD7291 Discontinued
0.6712 Remote Similarity NPD2232 Approved
0.6712 Remote Similarity NPD2230 Approved
0.6712 Remote Similarity NPD2233 Approved
0.6711 Remote Similarity NPD1530 Clinical (unspecified phase)
0.6711 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6711 Remote Similarity NPD1613 Approved
0.6709 Remote Similarity NPD2677 Approved
0.6709 Remote Similarity NPD5084 Clinical (unspecified phase)
0.6708 Remote Similarity NPD5976 Discontinued
0.6708 Remote Similarity NPD6031 Approved
0.6708 Remote Similarity NPD1670 Discontinued
0.6708 Remote Similarity NPD6030 Approved
0.6689 Remote Similarity NPD5110 Phase 2
0.6689 Remote Similarity NPD5111 Phase 2
0.6689 Remote Similarity NPD5109 Approved
0.6687 Remote Similarity NPD3882 Suspended
0.6686 Remote Similarity NPD4606 Clinical (unspecified phase)
0.6686 Remote Similarity NPD4166 Phase 2
0.6667 Remote Similarity NPD2594 Approved
0.6667 Remote Similarity NPD2595 Approved
0.6667 Remote Similarity NPD3281 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6783 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5966 Clinical (unspecified phase)
0.6648 Remote Similarity NPD8053 Approved
0.6648 Remote Similarity NPD5525 Clinical (unspecified phase)
0.6648 Remote Similarity NPD7090 Clinical (unspecified phase)
0.6648 Remote Similarity NPD8054 Approved
0.6647 Remote Similarity NPD2388 Discontinued
0.6646 Remote Similarity NPD2085 Suspended
0.6646 Remote Similarity NPD2086 Clinical (unspecified phase)
0.6646 Remote Similarity NPD3647 Clinical (unspecified phase)
0.6646 Remote Similarity NPD6331 Phase 2
0.6645 Remote Similarity NPD3530 Approved
0.6645 Remote Similarity NPD3532 Approved
0.6645 Remote Similarity NPD3531 Approved
0.6644 Remote Similarity NPD7905 Discontinued
0.6644 Remote Similarity NPD6584 Phase 3
0.6628 Remote Similarity NPD5940 Clinical (unspecified phase)
0.6628 Remote Similarity NPD2822 Clinical (unspecified phase)
0.6626 Remote Similarity NPD4017 Approved
0.6624 Remote Similarity NPD1372 Clinical (unspecified phase)
0.6624 Remote Similarity NPD3655 Clinical (unspecified phase)
0.6623 Remote Similarity NPD5163 Phase 2
0.6623 Remote Similarity NPD5746 Approved
0.6622 Remote Similarity NPD7258 Clinical (unspecified phase)
0.6609 Remote Similarity NPD6297 Approved
0.6608 Remote Similarity NPD2898 Approved
0.6608 Remote Similarity NPD4481 Phase 3
0.6606 Remote Similarity NPD7945 Clinical (unspecified phase)
0.6606 Remote Similarity NPD1934 Approved
0.6603 Remote Similarity NPD2796 Approved
0.6603 Remote Similarity NPD6032 Approved
0.6603 Remote Similarity NPD1725 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