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: NPC316069

*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
NPT240 Individual Protein Cytochrome P450 2A6 Homo sapiens IC50 = 6400.0 nM PMID[534070]
NPT240 Individual Protein Cytochrome P450 2A6 Homo sapiens IC50 = 7400.0 nM PMID[534071]
NPT1509 Protein Complex Cyclin-dependent kinase 5/CDK5 activator 1 Homo sapiens Inhibition = 44.0 % PMID[534069]
NPT1572 Protein Family Glycogen synthase kinase-3 Homo sapiens Inhibition = 22.0 % PMID[534069]
NPT1509 Protein Complex Cyclin-dependent kinase 5/CDK5 activator 1 Homo sapiens Inhibition = 56.0 % PMID[534069]
NPT1572 Protein Family Glycogen synthase kinase-3 Homo sapiens Inhibition = 25.0 % PMID[534069]

☑ 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 NPC316069 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
0.958 High Similarity NPC34844
0.9133 High Similarity NPC280864
0.911 High Similarity NPC141926
0.9067 High Similarity NPC149265
0.9051 High Similarity NPC82295
0.8851 High Similarity NPC232798
0.8831 High Similarity NPC97343
0.8794 High Similarity NPC29886
0.8794 High Similarity NPC96102
0.8794 High Similarity NPC261195
0.8732 High Similarity NPC105127
0.8732 High Similarity NPC84911
0.8662 High Similarity NPC280297
0.8636 High Similarity NPC17751
0.8611 High Similarity NPC73767
0.8611 High Similarity NPC110126
0.8552 High Similarity NPC279081
0.8552 High Similarity NPC469768
0.8552 High Similarity NPC469780
0.8552 High Similarity NPC230002
0.8552 High Similarity NPC469779
0.8552 High Similarity NPC469761
0.8552 High Similarity NPC469784
0.8552 High Similarity NPC469767
0.8552 High Similarity NPC469783
0.8516 High Similarity NPC274229
0.8493 Intermediate Similarity NPC469766
0.8435 Intermediate Similarity NPC190296
0.84 Intermediate Similarity NPC2272
0.8365 Intermediate Similarity NPC477611
0.8322 Intermediate Similarity NPC159856
0.8322 Intermediate Similarity NPC314372
0.8302 Intermediate Similarity NPC82331
0.8267 Intermediate Similarity NPC288838
0.8267 Intermediate Similarity NPC143872
0.8261 Intermediate Similarity NPC474958
0.8228 Intermediate Similarity NPC109447
0.8212 Intermediate Similarity NPC469811
0.8212 Intermediate Similarity NPC471957
0.816 Intermediate Similarity NPC233050
0.816 Intermediate Similarity NPC276540
0.8158 Intermediate Similarity NPC321911
0.8146 Intermediate Similarity NPC63545
0.8129 Intermediate Similarity NPC41174
0.8105 Intermediate Similarity NPC24678
0.8105 Intermediate Similarity NPC105818
0.8105 Intermediate Similarity NPC53947
0.8092 Intermediate Similarity NPC179787
0.8092 Intermediate Similarity NPC201380
0.8071 Intermediate Similarity NPC46358
0.8061 Intermediate Similarity NPC275292
0.8061 Intermediate Similarity NPC307191
0.8061 Intermediate Similarity NPC243381
0.8052 Intermediate Similarity NPC470823
0.8052 Intermediate Similarity NPC216713
0.8 Intermediate Similarity NPC469763
0.8 Intermediate Similarity NPC25008
0.8 Intermediate Similarity NPC73952
0.8 Intermediate Similarity NPC469765
0.8 Intermediate Similarity NPC325903
0.8 Intermediate Similarity NPC259644
0.8 Intermediate Similarity NPC469760
0.8 Intermediate Similarity NPC200214
0.8 Intermediate Similarity NPC469786
0.7973 Intermediate Similarity NPC125746
0.7964 Intermediate Similarity NPC110158
0.7949 Intermediate Similarity NPC80597
0.7949 Intermediate Similarity NPC70922
0.7949 Intermediate Similarity NPC75540
0.7949 Intermediate Similarity NPC212376
0.7949 Intermediate Similarity NPC211572
0.7931 Intermediate Similarity NPC22079
0.7919 Intermediate Similarity NPC179701
0.7905 Intermediate Similarity NPC325252
0.7905 Intermediate Similarity NPC218268
0.7902 Intermediate Similarity NPC250361
0.7898 Intermediate Similarity NPC469785
0.7875 Intermediate Similarity NPC247987
0.7874 Intermediate Similarity NPC262898
0.7848 Intermediate Similarity NPC469762
0.7848 Intermediate Similarity NPC286427
0.7848 Intermediate Similarity NPC216643
0.7838 Intermediate Similarity NPC198988
0.7805 Intermediate Similarity NPC64055
0.7799 Intermediate Similarity NPC230869
0.7799 Intermediate Similarity NPC206819
0.7799 Intermediate Similarity NPC56765
0.7799 Intermediate Similarity NPC135141
0.7799 Intermediate Similarity NPC318065
0.7799 Intermediate Similarity NPC92796
0.7799 Intermediate Similarity NPC41257
0.7793 Intermediate Similarity NPC473762
0.7762 Intermediate Similarity NPC27740
0.775 Intermediate Similarity NPC470204
0.775 Intermediate Similarity NPC131718
0.775 Intermediate Similarity NPC279918
0.775 Intermediate Similarity NPC122141
0.7748 Intermediate Similarity NPC316811
0.774 Intermediate Similarity NPC473587
0.7736 Intermediate Similarity NPC236711
0.7733 Intermediate Similarity NPC150259
0.7707 Intermediate Similarity NPC470233
0.7702 Intermediate Similarity NPC470203
0.7702 Intermediate Similarity NPC282231
0.7687 Intermediate Similarity NPC475428
0.7654 Intermediate Similarity NPC311276
0.7654 Intermediate Similarity NPC317105
0.7654 Intermediate Similarity NPC40779
0.7654 Intermediate Similarity NPC102423
0.7654 Intermediate Similarity NPC90723
0.7647 Intermediate Similarity NPC108011
0.7644 Intermediate Similarity NPC477166
0.7644 Intermediate Similarity NPC477167
0.7644 Intermediate Similarity NPC304187
0.7644 Intermediate Similarity NPC473342
0.764 Intermediate Similarity NPC215584
0.764 Intermediate Similarity NPC44773
0.7635 Intermediate Similarity NPC475450
0.7635 Intermediate Similarity NPC179365
0.7632 Intermediate Similarity NPC88097
0.763 Intermediate Similarity NPC231536
0.7607 Intermediate Similarity NPC42372
0.76 Intermediate Similarity NPC474180
0.76 Intermediate Similarity NPC188821
0.76 Intermediate Similarity NPC88315
0.759 Intermediate Similarity NPC288074
0.7584 Intermediate Similarity NPC473930
0.7582 Intermediate Similarity NPC115611
0.7582 Intermediate Similarity NPC2949
0.7582 Intermediate Similarity NPC59084
0.7561 Intermediate Similarity NPC49954
0.7561 Intermediate Similarity NPC160105
0.7561 Intermediate Similarity NPC474561
0.7561 Intermediate Similarity NPC49217
0.7561 Intermediate Similarity NPC54988
0.7532 Intermediate Similarity NPC63157
0.7532 Intermediate Similarity NPC473868
0.7515 Intermediate Similarity NPC78020
0.7515 Intermediate Similarity NPC63751
0.7515 Intermediate Similarity NPC201700
0.7514 Intermediate Similarity NPC222018
0.75 Intermediate Similarity NPC195507
0.75 Intermediate Similarity NPC204141
0.7473 Intermediate Similarity NPC470505
0.747 Intermediate Similarity NPC194411
0.7468 Intermediate Similarity NPC161550
0.745 Intermediate Similarity NPC282398
0.743 Intermediate Similarity NPC474389
0.7425 Intermediate Similarity NPC470498
0.7389 Intermediate Similarity NPC475914
0.7389 Intermediate Similarity NPC220797
0.7389 Intermediate Similarity NPC474318
0.7389 Intermediate Similarity NPC268744
0.7389 Intermediate Similarity NPC201266
0.7389 Intermediate Similarity NPC153123
0.7389 Intermediate Similarity NPC477004
0.7389 Intermediate Similarity NPC470440
0.7389 Intermediate Similarity NPC285731
0.7386 Intermediate Similarity NPC314102
0.7386 Intermediate Similarity NPC251722
0.7381 Intermediate Similarity NPC314603
0.7381 Intermediate Similarity NPC313791
0.7378 Intermediate Similarity NPC253687
0.7348 Intermediate Similarity NPC106771
0.7348 Intermediate Similarity NPC166209
0.7348 Intermediate Similarity NPC205254
0.7348 Intermediate Similarity NPC23420
0.7348 Intermediate Similarity NPC269203
0.7348 Intermediate Similarity NPC77241
0.7348 Intermediate Similarity NPC303820
0.7348 Intermediate Similarity NPC13456
0.7347 Intermediate Similarity NPC245244
0.7347 Intermediate Similarity NPC146373
0.7347 Intermediate Similarity NPC166424
0.7343 Intermediate Similarity NPC143603
0.7343 Intermediate Similarity NPC91958
0.7338 Intermediate Similarity NPC169433
0.7337 Intermediate Similarity NPC37423
0.7337 Intermediate Similarity NPC203468
0.7337 Intermediate Similarity NPC275305
0.7337 Intermediate Similarity NPC110500
0.7337 Intermediate Similarity NPC293216
0.7337 Intermediate Similarity NPC149155
0.7333 Intermediate Similarity NPC194640
0.731 Intermediate Similarity NPC48564
0.731 Intermediate Similarity NPC265605
0.731 Intermediate Similarity NPC182570
0.7308 Intermediate Similarity NPC475935
0.7308 Intermediate Similarity NPC52909
0.7308 Intermediate Similarity NPC94211
0.7296 Intermediate Similarity NPC470111
0.7296 Intermediate Similarity NPC21605
0.7294 Intermediate Similarity NPC224764
0.7294 Intermediate Similarity NPC267885
0.7293 Intermediate Similarity NPC237414
0.729 Intermediate Similarity NPC312092
0.7273 Intermediate Similarity NPC225018
0.7251 Intermediate Similarity NPC96890
0.7251 Intermediate Similarity NPC59269
0.7251 Intermediate Similarity NPC84827

  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 NPC316069 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
0.8794 High Similarity NPD198 Clinical (unspecified phase)
0.8611 High Similarity NPD786 Approved
0.8493 Intermediate Similarity NPD1722 Approved
0.8158 Intermediate Similarity NPD1183 Approved
0.8158 Intermediate Similarity NPD3100 Discontinued
0.8158 Intermediate Similarity NPD4374 Clinical (unspecified phase)
0.8105 Intermediate Similarity NPD2172 Phase 1
0.7885 Intermediate Similarity NPD2837 Discontinued
0.775 Intermediate Similarity NPD1404 Approved
0.775 Intermediate Similarity NPD1403 Approved
0.7748 Intermediate Similarity NPD2070 Approved
0.7748 Intermediate Similarity NPD2069 Approved
0.7748 Intermediate Similarity NPD2071 Approved
0.7748 Intermediate Similarity NPD2068 Approved
0.7724 Intermediate Similarity NPD991 Phase 2
0.7724 Intermediate Similarity NPD992 Clinical (unspecified phase)
0.7654 Intermediate Similarity NPD3323 Discontinued
0.7593 Intermediate Similarity NPD1853 Clinical (unspecified phase)
0.7584 Intermediate Similarity NPD1995 Approved
0.7584 Intermediate Similarity NPD1993 Approved
0.7584 Intermediate Similarity NPD1994 Approved
0.7582 Intermediate Similarity NPD3943 Clinical (unspecified phase)
0.7561 Intermediate Similarity NPD2639 Approved
0.7561 Intermediate Similarity NPD2642 Approved
0.7515 Intermediate Similarity NPD2185 Clinical (unspecified phase)
0.7515 Intermediate Similarity NPD2641 Approved
0.7515 Intermediate Similarity NPD5069 Clinical (unspecified phase)
0.7515 Intermediate Similarity NPD2640 Approved
0.7484 Intermediate Similarity NPD2006 Phase 2
0.747 Intermediate Similarity NPD4184 Clinical (unspecified phase)
0.7453 Intermediate Similarity NPD473 Clinical (unspecified phase)
0.745 Intermediate Similarity NPD3476 Approved
0.745 Intermediate Similarity NPD3475 Approved
0.7436 Intermediate Similarity NPD5254 Discontinued
0.7425 Intermediate Similarity NPD3610 Approved
0.7425 Intermediate Similarity NPD3609 Approved
0.7386 Intermediate Similarity NPD1262 Discovery
0.7383 Intermediate Similarity NPD3654 Approved
0.7372 Intermediate Similarity NPD4637 Clinical (unspecified phase)
0.7349 Intermediate Similarity NPD1248 Discontinued
0.7337 Intermediate Similarity NPD5065 Approved
0.7337 Intermediate Similarity NPD482 Approved
0.7337 Intermediate Similarity NPD4128 Approved
0.7312 Intermediate Similarity NPD4462 Approved
0.7312 Intermediate Similarity NPD4463 Approved
0.731 Intermediate Similarity NPD268 Approved
0.731 Intermediate Similarity NPD270 Clinical (unspecified phase)
0.731 Intermediate Similarity NPD271 Approved
0.7301 Intermediate Similarity NPD2865 Clinical (unspecified phase)
0.7301 Intermediate Similarity NPD1192 Clinical (unspecified phase)
0.7297 Intermediate Similarity NPD9583 Approved
0.7296 Intermediate Similarity NPD4547 Phase 3
0.7294 Intermediate Similarity NPD4075 Phase 2
0.7294 Intermediate Similarity NPD749 Clinical (unspecified phase)
0.7284 Intermediate Similarity NPD2165 Phase 1
0.7279 Intermediate Similarity NPD9357 Approved
0.7273 Intermediate Similarity NPD9396 Approved
0.7273 Intermediate Similarity NPD9392 Approved
0.7261 Intermediate Similarity NPD2007 Clinical (unspecified phase)
0.7254 Intermediate Similarity NPD269 Clinical (unspecified phase)
0.7251 Intermediate Similarity NPD3506 Approved
0.7251 Intermediate Similarity NPD3505 Approved
0.7251 Intermediate Similarity NPD4181 Approved
0.7251 Intermediate Similarity NPD6203 Clinical (unspecified phase)
0.7251 Intermediate Similarity NPD2144 Approved
0.725 Intermediate Similarity NPD2430 Phase 2
0.7248 Intermediate Similarity NPD2119 Approved
0.7248 Intermediate Similarity NPD2118 Approved
0.7239 Intermediate Similarity NPD3113 Approved
0.7239 Intermediate Similarity NPD3114 Approved
0.7239 Intermediate Similarity NPD2580 Discontinued
0.7239 Intermediate Similarity NPD3115 Approved
0.7239 Intermediate Similarity NPD3112 Approved
0.7233 Intermediate Similarity NPD1683 Approved
0.7209 Intermediate Similarity NPD4079 Approved
0.7209 Intermediate Similarity NPD4076 Approved
0.719 Intermediate Similarity NPD3385 Approved
0.7171 Intermediate Similarity NPD803 Phase 1
0.7168 Intermediate Similarity NPD6595 Phase 3
0.7168 Intermediate Similarity NPD6277 Clinical (unspecified phase)
0.7133 Intermediate Similarity NPD1598 Discontinued
0.7126 Intermediate Similarity NPD3038 Discontinued
0.7126 Intermediate Similarity NPD1708 Approved
0.7126 Intermediate Similarity NPD1707 Approved
0.7126 Intermediate Similarity NPD1895 Discontinued
0.7105 Intermediate Similarity NPD715 Phase 3
0.7101 Intermediate Similarity NPD4779 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD5106 Approved
0.7086 Intermediate Similarity NPD5105 Approved
0.7086 Intermediate Similarity NPD5728 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD2094 Phase 2
0.7086 Intermediate Similarity NPD2095 Phase 2
0.7086 Intermediate Similarity NPD1332 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD2092 Phase 2
0.7078 Intermediate Similarity NPD4028 Approved
0.7078 Intermediate Similarity NPD4030 Approved
0.7078 Intermediate Similarity NPD4029 Approved
0.7073 Intermediate Similarity NPD977 Approved
0.7073 Intermediate Similarity NPD976 Approved
0.7073 Intermediate Similarity NPD975 Approved
0.707 Intermediate Similarity NPD768 Clinical (unspecified phase)
0.7066 Intermediate Similarity NPD2385 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD2091 Phase 2
0.7045 Intermediate Similarity NPD3607 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD2096 Phase 2
0.7019 Intermediate Similarity NPD1528 Clinical (unspecified phase)
0.7006 Intermediate Similarity NPD6610 Clinical (unspecified phase)
0.6987 Remote Similarity NPD1254 Approved
0.6987 Remote Similarity NPD1255 Approved
0.6987 Remote Similarity NPD1256 Approved
0.6987 Remote Similarity NPD1253 Approved
0.6981 Remote Similarity NPD1592 Phase 3
0.6977 Remote Similarity NPD750 Phase 2
0.6975 Remote Similarity NPD1661 Suspended
0.6968 Remote Similarity NPD3944 Approved
0.6968 Remote Similarity NPD3942 Approved
0.6966 Remote Similarity NPD4426 Clinical (unspecified phase)
0.6966 Remote Similarity NPD6217 Discontinued
0.6959 Remote Similarity NPD5436 Phase 1
0.6959 Remote Similarity NPD9598 Discontinued
0.6943 Remote Similarity NPD6554 Approved
0.6943 Remote Similarity NPD45 Approved
0.6932 Remote Similarity NPD4649 Clinical (unspecified phase)
0.6929 Remote Similarity NPD9098 Phase 3
0.6929 Remote Similarity NPD9099 Clinical (unspecified phase)
0.6928 Remote Similarity NPD947 Approved
0.6927 Remote Similarity NPD8431 Approved
0.6927 Remote Similarity NPD5590 Clinical (unspecified phase)
0.6927 Remote Similarity NPD3486 Clinical (unspecified phase)
0.6927 Remote Similarity NPD3961 Discontinued
0.6919 Remote Similarity NPD1567 Clinical (unspecified phase)
0.691 Remote Similarity NPD1227 Phase 2
0.6897 Remote Similarity NPD2367 Phase 2
0.6894 Remote Similarity NPD1918 Clinical (unspecified phase)
0.689 Remote Similarity NPD3835 Phase 3
0.689 Remote Similarity NPD3833 Phase 3
0.689 Remote Similarity NPD971 Clinical (unspecified phase)
0.6889 Remote Similarity NPD8110 Clinical (unspecified phase)
0.6864 Remote Similarity NPD5315 Discontinued
0.6833 Remote Similarity NPD2310 Clinical (unspecified phase)
0.6832 Remote Similarity NPD4047 Discontinued
0.6826 Remote Similarity NPD2748 Clinical (unspecified phase)
0.6826 Remote Similarity NPD2150 Discontinued
0.6821 Remote Similarity NPD3117 Approved
0.6821 Remote Similarity NPD3116 Approved
0.6815 Remote Similarity NPD4880 Discontinued
0.6813 Remote Similarity NPD6180 Clinical (unspecified phase)
0.6807 Remote Similarity NPD3339 Approved
0.6802 Remote Similarity NPD7287 Clinical (unspecified phase)
0.68 Remote Similarity NPD748 Clinical (unspecified phase)
0.6792 Remote Similarity NPD2323 Clinical (unspecified phase)
0.6784 Remote Similarity NPD5744 Clinical (unspecified phase)
0.6772 Remote Similarity NPD490 Clinical (unspecified phase)
0.6763 Remote Similarity NPD1325 Approved
0.6763 Remote Similarity NPD1326 Approved
0.6758 Remote Similarity NPD5145 Clinical (unspecified phase)
0.675 Remote Similarity NPD2073 Approved
0.675 Remote Similarity NPD2075 Approved
0.675 Remote Similarity NPD2072 Approved
0.675 Remote Similarity NPD2074 Approved
0.6744 Remote Similarity NPD438 Approved
0.6744 Remote Similarity NPD439 Approved
0.6739 Remote Similarity NPD1304 Clinical (unspecified phase)
0.6739 Remote Similarity NPD802 Phase 2
0.6739 Remote Similarity NPD5575 Clinical (unspecified phase)
0.6739 Remote Similarity NPD1038 Approved
0.6731 Remote Similarity NPD1251 Discontinued
0.6723 Remote Similarity NPD3341 Clinical (unspecified phase)
0.6711 Remote Similarity NPD9253 Clinical (unspecified phase)
0.6705 Remote Similarity NPD4640 Approved
0.6705 Remote Similarity NPD4638 Approved
0.6705 Remote Similarity NPD4639 Approved
0.6705 Remote Similarity NPD2390 Clinical (unspecified phase)
0.6703 Remote Similarity NPD7618 Phase 3
0.6703 Remote Similarity NPD7619 Phase 3
0.6686 Remote Similarity NPD1313 Approved
0.6667 Remote Similarity NPD4703 Approved
0.6667 Remote Similarity NPD6278 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4702 Approved
0.6667 Remote Similarity NPD2960 Clinical (unspecified phase)
0.6646 Remote Similarity NPD680 Discontinued
0.6631 Remote Similarity NPD6664 Approved
0.6631 Remote Similarity NPD7948 Phase 1
0.6629 Remote Similarity NPD5934 Clinical (unspecified phase)
0.6629 Remote Similarity NPD2930 Clinical (unspecified phase)
0.6629 Remote Similarity NPD6827 Clinical (unspecified phase)
0.6629 Remote Similarity NPD6828 Phase 2
0.6625 Remote Similarity NPD201 Phase 2
0.6625 Remote Similarity NPD200 Phase 2
0.6612 Remote Similarity NPD1284 Clinical (unspecified phase)
0.661 Remote Similarity NPD3348 Phase 2
0.6609 Remote Similarity NPD5021 Discontinued
0.6608 Remote Similarity NPD112 Approved
0.6608 Remote Similarity NPD9705 Discontinued
0.6607 Remote Similarity NPD2012 Clinical (unspecified phase)
0.6607 Remote Similarity NPD1917 Discontinued
0.6591 Remote Similarity NPD4112 Clinical (unspecified phase)
0.659 Remote Similarity NPD2719 Clinical (unspecified phase)
0.659 Remote Similarity NPD2720 Phase 1
0.6584 Remote Similarity NPD9076 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