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: NPC314372

*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
NPT3 Individual Protein Thioredoxin glutathione reductase Schistosoma mansoni Potency = 25118.9 nM PMID[524919]
NPT583 Individual Protein Inositol monophosphatase 1 Rattus norvegicus Potency = 5623.4 nM PMID[524919]
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency n.a. 89125.1 nM PMID[524919]
NPT100 Individual Protein Glutaminase kidney isoform, mitochondrial Homo sapiens Potency n.a. 17782.8 nM PMID[524919]
NPT4906 Protein Family Melatonin receptor Gallus gallus Ki = 398.0 nM PMID[524917]
NPT4906 Protein Family Melatonin receptor Gallus gallus pRA = -2.83 n.a. PMID[524918]
NPT2 Others Unspecified Potency = 5173.5 nM PMID[524919]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 8275.3 nM PMID[524919]
NPT20798 PROTEIN COMPLEX GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 Homo sapiens Potency n.a. 6513.1 nM PMID[524919]

☑ 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 NPC314372 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
0.9853 High Similarity NPC190296
0.9577 High Similarity NPC25008
0.9577 High Similarity NPC259644
0.9577 High Similarity NPC469763
0.9577 High Similarity NPC469760
0.9577 High Similarity NPC469786
0.9577 High Similarity NPC469765
0.9577 High Similarity NPC73952
0.9574 High Similarity NPC105818
0.9574 High Similarity NPC24678
0.9568 High Similarity NPC159856
0.951 High Similarity NPC212376
0.951 High Similarity NPC211572
0.951 High Similarity NPC80597
0.951 High Similarity NPC70922
0.951 High Similarity NPC75540
0.9489 High Similarity NPC73767
0.9485 High Similarity NPC84911
0.9433 High Similarity NPC471957
0.942 High Similarity NPC469767
0.942 High Similarity NPC469783
0.942 High Similarity NPC469761
0.942 High Similarity NPC469768
0.942 High Similarity NPC469779
0.942 High Similarity NPC469780
0.942 High Similarity NPC469784
0.9412 High Similarity NPC29886
0.9412 High Similarity NPC261195
0.9412 High Similarity NPC96102
0.9353 High Similarity NPC469766
0.9348 High Similarity NPC110126
0.9343 High Similarity NPC105127
0.931 High Similarity NPC469785
0.9247 High Similarity NPC469762
0.9143 High Similarity NPC279081
0.9128 High Similarity NPC311276
0.9118 High Similarity NPC82295
0.9103 High Similarity NPC216713
0.906 High Similarity NPC282231
0.9054 High Similarity NPC92796
0.9054 High Similarity NPC135141
0.9041 High Similarity NPC200214
0.9007 High Similarity NPC49954
0.9007 High Similarity NPC230002
0.9007 High Similarity NPC160105
0.9007 High Similarity NPC474561
0.9 High Similarity NPC40779
0.8993 High Similarity NPC279918
0.8993 High Similarity NPC131718
0.8926 High Similarity NPC230869
0.8904 High Similarity NPC53947
0.8889 High Similarity NPC194411
0.8836 High Similarity NPC321911
0.8828 High Similarity NPC288838
0.8828 High Similarity NPC143872
0.8824 High Similarity NPC63751
0.8824 High Similarity NPC201700
0.8774 High Similarity NPC314603
0.8767 High Similarity NPC469811
0.8767 High Similarity NPC179787
0.8767 High Similarity NPC201380
0.8758 High Similarity NPC49217
0.8758 High Similarity NPC54988
0.875 High Similarity NPC194640
0.875 High Similarity NPC102423
0.8718 High Similarity NPC37423
0.8718 High Similarity NPC275305
0.8716 High Similarity NPC470823
0.871 High Similarity NPC470498
0.8699 High Similarity NPC63545
0.8658 High Similarity NPC141926
0.8654 High Similarity NPC313791
0.8633 High Similarity NPC22079
0.8609 High Similarity NPC286427
0.8608 High Similarity NPC248454
0.8608 High Similarity NPC68354
0.86 High Similarity NPC34844
0.8592 High Similarity NPC218268
0.8592 High Similarity NPC325252
0.8581 High Similarity NPC37548
0.8581 High Similarity NPC78020
0.8553 High Similarity NPC318065
0.8553 High Similarity NPC11126
0.8553 High Similarity NPC41257
0.8553 High Similarity NPC56765
0.8553 High Similarity NPC206819
0.8553 High Similarity NPC215795
0.8553 High Similarity NPC176199
0.8544 High Similarity NPC267885
0.8533 High Similarity NPC325903
0.8531 High Similarity NPC150259
0.8521 High Similarity NPC198988
0.8491 Intermediate Similarity NPC59269
0.8491 Intermediate Similarity NPC151939
0.8487 Intermediate Similarity NPC216643
0.8487 Intermediate Similarity NPC236711
0.8481 Intermediate Similarity NPC203468
0.8481 Intermediate Similarity NPC149155
0.8481 Intermediate Similarity NPC110500
0.8467 Intermediate Similarity NPC470233
0.8456 Intermediate Similarity NPC41174
0.8447 Intermediate Similarity NPC233936
0.8438 Intermediate Similarity NPC213468
0.8438 Intermediate Similarity NPC248041
0.8438 Intermediate Similarity NPC126709
0.8435 Intermediate Similarity NPC242556
0.8395 Intermediate Similarity NPC163055
0.8387 Intermediate Similarity NPC90723
0.8385 Intermediate Similarity NPC300688
0.8378 Intermediate Similarity NPC470440
0.8377 Intermediate Similarity NPC470204
0.8356 Intermediate Similarity NPC2949
0.8356 Intermediate Similarity NPC59084
0.8355 Intermediate Similarity NPC470507
0.8355 Intermediate Similarity NPC38736
0.8345 Intermediate Similarity NPC250361
0.8344 Intermediate Similarity NPC228835
0.8333 Intermediate Similarity NPC187951
0.8323 Intermediate Similarity NPC470203
0.8323 Intermediate Similarity NPC283219
0.8322 Intermediate Similarity NPC316069
0.831 Intermediate Similarity NPC475450
0.8301 Intermediate Similarity NPC285469
0.8299 Intermediate Similarity NPC63157
0.8299 Intermediate Similarity NPC473868
0.8298 Intermediate Similarity NPC473587
0.8293 Intermediate Similarity NPC280290
0.8288 Intermediate Similarity NPC88097
0.8276 Intermediate Similarity NPC125746
0.8267 Intermediate Similarity NPC470111
0.8261 Intermediate Similarity NPC145885
0.8261 Intermediate Similarity NPC84827
0.8261 Intermediate Similarity NPC111275
0.8261 Intermediate Similarity NPC14113
0.8258 Intermediate Similarity NPC44773
0.8258 Intermediate Similarity NPC215584
0.8258 Intermediate Similarity NPC122141
0.8255 Intermediate Similarity NPC285731
0.8247 Intermediate Similarity NPC129721
0.8242 Intermediate Similarity NPC94752
0.8242 Intermediate Similarity NPC235684
0.8242 Intermediate Similarity NPC171171
0.8239 Intermediate Similarity NPC475428
0.8232 Intermediate Similarity NPC204717
0.8231 Intermediate Similarity NPC115611
0.8227 Intermediate Similarity NPC473762
0.8221 Intermediate Similarity NPC71037
0.8217 Intermediate Similarity NPC42372
0.8212 Intermediate Similarity NPC124005
0.821 Intermediate Similarity NPC55772
0.821 Intermediate Similarity NPC265710
0.8193 Intermediate Similarity NPC317030
0.8182 Intermediate Similarity NPC163421
0.8182 Intermediate Similarity NPC314002
0.8182 Intermediate Similarity NPC179365
0.8182 Intermediate Similarity NPC15102
0.8182 Intermediate Similarity NPC188387
0.8171 Intermediate Similarity NPC220765
0.8165 Intermediate Similarity NPC109447
0.816 Intermediate Similarity NPC16659
0.8153 Intermediate Similarity NPC317105
0.8153 Intermediate Similarity NPC149265
0.8151 Intermediate Similarity NPC314102
0.8151 Intermediate Similarity NPC251722
0.8148 Intermediate Similarity NPC473380
0.8148 Intermediate Similarity NPC240088
0.8144 Intermediate Similarity NPC213629
0.8137 Intermediate Similarity NPC293216
0.8133 Intermediate Similarity NPC474707
0.8133 Intermediate Similarity NPC204141
0.8129 Intermediate Similarity NPC46358
0.8117 Intermediate Similarity NPC471458
0.8101 Intermediate Similarity NPC280864
0.8101 Intermediate Similarity NPC17751
0.8095 Intermediate Similarity NPC95783
0.8092 Intermediate Similarity NPC2272
0.8089 Intermediate Similarity NPC16667
0.8084 Intermediate Similarity NPC17059
0.8084 Intermediate Similarity NPC204565
0.8071 Intermediate Similarity NPC27740
0.8065 Intermediate Similarity NPC141353
0.8061 Intermediate Similarity NPC48938
0.8061 Intermediate Similarity NPC469358
0.8037 Intermediate Similarity NPC284775
0.8036 Intermediate Similarity NPC173028
0.8036 Intermediate Similarity NPC65215
0.8036 Intermediate Similarity NPC321708
0.8026 Intermediate Similarity NPC21605
0.8012 Intermediate Similarity NPC165495
0.8012 Intermediate Similarity NPC82331
0.8 Intermediate Similarity NPC477815
0.8 Intermediate Similarity NPC207726
0.8 Intermediate Similarity NPC47190
0.8 Intermediate Similarity NPC473930
0.7988 Intermediate Similarity NPC276540
0.7988 Intermediate Similarity NPC233050
0.7987 Intermediate Similarity NPC274229
0.7976 Intermediate Similarity NPC46580
0.7975 Intermediate Similarity NPC225018
0.7975 Intermediate Similarity NPC474958

  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 NPC314372 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
0.9489 High Similarity NPD786 Approved
0.9412 High Similarity NPD198 Clinical (unspecified phase)
0.9214 High Similarity NPD1722 Approved
0.8966 High Similarity NPD3100 Discontinued
0.8904 High Similarity NPD2172 Phase 1
0.8889 High Similarity NPD4184 Clinical (unspecified phase)
0.8836 High Similarity NPD4374 Clinical (unspecified phase)
0.8701 High Similarity NPD5069 Clinical (unspecified phase)
0.8649 High Similarity NPD4462 Approved
0.8649 High Similarity NPD4463 Approved
0.8618 High Similarity NPD1403 Approved
0.8618 High Similarity NPD1404 Approved
0.8608 High Similarity NPD3506 Approved
0.8608 High Similarity NPD3505 Approved
0.8599 High Similarity NPD5065 Approved
0.8553 High Similarity NPD4079 Approved
0.8553 High Similarity NPD4076 Approved
0.8544 High Similarity NPD749 Clinical (unspecified phase)
0.8533 High Similarity NPD2837 Discontinued
0.85 High Similarity NPD6595 Phase 3
0.8491 Intermediate Similarity NPD6203 Clinical (unspecified phase)
0.8491 Intermediate Similarity NPD2144 Approved
0.8481 Intermediate Similarity NPD482 Approved
0.8481 Intermediate Similarity NPD4128 Approved
0.8397 Intermediate Similarity NPD2639 Approved
0.8397 Intermediate Similarity NPD2642 Approved
0.8387 Intermediate Similarity NPD3323 Discontinued
0.8375 Intermediate Similarity NPD4181 Approved
0.8356 Intermediate Similarity NPD3943 Clinical (unspecified phase)
0.8344 Intermediate Similarity NPD2641 Approved
0.8344 Intermediate Similarity NPD2640 Approved
0.8344 Intermediate Similarity NPD2185 Clinical (unspecified phase)
0.8333 Intermediate Similarity NPD3038 Discontinued
0.8313 Intermediate Similarity NPD4075 Phase 2
0.8293 Intermediate Similarity NPD6610 Clinical (unspecified phase)
0.8282 Intermediate Similarity NPD2095 Phase 2
0.8282 Intermediate Similarity NPD5728 Clinical (unspecified phase)
0.8282 Intermediate Similarity NPD2094 Phase 2
0.8282 Intermediate Similarity NPD2092 Phase 2
0.8232 Intermediate Similarity NPD2091 Phase 2
0.8232 Intermediate Similarity NPD2096 Phase 2
0.8193 Intermediate Similarity NPD8431 Approved
0.8188 Intermediate Similarity NPD5254 Discontinued
0.8187 Intermediate Similarity NPD750 Phase 2
0.8169 Intermediate Similarity NPD3654 Approved
0.8156 Intermediate Similarity NPD991 Phase 2
0.8156 Intermediate Similarity NPD992 Clinical (unspecified phase)
0.8144 Intermediate Similarity NPD8110 Clinical (unspecified phase)
0.8125 Intermediate Similarity NPD3609 Approved
0.8125 Intermediate Similarity NPD3610 Approved
0.8121 Intermediate Similarity NPD4637 Clinical (unspecified phase)
0.8112 Intermediate Similarity NPD3476 Approved
0.8112 Intermediate Similarity NPD3475 Approved
0.8101 Intermediate Similarity NPD5744 Clinical (unspecified phase)
0.8089 Intermediate Similarity NPD1853 Clinical (unspecified phase)
0.8084 Intermediate Similarity NPD3961 Discontinued
0.8084 Intermediate Similarity NPD3486 Clinical (unspecified phase)
0.8063 Intermediate Similarity NPD1326 Approved
0.8063 Intermediate Similarity NPD1325 Approved
0.8054 Intermediate Similarity NPD1592 Phase 3
0.8028 Intermediate Similarity NPD2118 Approved
0.8028 Intermediate Similarity NPD2119 Approved
0.8026 Intermediate Similarity NPD4703 Approved
0.8026 Intermediate Similarity NPD4702 Approved
0.8026 Intermediate Similarity NPD1661 Suspended
0.8026 Intermediate Similarity NPD4547 Phase 3
0.8012 Intermediate Similarity NPD3607 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD2006 Phase 2
0.8 Intermediate Similarity NPD4640 Approved
0.8 Intermediate Similarity NPD4639 Approved
0.8 Intermediate Similarity NPD4638 Approved
0.7974 Intermediate Similarity NPD2430 Phase 2
0.7961 Intermediate Similarity NPD1683 Approved
0.7949 Intermediate Similarity NPD2580 Discontinued
0.7945 Intermediate Similarity NPD3385 Approved
0.7917 Intermediate Similarity NPD4426 Clinical (unspecified phase)
0.7917 Intermediate Similarity NPD6217 Discontinued
0.7907 Intermediate Similarity NPD7618 Phase 3
0.7907 Intermediate Similarity NPD7619 Phase 3
0.7905 Intermediate Similarity NPD1262 Discovery
0.7888 Intermediate Similarity NPD4779 Clinical (unspecified phase)
0.7888 Intermediate Similarity NPD5021 Discontinued
0.7881 Intermediate Similarity NPD2007 Clinical (unspecified phase)
0.787 Intermediate Similarity NPD5590 Clinical (unspecified phase)
0.7853 Intermediate Similarity NPD4112 Clinical (unspecified phase)
0.7849 Intermediate Similarity NPD1038 Approved
0.7849 Intermediate Similarity NPD5575 Clinical (unspecified phase)
0.7844 Intermediate Similarity NPD5105 Approved
0.7844 Intermediate Similarity NPD5106 Approved
0.7834 Intermediate Similarity NPD473 Clinical (unspecified phase)
0.7832 Intermediate Similarity NPD9583 Approved
0.7831 Intermediate Similarity NPD6277 Clinical (unspecified phase)
0.7826 Intermediate Similarity NPD1248 Discontinued
0.7823 Intermediate Similarity NPD4029 Approved
0.7823 Intermediate Similarity NPD4030 Approved
0.7823 Intermediate Similarity NPD4028 Approved
0.7821 Intermediate Similarity NPD2012 Clinical (unspecified phase)
0.7791 Intermediate Similarity NPD3117 Approved
0.7791 Intermediate Similarity NPD3116 Approved
0.7791 Intermediate Similarity NPD5934 Clinical (unspecified phase)
0.7785 Intermediate Similarity NPD2865 Clinical (unspecified phase)
0.7785 Intermediate Similarity NPD1192 Clinical (unspecified phase)
0.7784 Intermediate Similarity NPD1707 Approved
0.7784 Intermediate Similarity NPD1708 Approved
0.7771 Intermediate Similarity NPD2165 Phase 1
0.7758 Intermediate Similarity NPD6375 Clinical (unspecified phase)
0.775 Intermediate Similarity NPD2385 Clinical (unspecified phase)
0.7746 Intermediate Similarity NPD802 Phase 2
0.7738 Intermediate Similarity NPD1332 Clinical (unspecified phase)
0.773 Intermediate Similarity NPD268 Approved
0.773 Intermediate Similarity NPD271 Approved
0.773 Intermediate Similarity NPD270 Clinical (unspecified phase)
0.7727 Intermediate Similarity NPD7621 Clinical (unspecified phase)
0.7722 Intermediate Similarity NPD3115 Approved
0.7722 Intermediate Similarity NPD3112 Approved
0.7722 Intermediate Similarity NPD3114 Approved
0.7722 Intermediate Similarity NPD3113 Approved
0.7714 Intermediate Similarity NPD6664 Approved
0.7714 Intermediate Similarity NPD7948 Phase 1
0.7703 Intermediate Similarity NPD3942 Approved
0.7703 Intermediate Similarity NPD3944 Approved
0.7702 Intermediate Similarity NPD5138 Approved
0.7702 Intermediate Similarity NPD5140 Approved
0.7698 Intermediate Similarity NPD9396 Approved
0.7698 Intermediate Similarity NPD9392 Approved
0.7692 Intermediate Similarity NPD9357 Approved
0.7692 Intermediate Similarity NPD3833 Phase 3
0.7692 Intermediate Similarity NPD3835 Phase 3
0.7688 Intermediate Similarity NPD4615 Phase 2
0.7681 Intermediate Similarity NPD269 Clinical (unspecified phase)
0.7669 Intermediate Similarity NPD2390 Clinical (unspecified phase)
0.7647 Intermediate Similarity NPD3717 Discontinued
0.7644 Intermediate Similarity NPD1304 Clinical (unspecified phase)
0.764 Intermediate Similarity NPD972 Clinical (unspecified phase)
0.763 Intermediate Similarity NPD6180 Clinical (unspecified phase)
0.7628 Intermediate Similarity NPD1183 Approved
0.7622 Intermediate Similarity NPD5436 Phase 1
0.7619 Intermediate Similarity NPD715 Phase 3
0.7619 Intermediate Similarity NPD8464 Clinical (unspecified phase)
0.7613 Intermediate Similarity NPD7469 Discontinued
0.761 Intermediate Similarity NPD2748 Clinical (unspecified phase)
0.7598 Intermediate Similarity NPD8073 Approved
0.7586 Intermediate Similarity NPD3404 Approved
0.7574 Intermediate Similarity NPD1895 Discontinued
0.7568 Intermediate Similarity NPD803 Phase 1
0.7566 Intermediate Similarity NPD768 Clinical (unspecified phase)
0.7562 Intermediate Similarity NPD4326 Phase 2
0.756 Intermediate Similarity NPD8386 Phase 2
0.7556 Intermediate Similarity NPD8072 Approved
0.7548 Intermediate Similarity NPD5995 Clinical (unspecified phase)
0.7547 Intermediate Similarity NPD976 Approved
0.7547 Intermediate Similarity NPD975 Approved
0.7547 Intermediate Similarity NPD977 Approved
0.7546 Intermediate Similarity NPD2720 Phase 1
0.7546 Intermediate Similarity NPD2719 Clinical (unspecified phase)
0.7531 Intermediate Similarity NPD5315 Discontinued
0.7514 Intermediate Similarity NPD8272 Phase 2
0.7486 Intermediate Similarity NPD484 Approved
0.7483 Intermediate Similarity NPD1253 Approved
0.7483 Intermediate Similarity NPD1254 Approved
0.7483 Intermediate Similarity NPD1255 Approved
0.7483 Intermediate Similarity NPD1256 Approved
0.7473 Intermediate Similarity NPD7957 Phase 1
0.7473 Intermediate Similarity NPD7958 Clinical (unspecified phase)
0.7457 Intermediate Similarity NPD2310 Clinical (unspecified phase)
0.7451 Intermediate Similarity NPD2073 Approved
0.7451 Intermediate Similarity NPD2074 Approved
0.7451 Intermediate Similarity NPD2069 Approved
0.7451 Intermediate Similarity NPD2075 Approved
0.7451 Intermediate Similarity NPD2070 Approved
0.7451 Intermediate Similarity NPD2072 Approved
0.7451 Intermediate Similarity NPD2068 Approved
0.7451 Intermediate Similarity NPD2071 Approved
0.7434 Intermediate Similarity NPD6554 Approved
0.7434 Intermediate Similarity NPD45 Approved
0.7432 Intermediate Similarity NPD8493 Clinical (unspecified phase)
0.7427 Intermediate Similarity NPD2391 Clinical (unspecified phase)
0.7418 Intermediate Similarity NPD5426 Phase 3
0.7418 Intermediate Similarity NPD5901 Discontinued
0.7415 Intermediate Similarity NPD1598 Discontinued
0.7407 Intermediate Similarity NPD1554 Clinical (unspecified phase)
0.7407 Intermediate Similarity NPD5255 Approved
0.7394 Intermediate Similarity NPD5611 Phase 2
0.7391 Intermediate Similarity NPD2150 Discontinued
0.7391 Intermediate Similarity NPD7947 Clinical (unspecified phase)
0.7389 Intermediate Similarity NPD8248 Clinical (unspecified phase)
0.7389 Intermediate Similarity NPD1528 Clinical (unspecified phase)
0.7389 Intermediate Similarity NPD6148 Clinical (unspecified phase)
0.7386 Intermediate Similarity NPD2896 Discontinued
0.7384 Intermediate Similarity NPD4957 Phase 2
0.7384 Intermediate Similarity NPD7564 Discontinued
0.7381 Intermediate Similarity NPD2928 Phase 2
0.7378 Intermediate Similarity NPD3583 Phase 2
0.7377 Intermediate Similarity NPD4862 Clinical (unspecified phase)
0.7375 Intermediate Similarity NPD3339 Approved
0.7372 Intermediate Similarity NPD3813 Approved
0.7372 Intermediate Similarity NPD1918 Clinical (unspecified phase)
0.7371 Intermediate Similarity NPD5145 Clinical (unspecified phase)
0.7362 Intermediate Similarity NPD6454 Clinical (unspecified phase)
0.7355 Intermediate Similarity NPD3834 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