Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC155908

*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
NPT299 Individual Protein Androgen Receptor Rattus norvegicus IC50 = 144543.98 nM PMID[469106]
NPT137 Cell Line L1210 Mus musculus log(1/ID50) = 0.11 n.a. PMID[469107]
NPT404 Cell Line CCRF-CEM Homo sapiens log(1/ID50) = 3.86 n.a. PMID[469107]
NPT137 Cell Line L1210 Mus musculus Activity < 15.0 % PMID[469107]
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 3.2 nM PMID[469109]
NPT442 Individual Protein Ferritin light chain Equus caballus Potency = 28183.8 nM PMID[469109]
NPT546 Individual Protein Retinoid X receptor alpha Homo sapiens Potency n.a. 39810.7 nM PMID[469110]
NPT83 Cell Line MCF7 Homo sapiens EC50 = 870.0 nM PMID[469112]
NPT35 Others n.a. Log S = -2.41 n.a. PMID[469102]
NPT79 Organism Bacillus subtilis Bacillus subtilis IC50 = 302000.0 nM PMID[469103]
NPT35 Others n.a. LogP = 3.12 n.a. PMID[469103]
NPT35 Others n.a. pKa = 10.1 n.a. PMID[469103]
NPT35 Others n.a. LogD = 3.12 n.a. PMID[469103]
NPT79 Organism Bacillus subtilis Bacillus subtilis Log 1/I50 = 3.52 1/M PMID[469103]
NPT27 Others Unspecified EC50 = 3801893963.21 nM PMID[469104]
NPT35 Others n.a. Log PNalk = 1.17 n.a. PMID[469105]
NPT27 Others Unspecified log(1/ID50) = 3.79 n.a. PMID[469107]
NPT27 Others Unspecified log Ks = 4.56 n.a. PMID[469108]
NPT901 Individual Protein UDP-glucuronosyltransferase 1-1 Homo sapiens Activity = 10.0 pm/min/mg PMID[469111]
NPT699 Individual Protein UDP-glucuronosyltransferase 1-10 Homo sapiens Activity = 4.0 pm/min/mg PMID[469111]
NPT702 Individual Protein UDP-glucuronosyltransferase 1-6 Homo sapiens Activity = 1.0 pm/min/mg PMID[469111]
NPT702 Individual Protein UDP-glucuronosyltransferase 1-6 Homo sapiens Activity = 350.0 pm/min/mg PMID[469111]
NPT702 Individual Protein UDP-glucuronosyltransferase 1-6 Homo sapiens Activity = 20.0 pm/min/mg PMID[469111]
NPT702 Individual Protein UDP-glucuronosyltransferase 1-6 Homo sapiens Activity = 2.4 pm/min/mg PMID[469111]
NPT702 Individual Protein UDP-glucuronosyltransferase 1-6 Homo sapiens Activity = 200.0 pm/min/mg PMID[469111]
NPT903 Individual Protein UDP-glucuronosyltransferase 1-7 Homo sapiens Activity = 124.0 pm/min/mg PMID[469111]
NPT695 Individual Protein UDP-glucuronosyltransferase 1-8 Homo sapiens Activity = 1346.0 pm/min/mg PMID[469111]
NPT703 Individual Protein UDP-glucuronosyltransferase 1-9 Homo sapiens Activity = 3100.0 pm/min/mg PMID[469111]
NPT35 Others n.a. pKa = 10.54 n.a. PMID[469112]
NPT35 Others n.a. LogP = 3.5 n.a. PMID[469112]
NPT2 Others Unspecified Ac50 n.a. 12.59 uM PMID[469113]
NPT2 Others Unspecified Ac50 n.a. 28.18 uM PMID[469113]
NPT2 Others Unspecified AC50 n.a. 12589.3 nM PMID[469113]
NPT2 Others Unspecified AC50 n.a. 28183.8 nM PMID[469113]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.87 % PMID[469114]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 13.99 % PMID[469115]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.09 % PMID[469116]
NPT741 Individual Protein Tyrosinase Homo sapiens IC50 = 10000.0 nM PMID[469117]
NPT2 Others Unspecified Potency n.a. 446.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 55759.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 61130.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 50118.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 218.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 26603.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 43277.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 55.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 61644.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 4466.3 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency n.a. 63088.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 15355.3 nM PubChem BioAssay data set

☑ 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 NPC155908 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
0.9773 High Similarity NPC27323
0.9773 High Similarity NPC316301
0.9545 High Similarity NPC304541
0.9451 High Similarity NPC225464
0.9438 High Similarity NPC55903
0.9419 High Similarity NPC197783
0.9348 High Similarity NPC122005
0.9348 High Similarity NPC92730
0.9348 High Similarity NPC252821
0.9333 High Similarity NPC152415
0.9326 High Similarity NPC306074
0.9318 High Similarity NPC98772
0.9318 High Similarity NPC258219
0.9318 High Similarity NPC123273
0.9318 High Similarity NPC242240
0.9318 High Similarity NPC318325
0.931 High Similarity NPC23167
0.931 High Similarity NPC184169
0.9302 High Similarity NPC248817
0.9302 High Similarity NPC175313
0.9247 High Similarity NPC225506
0.9205 High Similarity NPC113460
0.9205 High Similarity NPC25493
0.9186 High Similarity NPC124436
0.9186 High Similarity NPC265146
0.9111 High Similarity NPC270547
0.9101 High Similarity NPC177420
0.9101 High Similarity NPC280347
0.9043 High Similarity NPC211885
0.9032 High Similarity NPC77492
0.9022 High Similarity NPC144682
0.9022 High Similarity NPC8392
0.9022 High Similarity NPC222146
0.9 High Similarity NPC55561
0.8989 High Similarity NPC27974
0.8958 High Similarity NPC120719
0.8936 High Similarity NPC299762
0.8936 High Similarity NPC33675
0.8925 High Similarity NPC216520
0.8925 High Similarity NPC132271
0.8925 High Similarity NPC82664
0.8925 High Similarity NPC292730
0.8913 High Similarity NPC289769
0.8901 High Similarity NPC45040
0.8901 High Similarity NPC204210
0.8876 High Similarity NPC307235
0.8876 High Similarity NPC407
0.8864 High Similarity NPC150837
0.8817 High Similarity NPC26244
0.8817 High Similarity NPC274678
0.8804 High Similarity NPC210497
0.8804 High Similarity NPC306884
0.8804 High Similarity NPC138117
0.8804 High Similarity NPC94139
0.8804 High Similarity NPC147284
0.8804 High Similarity NPC162314
0.8804 High Similarity NPC3358
0.8804 High Similarity NPC325292
0.8791 High Similarity NPC300017
0.8791 High Similarity NPC192
0.8778 High Similarity NPC19680
0.8778 High Similarity NPC104216
0.8776 High Similarity NPC477814
0.8764 High Similarity NPC155393
0.875 High Similarity NPC101025
0.875 High Similarity NPC252105
0.875 High Similarity NPC471578
0.8723 High Similarity NPC259512
0.8723 High Similarity NPC473388
0.8723 High Similarity NPC202986
0.8723 High Similarity NPC312132
0.871 High Similarity NPC128062
0.871 High Similarity NPC245187
0.871 High Similarity NPC151715
0.8681 High Similarity NPC70436
0.866 High Similarity NPC62351
0.8652 High Similarity NPC286904
0.8632 High Similarity NPC32674
0.8632 High Similarity NPC79241
0.8632 High Similarity NPC6597
0.8617 High Similarity NPC313650
0.8602 High Similarity NPC271440
0.8602 High Similarity NPC181709
0.8557 High Similarity NPC472585
0.8542 High Similarity NPC128723
0.8511 High Similarity NPC76938
0.8495 Intermediate Similarity NPC231150
0.8485 Intermediate Similarity NPC47284
0.8485 Intermediate Similarity NPC138942
0.8469 Intermediate Similarity NPC269212
0.8469 Intermediate Similarity NPC168829
0.8454 Intermediate Similarity NPC72729
0.8438 Intermediate Similarity NPC260000
0.8438 Intermediate Similarity NPC474073
0.8438 Intermediate Similarity NPC109955
0.8431 Intermediate Similarity NPC13482
0.8421 Intermediate Similarity NPC32714
0.8421 Intermediate Similarity NPC107522
0.84 Intermediate Similarity NPC310456
0.84 Intermediate Similarity NPC53740
0.84 Intermediate Similarity NPC271274
0.8387 Intermediate Similarity NPC300478
0.8384 Intermediate Similarity NPC327811
0.8384 Intermediate Similarity NPC288411
0.8384 Intermediate Similarity NPC254965
0.8351 Intermediate Similarity NPC51333
0.8351 Intermediate Similarity NPC80027
0.8351 Intermediate Similarity NPC216468
0.8351 Intermediate Similarity NPC78119
0.8351 Intermediate Similarity NPC132078
0.8351 Intermediate Similarity NPC280869
0.835 Intermediate Similarity NPC322753
0.8317 Intermediate Similarity NPC320439
0.8316 Intermediate Similarity NPC81010
0.8316 Intermediate Similarity NPC32977
0.83 Intermediate Similarity NPC219286
0.83 Intermediate Similarity NPC99557
0.83 Intermediate Similarity NPC239291
0.8295 Intermediate Similarity NPC133050
0.8283 Intermediate Similarity NPC196479
0.8269 Intermediate Similarity NPC228425
0.8269 Intermediate Similarity NPC250323
0.8265 Intermediate Similarity NPC213730
0.8265 Intermediate Similarity NPC129373
0.8265 Intermediate Similarity NPC48730
0.8265 Intermediate Similarity NPC174911
0.8265 Intermediate Similarity NPC248396
0.8265 Intermediate Similarity NPC289381
0.8265 Intermediate Similarity NPC155847
0.8252 Intermediate Similarity NPC141782
0.8247 Intermediate Similarity NPC156313
0.8247 Intermediate Similarity NPC107619
0.8247 Intermediate Similarity NPC152097
0.8235 Intermediate Similarity NPC11554
0.8235 Intermediate Similarity NPC201959
0.8235 Intermediate Similarity NPC470039
0.8235 Intermediate Similarity NPC64586
0.8235 Intermediate Similarity NPC306295
0.8229 Intermediate Similarity NPC286006
0.8222 Intermediate Similarity NPC168855
0.8218 Intermediate Similarity NPC248904
0.8218 Intermediate Similarity NPC155072
0.8218 Intermediate Similarity NPC21594
0.8218 Intermediate Similarity NPC54765
0.8211 Intermediate Similarity NPC29373
0.82 Intermediate Similarity NPC475225
0.82 Intermediate Similarity NPC471511
0.82 Intermediate Similarity NPC475580
0.82 Intermediate Similarity NPC30506
0.8191 Intermediate Similarity NPC151764
0.8191 Intermediate Similarity NPC312304
0.8182 Intermediate Similarity NPC7686
0.8182 Intermediate Similarity NPC91461
0.8182 Intermediate Similarity NPC40258
0.8182 Intermediate Similarity NPC110764
0.8182 Intermediate Similarity NPC12221
0.8173 Intermediate Similarity NPC260323
0.8173 Intermediate Similarity NPC176279
0.8163 Intermediate Similarity NPC260775
0.8163 Intermediate Similarity NPC171843
0.8163 Intermediate Similarity NPC131587
0.8163 Intermediate Similarity NPC245561
0.8163 Intermediate Similarity NPC125732
0.8155 Intermediate Similarity NPC58865
0.8155 Intermediate Similarity NPC228343
0.8155 Intermediate Similarity NPC254833
0.8137 Intermediate Similarity NPC228737
0.8137 Intermediate Similarity NPC151477
0.8132 Intermediate Similarity NPC474354
0.8119 Intermediate Similarity NPC303141
0.8119 Intermediate Similarity NPC154899
0.8119 Intermediate Similarity NPC233396
0.8113 Intermediate Similarity NPC195922
0.81 Intermediate Similarity NPC24404
0.81 Intermediate Similarity NPC178902
0.81 Intermediate Similarity NPC302219
0.81 Intermediate Similarity NPC222522
0.81 Intermediate Similarity NPC94351
0.81 Intermediate Similarity NPC470202
0.81 Intermediate Similarity NPC71002
0.81 Intermediate Similarity NPC168303
0.81 Intermediate Similarity NPC313030
0.81 Intermediate Similarity NPC53051
0.81 Intermediate Similarity NPC242342
0.81 Intermediate Similarity NPC85479
0.81 Intermediate Similarity NPC106396
0.81 Intermediate Similarity NPC235762
0.81 Intermediate Similarity NPC108497
0.81 Intermediate Similarity NPC146798
0.81 Intermediate Similarity NPC135784
0.81 Intermediate Similarity NPC471228
0.81 Intermediate Similarity NPC249828
0.8081 Intermediate Similarity NPC130756
0.8081 Intermediate Similarity NPC253746
0.8081 Intermediate Similarity NPC223393
0.8081 Intermediate Similarity NPC10588
0.8081 Intermediate Similarity NPC166761
0.8081 Intermediate Similarity NPC52472
0.8081 Intermediate Similarity NPC248573
0.8081 Intermediate Similarity NPC161571

  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 NPC155908 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
0.9773 High Similarity NPD1432 Clinical (unspecified phase)
0.9186 High Similarity NPD111 Approved
0.9022 High Similarity NPD1809 Phase 2
0.8936 High Similarity NPD3020 Approved
0.8842 High Similarity NPD289 Clinical (unspecified phase)
0.8817 High Similarity NPD2859 Approved
0.8817 High Similarity NPD2860 Approved
0.8723 High Similarity NPD288 Approved
0.871 High Similarity NPD2934 Approved
0.871 High Similarity NPD2933 Approved
0.8617 High Similarity NPD844 Approved
0.8602 High Similarity NPD845 Approved
0.8367 Intermediate Similarity NPD846 Approved
0.8367 Intermediate Similarity NPD940 Approved
0.8155 Intermediate Similarity NPD3021 Approved
0.8155 Intermediate Similarity NPD3022 Approved
0.8081 Intermediate Similarity NPD1242 Phase 1
0.8039 Intermediate Similarity NPD1445 Approved
0.8039 Intermediate Similarity NPD1444 Approved
0.802 Intermediate Similarity NPD9610 Approved
0.802 Intermediate Similarity NPD9608 Approved
0.7907 Intermediate Similarity NPD9087 Approved
0.785 Intermediate Similarity NPD2228 Approved
0.785 Intermediate Similarity NPD2229 Approved
0.785 Intermediate Similarity NPD2234 Approved
0.783 Intermediate Similarity NPD6124 Clinical (unspecified phase)
0.7818 Intermediate Similarity NPD3091 Approved
0.781 Intermediate Similarity NPD1792 Phase 2
0.7778 Intermediate Similarity NPD1793 Approved
0.7778 Intermediate Similarity NPD1791 Approved
0.7745 Intermediate Similarity NPD9500 Approved
0.7685 Intermediate Similarity NPD7159 Clinical (unspecified phase)
0.7679 Intermediate Similarity NPD1751 Approved
0.7679 Intermediate Similarity NPD4059 Approved
0.7679 Intermediate Similarity NPD4589 Approved
0.7679 Intermediate Similarity NPD2932 Approved
0.7679 Intermediate Similarity NPD3019 Approved
0.7664 Intermediate Similarity NPD228 Approved
0.7642 Intermediate Similarity NPD4750 Phase 3
0.7619 Intermediate Similarity NPD2342 Discontinued
0.7556 Intermediate Similarity NPD9088 Approved
0.7549 Intermediate Similarity NPD3028 Approved
0.7545 Intermediate Similarity NPD7157 Approved
0.7544 Intermediate Similarity NPD3092 Approved
0.7477 Intermediate Similarity NPD9380 Clinical (unspecified phase)
0.7455 Intermediate Similarity NPD475 Phase 2
0.7444 Intermediate Similarity NPD9294 Approved
0.7434 Intermediate Similarity NPD4093 Discontinued
0.7431 Intermediate Similarity NPD9379 Approved
0.7431 Intermediate Similarity NPD9377 Approved
0.7431 Intermediate Similarity NPD7635 Approved
0.7387 Intermediate Similarity NPD255 Approved
0.7387 Intermediate Similarity NPD256 Approved
0.7383 Intermediate Similarity NPD2684 Approved
0.7368 Intermediate Similarity NPD3095 Discontinued
0.7353 Intermediate Similarity NPD9273 Approved
0.7345 Intermediate Similarity NPD5303 Approved
0.7345 Intermediate Similarity NPD5304 Approved
0.7288 Intermediate Similarity NPD3094 Phase 2
0.7281 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.7281 Intermediate Similarity NPD4235 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD5350 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD5351 Clinical (unspecified phase)
0.7234 Intermediate Similarity NPD9089 Approved
0.7232 Intermediate Similarity NPD6671 Approved
0.7227 Intermediate Similarity NPD2194 Approved
0.7227 Intermediate Similarity NPD2195 Approved
0.7217 Intermediate Similarity NPD2286 Discontinued
0.7196 Intermediate Similarity NPD968 Approved
0.7167 Intermediate Similarity NPD5736 Approved
0.7167 Intermediate Similarity NPD3637 Approved
0.7167 Intermediate Similarity NPD3635 Approved
0.7167 Intermediate Similarity NPD3636 Approved
0.7155 Intermediate Similarity NPD3143 Discontinued
0.7155 Intermediate Similarity NPD2688 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD9618 Approved
0.7143 Intermediate Similarity NPD1476 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD9614 Approved
0.713 Intermediate Similarity NPD1357 Approved
0.713 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.7128 Intermediate Similarity NPD9093 Approved
0.7119 Intermediate Similarity NPD1755 Approved
0.7119 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7117 Intermediate Similarity NPD821 Approved
0.7117 Intermediate Similarity NPD7843 Approved
0.7107 Intermediate Similarity NPD2605 Approved
0.7107 Intermediate Similarity NPD2606 Approved
0.7105 Intermediate Similarity NPD16 Approved
0.7105 Intermediate Similarity NPD856 Approved
0.7105 Intermediate Similarity NPD318 Approved
0.7105 Intermediate Similarity NPD317 Approved
0.7094 Intermediate Similarity NPD1610 Phase 2
0.7091 Intermediate Similarity NPD9280 Clinical (unspecified phase)
0.7071 Intermediate Similarity NPD9295 Approved
0.7069 Intermediate Similarity NPD2667 Approved
0.7069 Intermediate Similarity NPD5238 Clinical (unspecified phase)
0.7069 Intermediate Similarity NPD2668 Approved
0.7069 Intermediate Similarity NPD4626 Approved
0.7054 Intermediate Similarity NPD5283 Phase 1
0.7049 Intermediate Similarity NPD5155 Approved
0.7049 Intermediate Similarity NPD5156 Approved
0.7048 Intermediate Similarity NPD1616 Discontinued
0.7043 Intermediate Similarity NPD7330 Discontinued
0.7043 Intermediate Similarity NPD2226 Clinical (unspecified phase)
0.7034 Intermediate Similarity NPD3070 Discontinued
0.7018 Intermediate Similarity NPD9568 Approved
0.701 Intermediate Similarity NPD9073 Approved
0.7009 Intermediate Similarity NPD3026 Approved
0.7009 Intermediate Similarity NPD3023 Approved
0.7 Intermediate Similarity NPD4339 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD5451 Approved
0.6983 Remote Similarity NPD3025 Approved
0.6983 Remote Similarity NPD3024 Approved
0.6972 Remote Similarity NPD290 Approved
0.6967 Remote Similarity NPD3594 Approved
0.6967 Remote Similarity NPD3595 Approved
0.6957 Remote Similarity NPD9616 Approved
0.6957 Remote Similarity NPD9613 Approved
0.6957 Remote Similarity NPD9615 Approved
0.6942 Remote Similarity NPD4624 Approved
0.6935 Remote Similarity NPD6663 Approved
0.6923 Remote Similarity NPD9384 Approved
0.6923 Remote Similarity NPD9381 Approved
0.6916 Remote Similarity NPD5700 Clinical (unspecified phase)
0.6897 Remote Similarity NPD1548 Phase 1
0.6897 Remote Similarity NPD9545 Approved
0.6897 Remote Similarity NPD316 Approved
0.6881 Remote Similarity NPD3134 Approved
0.687 Remote Similarity NPD7636 Approved
0.687 Remote Similarity NPD7325 Clinical (unspecified phase)
0.687 Remote Similarity NPD405 Clinical (unspecified phase)
0.6864 Remote Similarity NPD3421 Phase 3
0.686 Remote Similarity NPD4103 Phase 2
0.686 Remote Similarity NPD4104 Clinical (unspecified phase)
0.686 Remote Similarity NPD1164 Approved
0.6852 Remote Similarity NPD9244 Approved
0.6842 Remote Similarity NPD497 Approved
0.6833 Remote Similarity NPD9622 Approved
0.6833 Remote Similarity NPD6582 Phase 2
0.6833 Remote Similarity NPD6583 Phase 3
0.6833 Remote Similarity NPD4659 Approved
0.6829 Remote Similarity NPD4908 Phase 1
0.6822 Remote Similarity NPD4818 Approved
0.6822 Remote Similarity NPD4817 Approved
0.6818 Remote Similarity NPD1358 Approved
0.6814 Remote Similarity NPD5535 Approved
0.6807 Remote Similarity NPD1201 Approved
0.6807 Remote Similarity NPD422 Phase 1
0.6803 Remote Similarity NPD257 Approved
0.6803 Remote Similarity NPD6584 Phase 3
0.6803 Remote Similarity NPD258 Approved
0.68 Remote Similarity NPD9094 Approved
0.6783 Remote Similarity NPD709 Approved
0.6777 Remote Similarity NPD6696 Suspended
0.6777 Remote Similarity NPD1283 Approved
0.6777 Remote Similarity NPD9634 Clinical (unspecified phase)
0.6774 Remote Similarity NPD7095 Approved
0.6757 Remote Similarity NPD74 Approved
0.6757 Remote Similarity NPD9266 Approved
0.6754 Remote Similarity NPD495 Approved
0.6754 Remote Similarity NPD496 Approved
0.6754 Remote Similarity NPD498 Approved
0.675 Remote Similarity NPD2233 Approved
0.675 Remote Similarity NPD2232 Approved
0.675 Remote Similarity NPD2230 Approved
0.675 Remote Similarity NPD2562 Approved
0.675 Remote Similarity NPD2561 Approved
0.6748 Remote Similarity NPD2861 Phase 2
0.6748 Remote Similarity NPD4212 Discontinued
0.6748 Remote Similarity NPD4208 Discontinued
0.6746 Remote Similarity NPD3619 Clinical (unspecified phase)
0.6746 Remote Similarity NPD3620 Phase 2
0.6731 Remote Similarity NPD9296 Approved
0.6724 Remote Similarity NPD9493 Approved
0.6723 Remote Similarity NPD3847 Discontinued
0.6721 Remote Similarity NPD1129 Approved
0.6721 Remote Similarity NPD1134 Approved
0.6721 Remote Similarity NPD3055 Approved
0.6721 Remote Similarity NPD1133 Approved
0.6721 Remote Similarity NPD1135 Approved
0.6721 Remote Similarity NPD987 Approved
0.6721 Remote Similarity NPD1131 Approved
0.6721 Remote Similarity NPD3053 Approved
0.672 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6699 Remote Similarity NPD159 Clinical (unspecified phase)
0.6699 Remote Similarity NPD1088 Approved
0.6699 Remote Similarity NPD752 Approved
0.6698 Remote Similarity NPD9609 Approved
0.6698 Remote Similarity NPD9612 Approved
0.6698 Remote Similarity NPD9611 Approved
0.6695 Remote Similarity NPD1651 Approved
0.6695 Remote Similarity NPD5691 Approved
0.6694 Remote Similarity NPD5327 Phase 3
0.6694 Remote Similarity NPD4207 Discontinued
0.6694 Remote Similarity NPD1669 Approved
0.6694 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6694 Remote Similarity NPD4749 Approved
0.6667 Remote Similarity NPD9267 Approved
0.6667 Remote Similarity NPD9621 Approved
0.6667 Remote Similarity NPD9264 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