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: NPC151764

*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
NPT2945 Individual Protein Phospholipase A2 group 1B Sus scrofa K app = 1100.0 min-1 PMID[452843]
NPT137 Cell Line L1210 Mus musculus log(1/ID50) = 0.1 n.a. PMID[452845]
NPT137 Cell Line L1210 Mus musculus log(1/ID50) = 3.44 n.a. PMID[452845]
NPT137 Cell Line L1210 Mus musculus Activity < 15.0 % PMID[452845]
NPT783 Cell Line MIA PaCa-2 Homo sapiens IC50 = 56830.0 nM PMID[452847]
NPT783 Cell Line MIA PaCa-2 Homo sapiens IC50 = 73339.0 nM PMID[452847]
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 108.0 nM PMID[452848]
NPT1147 Individual Protein Carbonic anhydrase 15 Mus musculus Ki = 434000.0 nM PMID[452848]
NPT1061 Individual Protein Carbonic anhydrase XIII Mus musculus Ki = 45000.0 nM PMID[452849]
NPT1063 Individual Protein Carbonic anhydrase VI Homo sapiens Ki = 13700.0 nM PMID[452849]
NPT1144 Individual Protein Carbonic anhydrase VB Homo sapiens Ki = 557000.0 nM PMID[452849]
NPT1143 Individual Protein Carbonic anhydrase VA Homo sapiens Ki = 520000.0 nM PMID[452849]
NPT1062 Individual Protein Carbonic anhydrase IV Homo sapiens Ki = 634000.0 nM PMID[452849]
NPT1146 Individual Protein Carbonic anhydrase III Homo sapiens Ki = 6700.0 nM PMID[452849]
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 108.0 nM PMID[452849]
NPT35 Others n.a. Log PNalk = -2.29 n.a. PMID[452844]
NPT27 Others Unspecified Papp = 17.04 10^-6 cm/s PMID[452846]
NPT27 Others Unspecified Papp = 22.26 10^-6 cm/s PMID[452846]
NPT27 Others Unspecified LogP app = -4.65 n.a. PMID[452846]
NPT35 Others n.a. LogP = 1.6 n.a. PMID[452846]
NPT27 Others Unspecified LogP app = -4.77 n.a. PMID[452846]
NPT27 Others Unspecified R% = 10.0 % PMID[452846]
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 131000.0 nM PMID[452848]
NPT954 Individual Protein Carbonic anhydrase XIV Homo sapiens Ki = 29100.0 nM PMID[452849]
NPT949 Individual Protein Carbonic anhydrase XII Homo sapiens Ki = 9200.0 nM PMID[452849]
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Ki = 56000.0 nM PMID[452849]
NPT955 Individual Protein Carbonic anhydrase VII Homo sapiens Ki = 777000.0 nM PMID[452849]
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 131000.0 nM PMID[452849]
NPT2 Others Unspecified Ratio Ki = 0.14 n.a. PMID[452850]
NPT2 Others Unspecified Ratio Ki >= 142.8 n.a. PMID[452850]
NPT2 Others Unspecified Ki = 700.0 nM PMID[452850]
NPT2 Others Unspecified Potency n.a. 1.4 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 NPC151764 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
0.8851 High Similarity NPC265146
0.8851 High Similarity NPC124436
0.875 High Similarity NPC175313
0.875 High Similarity NPC248817
0.8652 High Similarity NPC197783
0.8556 High Similarity NPC184169
0.8556 High Similarity NPC23167
0.8462 Intermediate Similarity NPC104216
0.8462 Intermediate Similarity NPC25493
0.8462 Intermediate Similarity NPC113460
0.837 Intermediate Similarity NPC98772
0.837 Intermediate Similarity NPC123273
0.837 Intermediate Similarity NPC242240
0.837 Intermediate Similarity NPC258219
0.837 Intermediate Similarity NPC318325
0.837 Intermediate Similarity NPC280347
0.837 Intermediate Similarity NPC177420
0.8333 Intermediate Similarity NPC107619
0.8333 Intermediate Similarity NPC286904
0.8333 Intermediate Similarity NPC150837
0.828 Intermediate Similarity NPC300478
0.828 Intermediate Similarity NPC55561
0.828 Intermediate Similarity NPC300017
0.8247 Intermediate Similarity NPC125732
0.8242 Intermediate Similarity NPC155393
0.8191 Intermediate Similarity NPC45040
0.8191 Intermediate Similarity NPC270547
0.8191 Intermediate Similarity NPC204210
0.8191 Intermediate Similarity NPC304541
0.8191 Intermediate Similarity NPC155908
0.8163 Intermediate Similarity NPC155847
0.8163 Intermediate Similarity NPC289381
0.8163 Intermediate Similarity NPC29601
0.8152 Intermediate Similarity NPC407
0.8152 Intermediate Similarity NPC307235
0.8105 Intermediate Similarity NPC181709
0.8105 Intermediate Similarity NPC138117
0.8105 Intermediate Similarity NPC325292
0.8065 Intermediate Similarity NPC27974
0.8043 Intermediate Similarity NPC211237
0.8021 Intermediate Similarity NPC151715
0.8021 Intermediate Similarity NPC27323
0.8021 Intermediate Similarity NPC81010
0.8021 Intermediate Similarity NPC32977
0.8021 Intermediate Similarity NPC128062
0.8021 Intermediate Similarity NPC316301
0.8 Intermediate Similarity NPC178902
0.8 Intermediate Similarity NPC100980
0.7979 Intermediate Similarity NPC70436
0.7959 Intermediate Similarity NPC315921
0.7938 Intermediate Similarity NPC107522
0.7938 Intermediate Similarity NPC8392
0.7938 Intermediate Similarity NPC286006
0.7938 Intermediate Similarity NPC274678
0.7938 Intermediate Similarity NPC26244
0.7938 Intermediate Similarity NPC313650
0.7895 Intermediate Similarity NPC47950
0.7895 Intermediate Similarity NPC192
0.7895 Intermediate Similarity NPC312304
0.7872 Intermediate Similarity NPC19680
0.7857 Intermediate Similarity NPC132271
0.7857 Intermediate Similarity NPC292730
0.7857 Intermediate Similarity NPC202986
0.7857 Intermediate Similarity NPC216520
0.7857 Intermediate Similarity NPC82664
0.7857 Intermediate Similarity NPC473388
0.7812 Intermediate Similarity NPC231150
0.7812 Intermediate Similarity NPC306074
0.7778 Intermediate Similarity NPC77492
0.7778 Intermediate Similarity NPC201967
0.7778 Intermediate Similarity NPC225464
0.7778 Intermediate Similarity NPC32674
0.7778 Intermediate Similarity NPC109955
0.7778 Intermediate Similarity NPC260000
0.7767 Intermediate Similarity NPC231705
0.7732 Intermediate Similarity NPC271440
0.7732 Intermediate Similarity NPC147284
0.7732 Intermediate Similarity NPC210497
0.7732 Intermediate Similarity NPC29373
0.7732 Intermediate Similarity NPC306884
0.7732 Intermediate Similarity NPC162314
0.7732 Intermediate Similarity NPC55903
0.7732 Intermediate Similarity NPC94139
0.7732 Intermediate Similarity NPC3358
0.77 Intermediate Similarity NPC132078
0.77 Intermediate Similarity NPC80027
0.77 Intermediate Similarity NPC78119
0.77 Intermediate Similarity NPC122005
0.77 Intermediate Similarity NPC51333
0.77 Intermediate Similarity NPC245561
0.77 Intermediate Similarity NPC280869
0.77 Intermediate Similarity NPC275104
0.77 Intermediate Similarity NPC216468
0.77 Intermediate Similarity NPC131587
0.77 Intermediate Similarity NPC252821
0.77 Intermediate Similarity NPC92730
0.77 Intermediate Similarity NPC128723
0.77 Intermediate Similarity NPC130193
0.77 Intermediate Similarity NPC171843
0.7692 Intermediate Similarity NPC142297
0.7653 Intermediate Similarity NPC76938
0.7653 Intermediate Similarity NPC152415
0.7653 Intermediate Similarity NPC245187
0.7647 Intermediate Similarity NPC68055
0.764 Intermediate Similarity NPC65517
0.7624 Intermediate Similarity NPC161571
0.7624 Intermediate Similarity NPC213730
0.7624 Intermediate Similarity NPC223393
0.7624 Intermediate Similarity NPC253746
0.7624 Intermediate Similarity NPC52472
0.7624 Intermediate Similarity NPC248573
0.7624 Intermediate Similarity NPC225506
0.7624 Intermediate Similarity NPC275053
0.7619 Intermediate Similarity NPC96224
0.7619 Intermediate Similarity NPC24101
0.7619 Intermediate Similarity NPC153690
0.7576 Intermediate Similarity NPC257182
0.7576 Intermediate Similarity NPC32714
0.7576 Intermediate Similarity NPC144682
0.7576 Intermediate Similarity NPC246679
0.7551 Intermediate Similarity NPC295295
0.7549 Intermediate Similarity NPC471578
0.7549 Intermediate Similarity NPC91461
0.7549 Intermediate Similarity NPC7686
0.7549 Intermediate Similarity NPC101025
0.7549 Intermediate Similarity NPC472585
0.7549 Intermediate Similarity NPC110764
0.7549 Intermediate Similarity NPC40258
0.7547 Intermediate Similarity NPC290566
0.7547 Intermediate Similarity NPC258056
0.7547 Intermediate Similarity NPC71266
0.7547 Intermediate Similarity NPC145638
0.75 Intermediate Similarity NPC283711
0.75 Intermediate Similarity NPC259512
0.75 Intermediate Similarity NPC312132
0.7477 Intermediate Similarity NPC474149
0.7476 Intermediate Similarity NPC168829
0.7476 Intermediate Similarity NPC470202
0.7476 Intermediate Similarity NPC135784
0.7476 Intermediate Similarity NPC196479
0.7476 Intermediate Similarity NPC304638
0.7476 Intermediate Similarity NPC477802
0.7476 Intermediate Similarity NPC68269
0.7476 Intermediate Similarity NPC477801
0.7476 Intermediate Similarity NPC62351
0.7475 Intermediate Similarity NPC289769
0.7451 Intermediate Similarity NPC211885
0.7426 Intermediate Similarity NPC88420
0.7426 Intermediate Similarity NPC474073
0.7426 Intermediate Similarity NPC152097
0.7426 Intermediate Similarity NPC475078
0.7426 Intermediate Similarity NPC6597
0.7426 Intermediate Similarity NPC140619
0.7426 Intermediate Similarity NPC79241
0.7426 Intermediate Similarity NPC156313
0.7426 Intermediate Similarity NPC291789
0.7423 Intermediate Similarity NPC8002
0.7423 Intermediate Similarity NPC177844
0.7423 Intermediate Similarity NPC259134
0.7423 Intermediate Similarity NPC99886
0.7419 Intermediate Similarity NPC146703
0.7407 Intermediate Similarity NPC280382
0.7404 Intermediate Similarity NPC30506
0.7404 Intermediate Similarity NPC12278
0.7404 Intermediate Similarity NPC119860
0.7404 Intermediate Similarity NPC52087
0.7404 Intermediate Similarity NPC288411
0.7404 Intermediate Similarity NPC261573
0.7404 Intermediate Similarity NPC254965
0.7404 Intermediate Similarity NPC120719
0.7404 Intermediate Similarity NPC327811
0.7404 Intermediate Similarity NPC8931
0.7404 Intermediate Similarity NPC79672
0.7404 Intermediate Similarity NPC12987
0.7404 Intermediate Similarity NPC120693
0.7404 Intermediate Similarity NPC471511
0.7404 Intermediate Similarity NPC474603
0.74 Intermediate Similarity NPC222146
0.7391 Intermediate Similarity NPC204932
0.7356 Intermediate Similarity NPC215445
0.7353 Intermediate Similarity NPC299762
0.7353 Intermediate Similarity NPC260775
0.7353 Intermediate Similarity NPC33675
0.7353 Intermediate Similarity NPC100870
0.7347 Intermediate Similarity NPC71853
0.7339 Intermediate Similarity NPC146422
0.7333 Intermediate Similarity NPC474839
0.7333 Intermediate Similarity NPC127676
0.7333 Intermediate Similarity NPC292452
0.7333 Intermediate Similarity NPC66655
0.7333 Intermediate Similarity NPC13495
0.7333 Intermediate Similarity NPC233396
0.7333 Intermediate Similarity NPC303141
0.7333 Intermediate Similarity NPC138942
0.7333 Intermediate Similarity NPC154899
0.7333 Intermediate Similarity NPC219913
0.7333 Intermediate Similarity NPC239291
0.7312 Intermediate Similarity NPC270094
0.7308 Intermediate Similarity NPC305205
0.7282 Intermediate Similarity NPC130103

  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 NPC151764 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
0.8851 High Similarity NPD111 Approved
0.8021 Intermediate Similarity NPD2934 Approved
0.8021 Intermediate Similarity NPD2933 Approved
0.8021 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD9087 Approved
0.7959 Intermediate Similarity NPD9273 Approved
0.7938 Intermediate Similarity NPD2859 Approved
0.7938 Intermediate Similarity NPD2860 Approved
0.7921 Intermediate Similarity NPD9608 Approved
0.7921 Intermediate Similarity NPD9610 Approved
0.77 Intermediate Similarity NPD3020 Approved
0.764 Intermediate Similarity NPD9088 Approved
0.7624 Intermediate Similarity NPD1242 Phase 1
0.7589 Intermediate Similarity NPD2286 Discontinued
0.7576 Intermediate Similarity NPD1809 Phase 2
0.7576 Intermediate Similarity NPD844 Approved
0.7551 Intermediate Similarity NPD845 Approved
0.7549 Intermediate Similarity NPD846 Approved
0.7549 Intermediate Similarity NPD940 Approved
0.7547 Intermediate Similarity NPD9380 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD288 Approved
0.7477 Intermediate Similarity NPD9280 Clinical (unspecified phase)
0.7429 Intermediate Similarity NPD1445 Approved
0.7429 Intermediate Similarity NPD1444 Approved
0.7339 Intermediate Similarity NPD9377 Approved
0.7339 Intermediate Similarity NPD9379 Approved
0.7333 Intermediate Similarity NPD9294 Approved
0.7312 Intermediate Similarity NPD9089 Approved
0.7282 Intermediate Similarity NPD289 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD2234 Approved
0.7273 Intermediate Similarity NPD2228 Approved
0.7273 Intermediate Similarity NPD2229 Approved
0.7241 Intermediate Similarity NPD2337 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD1792 Phase 2
0.7217 Intermediate Similarity NPD3847 Discontinued
0.7204 Intermediate Similarity NPD9093 Approved
0.7196 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD255 Approved
0.7143 Intermediate Similarity NPD256 Approved
0.7105 Intermediate Similarity NPD1182 Approved
0.7083 Intermediate Similarity NPD9073 Approved
0.708 Intermediate Similarity NPD9568 Approved
0.7064 Intermediate Similarity NPD3022 Approved
0.7064 Intermediate Similarity NPD3021 Approved
0.7027 Intermediate Similarity NPD821 Approved
0.7018 Intermediate Similarity NPD856 Approved
0.7018 Intermediate Similarity NPD317 Approved
0.7018 Intermediate Similarity NPD318 Approved
0.7018 Intermediate Similarity NPD16 Approved
0.6981 Remote Similarity NPD9500 Approved
0.6957 Remote Similarity NPD5303 Approved
0.6957 Remote Similarity NPD5304 Approved
0.6952 Remote Similarity NPD3028 Approved
0.6944 Remote Similarity NPD968 Approved
0.6937 Remote Similarity NPD228 Approved
0.6903 Remote Similarity NPD9614 Approved
0.6903 Remote Similarity NPD475 Phase 2
0.6903 Remote Similarity NPD1793 Approved
0.6903 Remote Similarity NPD9618 Approved
0.6903 Remote Similarity NPD1791 Approved
0.6897 Remote Similarity NPD4093 Discontinued
0.6869 Remote Similarity NPD9094 Approved
0.6838 Remote Similarity NPD9384 Approved
0.6838 Remote Similarity NPD5238 Clinical (unspecified phase)
0.6838 Remote Similarity NPD9381 Approved
0.6838 Remote Similarity NPD1751 Approved
0.6818 Remote Similarity NPD74 Approved
0.6818 Remote Similarity NPD9266 Approved
0.6807 Remote Similarity NPD1840 Phase 2
0.68 Remote Similarity NPD9295 Approved
0.678 Remote Similarity NPD3421 Phase 3
0.6765 Remote Similarity NPD159 Clinical (unspecified phase)
0.6748 Remote Similarity NPD682 Discontinued
0.6727 Remote Similarity NPD2342 Discontinued
0.6727 Remote Similarity NPD9267 Approved
0.6727 Remote Similarity NPD9264 Approved
0.6727 Remote Similarity NPD9263 Approved
0.6724 Remote Similarity NPD9616 Approved
0.6724 Remote Similarity NPD9615 Approved
0.6724 Remote Similarity NPD9613 Approved
0.6667 Remote Similarity NPD1759 Phase 1
0.6667 Remote Similarity NPD2226 Clinical (unspecified phase)
0.6667 Remote Similarity NPD2562 Approved
0.6667 Remote Similarity NPD2684 Approved
0.6667 Remote Similarity NPD2561 Approved
0.6667 Remote Similarity NPD316 Approved
0.6637 Remote Similarity NPD6124 Clinical (unspecified phase)
0.6612 Remote Similarity NPD6583 Phase 3
0.6612 Remote Similarity NPD4659 Approved
0.6612 Remote Similarity NPD9622 Approved
0.6612 Remote Similarity NPD6582 Phase 2
0.661 Remote Similarity NPD4235 Clinical (unspecified phase)
0.6607 Remote Similarity NPD4750 Phase 3
0.6606 Remote Similarity NPD9244 Approved
0.6604 Remote Similarity NPD9612 Approved
0.6604 Remote Similarity NPD9611 Approved
0.6604 Remote Similarity NPD9609 Approved
0.6581 Remote Similarity NPD1758 Phase 1
0.6577 Remote Similarity NPD290 Approved
0.6557 Remote Similarity NPD5311 Approved
0.6557 Remote Similarity NPD9634 Clinical (unspecified phase)
0.6557 Remote Similarity NPD5310 Approved
0.6555 Remote Similarity NPD2667 Approved
0.6555 Remote Similarity NPD2668 Approved
0.6525 Remote Similarity NPD1548 Phase 1
0.6525 Remote Similarity NPD9545 Approved
0.6525 Remote Similarity NPD3091 Approved
0.6522 Remote Similarity NPD7159 Clinical (unspecified phase)
0.6504 Remote Similarity NPD4103 Phase 2
0.6504 Remote Similarity NPD1131 Approved
0.6504 Remote Similarity NPD3053 Approved
0.6504 Remote Similarity NPD1134 Approved
0.6504 Remote Similarity NPD1129 Approved
0.6504 Remote Similarity NPD1133 Approved
0.6504 Remote Similarity NPD3055 Approved
0.6504 Remote Similarity NPD4104 Clinical (unspecified phase)
0.6504 Remote Similarity NPD1135 Approved
0.65 Remote Similarity NPD1981 Approved
0.65 Remote Similarity NPD1983 Approved
0.65 Remote Similarity NPD2688 Clinical (unspecified phase)
0.65 Remote Similarity NPD1671 Clinical (unspecified phase)
0.65 Remote Similarity NPD3143 Discontinued
0.65 Remote Similarity NPD1980 Approved
0.6495 Remote Similarity NPD9250 Approved
0.6486 Remote Similarity NPD3134 Approved
0.6477 Remote Similarity NPD173 Clinical (unspecified phase)
0.6476 Remote Similarity NPD9296 Approved
0.6466 Remote Similarity NPD1476 Clinical (unspecified phase)
0.6452 Remote Similarity NPD7451 Discontinued
0.6452 Remote Similarity NPD9619 Approved
0.6452 Remote Similarity NPD9620 Approved
0.6452 Remote Similarity NPD2194 Approved
0.6452 Remote Similarity NPD2195 Approved
0.6452 Remote Similarity NPD258 Approved
0.6452 Remote Similarity NPD257 Approved
0.6452 Remote Similarity NPD6584 Phase 3
0.6452 Remote Similarity NPD9621 Approved
0.6449 Remote Similarity NPD9710 Approved
0.6449 Remote Similarity NPD9711 Approved
0.6446 Remote Similarity NPD5351 Clinical (unspecified phase)
0.6446 Remote Similarity NPD5350 Clinical (unspecified phase)
0.6435 Remote Similarity NPD7635 Approved
0.6435 Remote Similarity NPD7843 Approved
0.6429 Remote Similarity NPD1358 Approved
0.6422 Remote Similarity NPD854 Approved
0.6422 Remote Similarity NPD855 Approved
0.6422 Remote Similarity NPD4817 Approved
0.6422 Remote Similarity NPD4818 Approved
0.6417 Remote Similarity NPD2932 Approved
0.6417 Remote Similarity NPD3019 Approved
0.6417 Remote Similarity NPD4059 Approved
0.6417 Remote Similarity NPD4589 Approved
0.641 Remote Similarity NPD6671 Approved
0.6408 Remote Similarity NPD9256 Approved
0.6408 Remote Similarity NPD9258 Approved
0.64 Remote Similarity NPD9569 Approved
0.64 Remote Similarity NPD3637 Approved
0.64 Remote Similarity NPD3636 Approved
0.64 Remote Similarity NPD3635 Approved
0.6393 Remote Similarity NPD3070 Discontinued
0.6389 Remote Similarity NPD9712 Approved
0.6364 Remote Similarity NPD3682 Approved
0.6364 Remote Similarity NPD9261 Approved
0.6364 Remote Similarity NPD4229 Approved
0.6364 Remote Similarity NPD4658 Approved
0.6364 Remote Similarity NPD3683 Approved
0.6364 Remote Similarity NPD4231 Approved
0.6364 Remote Similarity NPD3680 Approved
0.6364 Remote Similarity NPD3681 Approved
0.6364 Remote Similarity NPD4656 Approved
0.6356 Remote Similarity NPD3596 Phase 2
0.6356 Remote Similarity NPD405 Clinical (unspecified phase)
0.6356 Remote Similarity NPD7325 Clinical (unspecified phase)
0.6356 Remote Similarity NPD9493 Approved
0.6349 Remote Similarity NPD2605 Approved
0.6349 Remote Similarity NPD2606 Approved
0.6349 Remote Similarity NPD3594 Approved
0.6349 Remote Similarity NPD3595 Approved
0.6341 Remote Similarity NPD1755 Approved
0.6341 Remote Similarity NPD3685 Discontinued
0.6341 Remote Similarity NPD3676 Clinical (unspecified phase)
0.6333 Remote Similarity NPD1357 Approved
0.633 Remote Similarity NPD9248 Phase 1
0.6325 Remote Similarity NPD9281 Approved
0.6316 Remote Similarity NPD5451 Approved
0.6311 Remote Similarity NPD3092 Approved
0.6311 Remote Similarity NPD422 Phase 1
0.6311 Remote Similarity NPD1535 Discovery
0.6311 Remote Similarity NPD1610 Phase 2
0.6306 Remote Similarity NPD315 Approved
0.6306 Remote Similarity NPD314 Approved
0.6306 Remote Similarity NPD310 Approved
0.6306 Remote Similarity NPD309 Approved
0.6306 Remote Similarity NPD10 Approved
0.6306 Remote Similarity NPD311 Approved
0.6299 Remote Similarity NPD3136 Phase 2
0.6299 Remote Similarity NPD5156 Approved
0.6299 Remote Similarity NPD5155 Approved
0.6296 Remote Similarity NPD9095 Approved
0.6296 Remote Similarity NPD9096 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