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: NPC186469

*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
NPT1778 Individual Protein Serotonin 2a (5-HT2a) receptor Rattus norvegicus Ki > 10000.0 nM PMID[557140]
NPT438 Individual Protein Serotonin 2c (5-HT2c) receptor Rattus norvegicus Ki > 10000.0 nM PMID[557140]
NPT1530 Protein Family Serotonin (5-HT) receptor Rattus norvegicus Kd = 3019.95 nM PMID[557139]
NPT976 Individual Protein Trace amine-associated receptor 1 Homo sapiens EC50 = 144.0 nM PMID[557141]
NPT976 Individual Protein Trace amine-associated receptor 1 Homo sapiens Emax = 95.0 % PMID[557141]

☑ 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 NPC186469 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
0.9406 High Similarity NPC42383
0.932 High Similarity NPC97811
0.9057 High Similarity NPC21890
0.8889 High Similarity NPC26524
0.8684 High Similarity NPC211992
0.8571 High Similarity NPC120075
0.8317 Intermediate Similarity NPC321956
0.8218 Intermediate Similarity NPC71853
0.8136 Intermediate Similarity NPC298486
0.8119 Intermediate Similarity NPC99886
0.8119 Intermediate Similarity NPC177844
0.8119 Intermediate Similarity NPC8002
0.8119 Intermediate Similarity NPC259134
0.8095 Intermediate Similarity NPC95755
0.8067 Intermediate Similarity NPC13020
0.8067 Intermediate Similarity NPC140359
0.8067 Intermediate Similarity NPC217277
0.8019 Intermediate Similarity NPC125732
0.7963 Intermediate Similarity NPC12870
0.7963 Intermediate Similarity NPC68055
0.7963 Intermediate Similarity NPC24327
0.7925 Intermediate Similarity NPC470161
0.7917 Intermediate Similarity NPC328267
0.7881 Intermediate Similarity NPC17388
0.7881 Intermediate Similarity NPC289330
0.7881 Intermediate Similarity NPC160120
0.7881 Intermediate Similarity NPC471308
0.7881 Intermediate Similarity NPC53596
0.787 Intermediate Similarity NPC84325
0.7851 Intermediate Similarity NPC105513
0.785 Intermediate Similarity NPC100870
0.7815 Intermediate Similarity NPC318357
0.781 Intermediate Similarity NPC471581
0.7797 Intermediate Similarity NPC43275
0.7787 Intermediate Similarity NPC141739
0.7787 Intermediate Similarity NPC136112
0.7768 Intermediate Similarity NPC146530
0.7768 Intermediate Similarity NPC309982
0.7731 Intermediate Similarity NPC321133
0.7719 Intermediate Similarity NPC166837
0.7706 Intermediate Similarity NPC300166
0.7699 Intermediate Similarity NPC290566
0.7699 Intermediate Similarity NPC145638
0.7686 Intermediate Similarity NPC471315
0.7686 Intermediate Similarity NPC471314
0.7679 Intermediate Similarity NPC233320
0.7661 Intermediate Similarity NPC291847
0.7658 Intermediate Similarity NPC227255
0.7636 Intermediate Similarity NPC298224
0.7619 Intermediate Similarity NPC329595
0.7619 Intermediate Similarity NPC326599
0.76 Intermediate Similarity NPC471306
0.76 Intermediate Similarity NPC471321
0.7593 Intermediate Similarity NPC175298
0.7589 Intermediate Similarity NPC326801
0.7589 Intermediate Similarity NPC30416
0.7583 Intermediate Similarity NPC263835
0.7568 Intermediate Similarity NPC241224
0.7568 Intermediate Similarity NPC38079
0.7568 Intermediate Similarity NPC38209
0.7568 Intermediate Similarity NPC108875
0.7568 Intermediate Similarity NPC292792
0.754 Intermediate Similarity NPC262641
0.7523 Intermediate Similarity NPC471576
0.7522 Intermediate Similarity NPC194034
0.75 Intermediate Similarity NPC473855
0.75 Intermediate Similarity NPC160692
0.75 Intermediate Similarity NPC320242
0.75 Intermediate Similarity NPC470393
0.75 Intermediate Similarity NPC475269
0.748 Intermediate Similarity NPC211218
0.7478 Intermediate Similarity NPC473809
0.7477 Intermediate Similarity NPC20142
0.7477 Intermediate Similarity NPC215351
0.7477 Intermediate Similarity NPC305205
0.7475 Intermediate Similarity NPC124576
0.7458 Intermediate Similarity NPC10286
0.7458 Intermediate Similarity NPC213
0.7456 Intermediate Similarity NPC241549
0.7455 Intermediate Similarity NPC289381
0.7455 Intermediate Similarity NPC29601
0.7455 Intermediate Similarity NPC13755
0.7455 Intermediate Similarity NPC155847
0.7434 Intermediate Similarity NPC113457
0.7434 Intermediate Similarity NPC1065
0.7431 Intermediate Similarity NPC226096
0.7431 Intermediate Similarity NPC303611
0.7431 Intermediate Similarity NPC108606
0.7431 Intermediate Similarity NPC164514
0.7431 Intermediate Similarity NPC290515
0.7419 Intermediate Similarity NPC95733
0.7419 Intermediate Similarity NPC272463
0.7419 Intermediate Similarity NPC62101
0.7414 Intermediate Similarity NPC275627
0.7414 Intermediate Similarity NPC195873
0.7404 Intermediate Similarity NPC307235
0.7404 Intermediate Similarity NPC407
0.7391 Intermediate Similarity NPC24777
0.7387 Intermediate Similarity NPC51633
0.7387 Intermediate Similarity NPC12714
0.7387 Intermediate Similarity NPC307425
0.7387 Intermediate Similarity NPC310905
0.7368 Intermediate Similarity NPC251306
0.736 Intermediate Similarity NPC29477
0.735 Intermediate Similarity NPC146422
0.735 Intermediate Similarity NPC199462
0.7345 Intermediate Similarity NPC238115
0.7333 Intermediate Similarity NPC137096
0.7328 Intermediate Similarity NPC106141
0.7323 Intermediate Similarity NPC283079
0.7321 Intermediate Similarity NPC178902
0.7321 Intermediate Similarity NPC192596
0.7321 Intermediate Similarity NPC179686
0.7311 Intermediate Similarity NPC303370
0.7308 Intermediate Similarity NPC155393
0.7304 Intermediate Similarity NPC75440
0.7302 Intermediate Similarity NPC301713
0.7297 Intermediate Similarity NPC107101
0.7288 Intermediate Similarity NPC35344
0.7288 Intermediate Similarity NPC141003
0.7282 Intermediate Similarity NPC23837
0.7273 Intermediate Similarity NPC253429
0.7273 Intermediate Similarity NPC313918
0.7266 Intermediate Similarity NPC135173
0.7265 Intermediate Similarity NPC470723
0.7257 Intermediate Similarity NPC109637
0.7257 Intermediate Similarity NPC283546
0.7257 Intermediate Similarity NPC474603
0.7257 Intermediate Similarity NPC12987
0.7257 Intermediate Similarity NPC2518
0.7244 Intermediate Similarity NPC172403
0.7244 Intermediate Similarity NPC153990
0.7241 Intermediate Similarity NPC234639
0.7241 Intermediate Similarity NPC474272
0.7241 Intermediate Similarity NPC149545
0.7232 Intermediate Similarity NPC327226
0.7227 Intermediate Similarity NPC470837
0.7212 Intermediate Similarity NPC286904
0.7203 Intermediate Similarity NPC98372
0.7203 Intermediate Similarity NPC280760
0.7193 Intermediate Similarity NPC139891
0.7193 Intermediate Similarity NPC8302
0.7193 Intermediate Similarity NPC288760
0.7193 Intermediate Similarity NPC128730
0.7179 Intermediate Similarity NPC475852
0.7179 Intermediate Similarity NPC25067
0.7179 Intermediate Similarity NPC231251
0.7179 Intermediate Similarity NPC88868
0.7179 Intermediate Similarity NPC2682
0.7179 Intermediate Similarity NPC303521
0.7179 Intermediate Similarity NPC137685
0.7167 Intermediate Similarity NPC283169
0.7167 Intermediate Similarity NPC185541
0.7167 Intermediate Similarity NPC808
0.7167 Intermediate Similarity NPC464
0.7165 Intermediate Similarity NPC218323
0.7155 Intermediate Similarity NPC291837
0.7155 Intermediate Similarity NPC201959
0.7154 Intermediate Similarity NPC97870
0.7154 Intermediate Similarity NPC307123
0.7154 Intermediate Similarity NPC93882
0.7154 Intermediate Similarity NPC247018
0.7154 Intermediate Similarity NPC130595
0.7143 Intermediate Similarity NPC231163
0.7143 Intermediate Similarity NPC59387
0.7143 Intermediate Similarity NPC318591
0.7143 Intermediate Similarity NPC53953
0.7143 Intermediate Similarity NPC90903
0.7132 Intermediate Similarity NPC160193
0.7131 Intermediate Similarity NPC85276
0.713 Intermediate Similarity NPC326447
0.713 Intermediate Similarity NPC176971
0.713 Intermediate Similarity NPC231705
0.713 Intermediate Similarity NPC306074
0.7119 Intermediate Similarity NPC257124
0.7119 Intermediate Similarity NPC156840
0.7119 Intermediate Similarity NPC173746
0.7119 Intermediate Similarity NPC233238
0.7119 Intermediate Similarity NPC8547
0.7119 Intermediate Similarity NPC23332
0.7117 Intermediate Similarity NPC107619
0.7111 Intermediate Similarity NPC323204
0.7111 Intermediate Similarity NPC66518
0.7111 Intermediate Similarity NPC204546
0.7109 Intermediate Similarity NPC251571
0.7107 Intermediate Similarity NPC106551
0.7107 Intermediate Similarity NPC312105
0.7107 Intermediate Similarity NPC85292
0.7107 Intermediate Similarity NPC150624
0.7107 Intermediate Similarity NPC54507
0.7107 Intermediate Similarity NPC188867
0.7107 Intermediate Similarity NPC281686
0.7107 Intermediate Similarity NPC229147
0.7105 Intermediate Similarity NPC304761
0.7105 Intermediate Similarity NPC130817
0.7105 Intermediate Similarity NPC147000
0.7105 Intermediate Similarity NPC226778
0.7105 Intermediate Similarity NPC150254
0.7099 Intermediate Similarity NPC285078
0.7099 Intermediate Similarity NPC313737

  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 NPC186469 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
0.934 High Similarity NPD595 Approved
0.934 High Similarity NPD593 Approved
0.8584 High Similarity NPD3049 Approved
0.8509 High Similarity NPD2556 Approved
0.8509 High Similarity NPD2554 Approved
0.8378 Intermediate Similarity NPD592 Approved
0.8378 Intermediate Similarity NPD594 Approved
0.8182 Intermediate Similarity NPD596 Approved
0.8182 Intermediate Similarity NPD600 Approved
0.8174 Intermediate Similarity NPD2486 Discontinued
0.8056 Intermediate Similarity NPD9610 Approved
0.8056 Intermediate Similarity NPD9608 Approved
0.7966 Intermediate Similarity NPD3294 Phase 2
0.7917 Intermediate Similarity NPD2429 Approved
0.7917 Intermediate Similarity NPD2428 Approved
0.7913 Intermediate Similarity NPD2557 Approved
0.7851 Intermediate Similarity NPD196 Phase 1
0.784 Intermediate Similarity NPD839 Approved
0.784 Intermediate Similarity NPD840 Approved
0.7833 Intermediate Similarity NPD2231 Phase 2
0.7833 Intermediate Similarity NPD2235 Phase 2
0.7787 Intermediate Similarity NPD1770 Clinical (unspecified phase)
0.7787 Intermediate Similarity NPD1794 Approved
0.7731 Intermediate Similarity NPD2667 Approved
0.7731 Intermediate Similarity NPD2668 Approved
0.7724 Intermediate Similarity NPD558 Phase 2
0.7699 Intermediate Similarity NPD9380 Clinical (unspecified phase)
0.7647 Intermediate Similarity NPD3445 Approved
0.7647 Intermediate Similarity NPD3444 Approved
0.7647 Intermediate Similarity NPD3443 Approved
0.7619 Intermediate Similarity NPD3056 Clinical (unspecified phase)
0.7581 Intermediate Similarity NPD3690 Phase 2
0.7581 Intermediate Similarity NPD3691 Phase 2
0.7559 Intermediate Similarity NPD554 Clinical (unspecified phase)
0.7559 Intermediate Similarity NPD2245 Discovery
0.7542 Intermediate Similarity NPD3596 Phase 2
0.7541 Intermediate Similarity NPD2232 Approved
0.7541 Intermediate Similarity NPD2233 Approved
0.7541 Intermediate Similarity NPD2230 Approved
0.754 Intermediate Similarity NPD1024 Discontinued
0.7522 Intermediate Similarity NPD290 Approved
0.7521 Intermediate Similarity NPD9614 Approved
0.7521 Intermediate Similarity NPD9618 Approved
0.7519 Intermediate Similarity NPD2989 Phase 2
0.7519 Intermediate Similarity NPD2986 Phase 2
0.75 Intermediate Similarity NPD821 Approved
0.75 Intermediate Similarity NPD1818 Approved
0.75 Intermediate Similarity NPD1819 Approved
0.75 Intermediate Similarity NPD1817 Approved
0.75 Intermediate Similarity NPD2594 Approved
0.75 Intermediate Similarity NPD2595 Approved
0.75 Intermediate Similarity NPD1820 Approved
0.748 Intermediate Similarity NPD3676 Clinical (unspecified phase)
0.748 Intermediate Similarity NPD1421 Approved
0.748 Intermediate Similarity NPD1420 Approved
0.748 Intermediate Similarity NPD1669 Approved
0.7458 Intermediate Similarity NPD709 Approved
0.7431 Intermediate Similarity NPD9609 Approved
0.7431 Intermediate Similarity NPD9612 Approved
0.7431 Intermediate Similarity NPD9611 Approved
0.7422 Intermediate Similarity NPD3531 Approved
0.7422 Intermediate Similarity NPD3530 Approved
0.7422 Intermediate Similarity NPD3162 Approved
0.7422 Intermediate Similarity NPD3163 Approved
0.7422 Intermediate Similarity NPD3532 Approved
0.7419 Intermediate Similarity NPD7258 Clinical (unspecified phase)
0.7417 Intermediate Similarity NPD6581 Approved
0.7417 Intermediate Similarity NPD6580 Approved
0.7391 Intermediate Similarity NPD550 Approved
0.7391 Intermediate Similarity NPD551 Approved
0.7388 Intermediate Similarity NPD3977 Clinical (unspecified phase)
0.7385 Intermediate Similarity NPD3054 Approved
0.7385 Intermediate Similarity NPD3052 Approved
0.7381 Intermediate Similarity NPD1712 Approved
0.7368 Intermediate Similarity NPD5374 Approved
0.7368 Intermediate Similarity NPD9624 Approved
0.7368 Intermediate Similarity NPD5373 Approved
0.7368 Intermediate Similarity NPD7045 Clinical (unspecified phase)
0.7364 Intermediate Similarity NPD3597 Clinical (unspecified phase)
0.7355 Intermediate Similarity NPD6830 Clinical (unspecified phase)
0.7355 Intermediate Similarity NPD6382 Discontinued
0.735 Intermediate Similarity NPD9377 Approved
0.735 Intermediate Similarity NPD9379 Approved
0.7344 Intermediate Similarity NPD1336 Approved
0.7333 Intermediate Similarity NPD9616 Approved
0.7333 Intermediate Similarity NPD16 Approved
0.7333 Intermediate Similarity NPD856 Approved
0.7333 Intermediate Similarity NPD318 Approved
0.7333 Intermediate Similarity NPD9613 Approved
0.7333 Intermediate Similarity NPD9615 Approved
0.7333 Intermediate Similarity NPD317 Approved
0.7323 Intermediate Similarity NPD2614 Approved
0.7304 Intermediate Similarity NPD2684 Approved
0.7302 Intermediate Similarity NPD7905 Discontinued
0.7287 Intermediate Similarity NPD4474 Approved
0.7287 Intermediate Similarity NPD7477 Discontinued
0.7287 Intermediate Similarity NPD4475 Approved
0.7273 Intermediate Similarity NPD2661 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD316 Approved
0.7266 Intermediate Similarity NPD5163 Phase 2
0.7266 Intermediate Similarity NPD3164 Approved
0.7266 Intermediate Similarity NPD3165 Approved
0.7266 Intermediate Similarity NPD3167 Approved
0.7266 Intermediate Similarity NPD3166 Approved
0.7265 Intermediate Similarity NPD1137 Approved
0.7265 Intermediate Similarity NPD1139 Approved
0.7252 Intermediate Similarity NPD1772 Clinical (unspecified phase)
0.7252 Intermediate Similarity NPD2653 Approved
0.7241 Intermediate Similarity NPD5451 Approved
0.7239 Intermediate Similarity NPD7153 Discontinued
0.7231 Intermediate Similarity NPD2203 Discontinued
0.7222 Intermediate Similarity NPD4098 Discontinued
0.7209 Intermediate Similarity NPD1039 Discontinued
0.7203 Intermediate Similarity NPD1138 Approved
0.7197 Intermediate Similarity NPD2200 Suspended
0.7193 Intermediate Similarity NPD9697 Approved
0.7188 Intermediate Similarity NPD5752 Clinical (unspecified phase)
0.7167 Intermediate Similarity NPD6387 Discontinued
0.7164 Intermediate Similarity NPD1035 Clinical (unspecified phase)
0.7154 Intermediate Similarity NPD1423 Approved
0.7154 Intermediate Similarity NPD2674 Phase 3
0.7143 Intermediate Similarity NPD2156 Approved
0.7143 Intermediate Similarity NPD7425 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD2155 Approved
0.7143 Intermediate Similarity NPD2922 Phase 1
0.7143 Intermediate Similarity NPD2154 Approved
0.7132 Intermediate Similarity NPD6179 Discontinued
0.7132 Intermediate Similarity NPD3179 Approved
0.7132 Intermediate Similarity NPD5746 Approved
0.7132 Intermediate Similarity NPD3180 Approved
0.713 Intermediate Similarity NPD1444 Approved
0.713 Intermediate Similarity NPD2551 Approved
0.713 Intermediate Similarity NPD1445 Approved
0.713 Intermediate Similarity NPD3134 Approved
0.713 Intermediate Similarity NPD968 Approved
0.713 Intermediate Similarity NPD2559 Approved
0.7119 Intermediate Similarity NPD228 Approved
0.7111 Intermediate Similarity NPD1372 Clinical (unspecified phase)
0.7107 Intermediate Similarity NPD9568 Approved
0.7105 Intermediate Similarity NPD314 Approved
0.7105 Intermediate Similarity NPD315 Approved
0.7105 Intermediate Similarity NPD10 Approved
0.7105 Intermediate Similarity NPD310 Approved
0.7105 Intermediate Similarity NPD311 Approved
0.7105 Intermediate Similarity NPD309 Approved
0.7101 Intermediate Similarity NPD7598 Phase 2
0.709 Intermediate Similarity NPD3175 Clinical (unspecified phase)
0.709 Intermediate Similarity NPD3156 Discontinued
0.7087 Intermediate Similarity NPD1135 Approved
0.7087 Intermediate Similarity NPD1131 Approved
0.7087 Intermediate Similarity NPD1133 Approved
0.7087 Intermediate Similarity NPD1134 Approved
0.7087 Intermediate Similarity NPD1129 Approved
0.708 Intermediate Similarity NPD5160 Discontinued
0.7077 Intermediate Similarity NPD5718 Phase 2
0.7069 Intermediate Similarity NPD1358 Approved
0.7068 Intermediate Similarity NPD1536 Approved
0.7063 Intermediate Similarity NPD6540 Phase 3
0.7063 Intermediate Similarity NPD6543 Approved
0.7063 Intermediate Similarity NPD6542 Approved
0.7063 Intermediate Similarity NPD6583 Phase 3
0.7063 Intermediate Similarity NPD6539 Approved
0.7063 Intermediate Similarity NPD4129 Approved
0.7063 Intermediate Similarity NPD3685 Discontinued
0.7063 Intermediate Similarity NPD6582 Phase 2
0.7059 Intermediate Similarity NPD7843 Approved
0.7059 Intermediate Similarity NPD5062 Approved
0.7059 Intermediate Similarity NPD5061 Approved
0.7059 Intermediate Similarity NPD3060 Approved
0.7059 Intermediate Similarity NPD4162 Approved
0.705 Intermediate Similarity NPD1424 Approved
0.7045 Intermediate Similarity NPD1341 Clinical (unspecified phase)
0.7031 Intermediate Similarity NPD2990 Approved
0.7031 Intermediate Similarity NPD2987 Approved
0.7031 Intermediate Similarity NPD7018 Phase 2
0.7029 Intermediate Similarity NPD3122 Phase 3
0.7025 Intermediate Similarity NPD6671 Approved
0.7023 Intermediate Similarity NPD5745 Approved
0.7016 Intermediate Similarity NPD9381 Approved
0.7016 Intermediate Similarity NPD9384 Approved
0.7008 Intermediate Similarity NPD6541 Approved
0.7008 Intermediate Similarity NPD6538 Approved
0.7 Intermediate Similarity NPD5283 Phase 1
0.7 Intermediate Similarity NPD2669 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD1241 Discontinued
0.6992 Remote Similarity NPD2226 Clinical (unspecified phase)
0.6992 Remote Similarity NPD2157 Approved
0.6985 Remote Similarity NPD2170 Clinical (unspecified phase)
0.6985 Remote Similarity NPD1391 Approved
0.6984 Remote Similarity NPD2561 Approved
0.6984 Remote Similarity NPD2562 Approved
0.6983 Remote Similarity NPD811 Approved
0.6983 Remote Similarity NPD812 Approved
0.6983 Remote Similarity NPD810 Approved
0.6977 Remote Similarity NPD2237 Approved
0.697 Remote Similarity NPD3110 Approved
0.697 Remote Similarity NPD3109 Approved
0.697 Remote Similarity NPD2238 Phase 2
0.6964 Remote Similarity NPD9273 Approved
0.6963 Remote Similarity NPD1538 Phase 1

  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