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MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC277857

*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
NPT31 Individual Protein Cyclooxygenase-2 Homo sapiens IC50 = 2600.0 nM PMID[482810]

☑ 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 NPC277857 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
1.0 High Similarity NPC115144
0.9281 High Similarity NPC299583
0.9236 High Similarity NPC470935
0.9236 High Similarity NPC471032
0.9071 High Similarity NPC160607
0.9071 High Similarity NPC14600
0.9071 High Similarity NPC312770
0.9071 High Similarity NPC41473
0.9071 High Similarity NPC204848
0.8849 High Similarity NPC214869
0.8777 High Similarity NPC114102
0.8705 High Similarity NPC195749
0.8705 High Similarity NPC35961
0.8705 High Similarity NPC52029
0.8658 High Similarity NPC182119
0.8633 High Similarity NPC155838
0.8611 High Similarity NPC296898
0.8581 High Similarity NPC50380
0.8581 High Similarity NPC179250
0.8571 High Similarity NPC5851
0.8571 High Similarity NPC86030
0.8561 High Similarity NPC251571
0.8561 High Similarity NPC186898
0.8561 High Similarity NPC153990
0.8514 High Similarity NPC5462
0.85 High Similarity NPC72529
0.8489 Intermediate Similarity NPC58607
0.8489 Intermediate Similarity NPC301713
0.8489 Intermediate Similarity NPC178284
0.8489 Intermediate Similarity NPC191037
0.8429 Intermediate Similarity NPC41706
0.8429 Intermediate Similarity NPC292056
0.8429 Intermediate Similarity NPC319625
0.8429 Intermediate Similarity NPC118787
0.8429 Intermediate Similarity NPC183181
0.8429 Intermediate Similarity NPC147821
0.8429 Intermediate Similarity NPC111247
0.8429 Intermediate Similarity NPC163332
0.8418 Intermediate Similarity NPC90984
0.8417 Intermediate Similarity NPC194519
0.8378 Intermediate Similarity NPC178466
0.8378 Intermediate Similarity NPC63628
0.8369 Intermediate Similarity NPC245826
0.8369 Intermediate Similarity NPC474178
0.8369 Intermediate Similarity NPC252307
0.8366 Intermediate Similarity NPC275027
0.8345 Intermediate Similarity NPC109822
0.8345 Intermediate Similarity NPC94276
0.8322 Intermediate Similarity NPC93882
0.8322 Intermediate Similarity NPC130595
0.8311 Intermediate Similarity NPC222039
0.8311 Intermediate Similarity NPC100478
0.8301 Intermediate Similarity NPC127402
0.8276 Intermediate Similarity NPC170694
0.8273 Intermediate Similarity NPC211218
0.8264 Intermediate Similarity NPC6854
0.8264 Intermediate Similarity NPC313737
0.8264 Intermediate Similarity NPC285078
0.8252 Intermediate Similarity NPC329595
0.8252 Intermediate Similarity NPC326599
0.8219 Intermediate Similarity NPC474206
0.8219 Intermediate Similarity NPC470356
0.8219 Intermediate Similarity NPC112246
0.8219 Intermediate Similarity NPC121812
0.8219 Intermediate Similarity NPC94750
0.8219 Intermediate Similarity NPC112939
0.8214 Intermediate Similarity NPC114901
0.8214 Intermediate Similarity NPC48990
0.8214 Intermediate Similarity NPC95733
0.8214 Intermediate Similarity NPC293701
0.8214 Intermediate Similarity NPC62101
0.8207 Intermediate Similarity NPC218530
0.8201 Intermediate Similarity NPC71090
0.8194 Intermediate Similarity NPC472597
0.8176 Intermediate Similarity NPC477837
0.8176 Intermediate Similarity NPC477838
0.8163 Intermediate Similarity NPC230734
0.8163 Intermediate Similarity NPC474639
0.8163 Intermediate Similarity NPC306441
0.8163 Intermediate Similarity NPC16435
0.8163 Intermediate Similarity NPC227503
0.8151 Intermediate Similarity NPC478085
0.8143 Intermediate Similarity NPC471693
0.8141 Intermediate Similarity NPC107602
0.8138 Intermediate Similarity NPC184447
0.8138 Intermediate Similarity NPC7903
0.8138 Intermediate Similarity NPC35932
0.8138 Intermediate Similarity NPC253105
0.8138 Intermediate Similarity NPC16208
0.8138 Intermediate Similarity NPC160991
0.8138 Intermediate Similarity NPC201587
0.8125 Intermediate Similarity NPC472338
0.8125 Intermediate Similarity NPC255550
0.8125 Intermediate Similarity NPC308885
0.8112 Intermediate Similarity NPC282703
0.8112 Intermediate Similarity NPC45774
0.8112 Intermediate Similarity NPC184733
0.8112 Intermediate Similarity NPC21867
0.8112 Intermediate Similarity NPC11258
0.8112 Intermediate Similarity NPC128208
0.8112 Intermediate Similarity NPC129570
0.8108 Intermediate Similarity NPC103976
0.8108 Intermediate Similarity NPC138738
0.8108 Intermediate Similarity NPC474282
0.8108 Intermediate Similarity NPC326797
0.8108 Intermediate Similarity NPC211549
0.8108 Intermediate Similarity NPC176051
0.8108 Intermediate Similarity NPC102904
0.8108 Intermediate Similarity NPC126206
0.8108 Intermediate Similarity NPC107551
0.8108 Intermediate Similarity NPC470413
0.8095 Intermediate Similarity NPC151224
0.8095 Intermediate Similarity NPC234333
0.8095 Intermediate Similarity NPC61946
0.8095 Intermediate Similarity NPC214729
0.8095 Intermediate Similarity NPC260898
0.8095 Intermediate Similarity NPC47398
0.8082 Intermediate Similarity NPC229442
0.8082 Intermediate Similarity NPC11060
0.8082 Intermediate Similarity NPC168059
0.8077 Intermediate Similarity NPC475557
0.8056 Intermediate Similarity NPC273295
0.8056 Intermediate Similarity NPC202582
0.8056 Intermediate Similarity NPC190629
0.8056 Intermediate Similarity NPC226788
0.8056 Intermediate Similarity NPC470258
0.8056 Intermediate Similarity NPC218856
0.8056 Intermediate Similarity NPC210623
0.8056 Intermediate Similarity NPC3439
0.8056 Intermediate Similarity NPC285339
0.8056 Intermediate Similarity NPC222004
0.8042 Intermediate Similarity NPC118533
0.8042 Intermediate Similarity NPC210355
0.8042 Intermediate Similarity NPC165045
0.8041 Intermediate Similarity NPC269091
0.8041 Intermediate Similarity NPC302701
0.8041 Intermediate Similarity NPC162659
0.8041 Intermediate Similarity NPC265433
0.8041 Intermediate Similarity NPC248727
0.8041 Intermediate Similarity NPC77861
0.8041 Intermediate Similarity NPC471664
0.8041 Intermediate Similarity NPC270456
0.8041 Intermediate Similarity NPC254610
0.8041 Intermediate Similarity NPC471665
0.8028 Intermediate Similarity NPC148627
0.8028 Intermediate Similarity NPC29477
0.8027 Intermediate Similarity NPC237594
0.8027 Intermediate Similarity NPC476387
0.8027 Intermediate Similarity NPC187616
0.8027 Intermediate Similarity NPC193026
0.8027 Intermediate Similarity NPC49603
0.8027 Intermediate Similarity NPC310854
0.8027 Intermediate Similarity NPC317380
0.8027 Intermediate Similarity NPC119060
0.8027 Intermediate Similarity NPC249791
0.8014 Intermediate Similarity NPC127624
0.8014 Intermediate Similarity NPC470752
0.8014 Intermediate Similarity NPC202762
0.8014 Intermediate Similarity NPC86655
0.8 Intermediate Similarity NPC257582
0.8 Intermediate Similarity NPC242807
0.8 Intermediate Similarity NPC290451
0.8 Intermediate Similarity NPC153739
0.8 Intermediate Similarity NPC42300
0.8 Intermediate Similarity NPC145305
0.8 Intermediate Similarity NPC127389
0.8 Intermediate Similarity NPC77040
0.8 Intermediate Similarity NPC184797
0.8 Intermediate Similarity NPC309124
0.8 Intermediate Similarity NPC241522
0.8 Intermediate Similarity NPC64201
0.8 Intermediate Similarity NPC187998
0.8 Intermediate Similarity NPC470804
0.8 Intermediate Similarity NPC174495
0.8 Intermediate Similarity NPC92164
0.7987 Intermediate Similarity NPC276490
0.7986 Intermediate Similarity NPC263835
0.7973 Intermediate Similarity NPC473413
0.7973 Intermediate Similarity NPC164787
0.7973 Intermediate Similarity NPC472337
0.7959 Intermediate Similarity NPC475840
0.7959 Intermediate Similarity NPC263064
0.7947 Intermediate Similarity NPC83375
0.7947 Intermediate Similarity NPC471389
0.7947 Intermediate Similarity NPC224876
0.7945 Intermediate Similarity NPC30043
0.7945 Intermediate Similarity NPC469625
0.7945 Intermediate Similarity NPC309787
0.7945 Intermediate Similarity NPC470096
0.7945 Intermediate Similarity NPC277804
0.7945 Intermediate Similarity NPC27843
0.7945 Intermediate Similarity NPC470095
0.7945 Intermediate Similarity NPC7171
0.7945 Intermediate Similarity NPC161557
0.7945 Intermediate Similarity NPC40432
0.7945 Intermediate Similarity NPC228346
0.7945 Intermediate Similarity NPC158079
0.7945 Intermediate Similarity NPC115207
0.7945 Intermediate Similarity NPC469613
0.7935 Intermediate Similarity NPC139699

  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 NPC277857 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
0.8776 High Similarity NPD4123 Phase 3
0.8487 Intermediate Similarity NPD4678 Approved
0.8487 Intermediate Similarity NPD4675 Approved
0.8442 Intermediate Similarity NPD5772 Approved
0.8442 Intermediate Similarity NPD5773 Approved
0.8378 Intermediate Similarity NPD6331 Phase 2
0.8344 Intermediate Similarity NPD5261 Clinical (unspecified phase)
0.8322 Intermediate Similarity NPD2674 Phase 3
0.8299 Intermediate Similarity NPD1375 Discontinued
0.8243 Intermediate Similarity NPD7153 Discontinued
0.8188 Intermediate Similarity NPD3060 Approved
0.8176 Intermediate Similarity NPD2029 Clinical (unspecified phase)
0.8133 Intermediate Similarity NPD6658 Clinical (unspecified phase)
0.8125 Intermediate Similarity NPD3144 Approved
0.8125 Intermediate Similarity NPD3145 Approved
0.8108 Intermediate Similarity NPD2161 Phase 2
0.8067 Intermediate Similarity NPD4162 Approved
0.805 Intermediate Similarity NPD7975 Clinical (unspecified phase)
0.7987 Intermediate Similarity NPD52 Approved
0.7987 Intermediate Similarity NPD7526 Approved
0.7987 Intermediate Similarity NPD7527 Clinical (unspecified phase)
0.7986 Intermediate Similarity NPD5752 Clinical (unspecified phase)
0.7947 Intermediate Similarity NPD4236 Phase 3
0.7947 Intermediate Similarity NPD4237 Approved
0.7935 Intermediate Similarity NPD2122 Discontinued
0.7931 Intermediate Similarity NPD3027 Phase 3
0.7891 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7891 Intermediate Similarity NPD1613 Approved
0.7891 Intermediate Similarity NPD1558 Phase 1
0.7885 Intermediate Similarity NPD3686 Approved
0.7885 Intermediate Similarity NPD3687 Approved
0.7862 Intermediate Similarity NPD2978 Approved
0.7862 Intermediate Similarity NPD6818 Clinical (unspecified phase)
0.7862 Intermediate Similarity NPD2977 Approved
0.7847 Intermediate Similarity NPD6584 Phase 3
0.7834 Intermediate Similarity NPD4005 Discontinued
0.7806 Intermediate Similarity NPD1754 Clinical (unspecified phase)
0.7755 Intermediate Similarity NPD5718 Phase 2
0.774 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7727 Intermediate Similarity NPD5241 Discontinued
0.7692 Intermediate Similarity NPD4160 Clinical (unspecified phase)
0.7688 Intermediate Similarity NPD7945 Clinical (unspecified phase)
0.7682 Intermediate Similarity NPD6028 Clinical (unspecified phase)
0.7682 Intermediate Similarity NPD6029 Clinical (unspecified phase)
0.7671 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7667 Intermediate Similarity NPD5314 Approved
0.7667 Intermediate Similarity NPD3052 Approved
0.7667 Intermediate Similarity NPD3054 Approved
0.7651 Intermediate Similarity NPD3059 Approved
0.7651 Intermediate Similarity NPD5837 Clinical (unspecified phase)
0.7651 Intermediate Similarity NPD3061 Approved
0.7651 Intermediate Similarity NPD3062 Approved
0.7639 Intermediate Similarity NPD6583 Phase 3
0.7639 Intermediate Similarity NPD6582 Phase 2
0.7639 Intermediate Similarity NPD3676 Clinical (unspecified phase)
0.7625 Intermediate Similarity NPD6072 Discontinued
0.7613 Intermediate Similarity NPD5307 Clinical (unspecified phase)
0.7597 Intermediate Similarity NPD5177 Phase 3
0.7584 Intermediate Similarity NPD3530 Approved
0.7584 Intermediate Similarity NPD3532 Approved
0.7584 Intermediate Similarity NPD839 Approved
0.7584 Intermediate Similarity NPD3531 Approved
0.7584 Intermediate Similarity NPD840 Approved
0.758 Intermediate Similarity NPD4739 Approved
0.7545 Intermediate Similarity NPD2489 Approved
0.7545 Intermediate Similarity NPD27 Approved
0.7517 Intermediate Similarity NPD1669 Approved
0.7516 Intermediate Similarity NPD7212 Phase 2
0.7516 Intermediate Similarity NPD1774 Approved
0.7516 Intermediate Similarity NPD7213 Phase 3
0.75 Intermediate Similarity NPD3692 Discontinued
0.75 Intermediate Similarity NPD2677 Approved
0.7485 Intermediate Similarity NPD2970 Approved
0.7485 Intermediate Similarity NPD2969 Approved
0.7483 Intermediate Similarity NPD9381 Approved
0.7483 Intermediate Similarity NPD9384 Approved
0.7468 Intermediate Similarity NPD3536 Discontinued
0.7468 Intermediate Similarity NPD7447 Phase 1
0.7467 Intermediate Similarity NPD7477 Discontinued
0.7467 Intermediate Similarity NPD1726 Clinical (unspecified phase)
0.7466 Intermediate Similarity NPD2922 Phase 1
0.7464 Intermediate Similarity NPD228 Approved
0.7452 Intermediate Similarity NPD6783 Clinical (unspecified phase)
0.7448 Intermediate Similarity NPD2231 Phase 2
0.7448 Intermediate Similarity NPD2235 Phase 2
0.7438 Intermediate Similarity NPD4210 Discontinued
0.7432 Intermediate Similarity NPD2861 Phase 2
0.7432 Intermediate Similarity NPD4993 Discontinued
0.7429 Intermediate Similarity NPD7906 Approved
0.7425 Intermediate Similarity NPD3051 Approved
0.7425 Intermediate Similarity NPD6071 Discontinued
0.7399 Intermediate Similarity NPD7311 Approved
0.7399 Intermediate Similarity NPD7312 Approved
0.7399 Intermediate Similarity NPD7313 Approved
0.7399 Intermediate Similarity NPD4578 Approved
0.7399 Intermediate Similarity NPD4577 Approved
0.7399 Intermediate Similarity NPD7310 Approved
0.7397 Intermediate Similarity NPD9622 Approved
0.7397 Intermediate Similarity NPD3685 Discontinued
0.7394 Intermediate Similarity NPD5604 Discontinued
0.7386 Intermediate Similarity NPD6896 Approved
0.7386 Intermediate Similarity NPD6895 Approved
0.7384 Intermediate Similarity NPD7038 Approved
0.7384 Intermediate Similarity NPD7039 Approved
0.7378 Intermediate Similarity NPD2560 Approved
0.7378 Intermediate Similarity NPD2563 Approved
0.7375 Intermediate Similarity NPD6030 Approved
0.7375 Intermediate Similarity NPD6031 Approved
0.7371 Intermediate Similarity NPD4663 Approved
0.7365 Intermediate Similarity NPD9619 Approved
0.7365 Intermediate Similarity NPD9620 Approved
0.7365 Intermediate Similarity NPD9621 Approved
0.7362 Intermediate Similarity NPD5722 Discontinued
0.7358 Intermediate Similarity NPD3985 Discontinued
0.7356 Intermediate Similarity NPD8053 Approved
0.7356 Intermediate Similarity NPD7309 Approved
0.7356 Intermediate Similarity NPD8054 Approved
0.7355 Intermediate Similarity NPD3656 Approved
0.7342 Intermediate Similarity NPD7124 Phase 2
0.7338 Intermediate Similarity NPD4108 Discontinued
0.733 Intermediate Similarity NPD7243 Clinical (unspecified phase)
0.7326 Intermediate Similarity NPD7007 Discovery
0.7321 Intermediate Similarity NPD4606 Clinical (unspecified phase)
0.7317 Intermediate Similarity NPD7089 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD4664 Clinical (unspecified phase)
0.7305 Intermediate Similarity NPD5677 Discontinued
0.7305 Intermediate Similarity NPD7201 Clinical (unspecified phase)
0.7303 Intermediate Similarity NPD2238 Phase 2
0.729 Intermediate Similarity NPD6032 Approved
0.7289 Intermediate Similarity NPD7831 Phase 2
0.7289 Intermediate Similarity NPD7833 Phase 2
0.7289 Intermediate Similarity NPD7832 Clinical (unspecified phase)
0.7289 Intermediate Similarity NPD4055 Discovery
0.7288 Intermediate Similarity NPD2845 Phase 2
0.7288 Intermediate Similarity NPD2843 Phase 2
0.7285 Intermediate Similarity NPD598 Approved
0.7285 Intermediate Similarity NPD597 Approved
0.7285 Intermediate Similarity NPD601 Approved
0.7285 Intermediate Similarity NPD3056 Clinical (unspecified phase)
0.7284 Intermediate Similarity NPD3455 Phase 2
0.7284 Intermediate Similarity NPD3866 Clinical (unspecified phase)
0.7279 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7278 Intermediate Similarity NPD2219 Phase 1
0.7273 Intermediate Similarity NPD6063 Approved
0.7267 Intermediate Similarity NPD5976 Discontinued
0.7256 Intermediate Similarity NPD1934 Approved
0.725 Intermediate Similarity NPD1771 Clinical (unspecified phase)
0.7248 Intermediate Similarity NPD558 Phase 2
0.7237 Intermediate Similarity NPD1136 Approved
0.7237 Intermediate Similarity NPD1130 Approved
0.7237 Intermediate Similarity NPD1423 Approved
0.7237 Intermediate Similarity NPD1132 Approved
0.7234 Intermediate Similarity NPD5283 Phase 1
0.7233 Intermediate Similarity NPD3122 Phase 3
0.723 Intermediate Similarity NPD5311 Approved
0.723 Intermediate Similarity NPD5310 Approved
0.7226 Intermediate Similarity NPD1753 Discontinued
0.7222 Intermediate Similarity NPD6581 Approved
0.7222 Intermediate Similarity NPD6580 Approved
0.7219 Intermediate Similarity NPD3179 Approved
0.7219 Intermediate Similarity NPD3180 Approved
0.7212 Intermediate Similarity NPD7046 Clinical (unspecified phase)
0.7212 Intermediate Similarity NPD5563 Clinical (unspecified phase)
0.7211 Intermediate Similarity NPD2337 Clinical (unspecified phase)
0.7208 Intermediate Similarity NPD2157 Approved
0.7208 Intermediate Similarity NPD823 Approved
0.7208 Intermediate Similarity NPD2653 Approved
0.7208 Intermediate Similarity NPD817 Approved
0.7203 Intermediate Similarity NPD3596 Phase 2
0.7202 Intermediate Similarity NPD4666 Phase 3
0.72 Intermediate Similarity NPD1712 Approved
0.7197 Intermediate Similarity NPD7596 Clinical (unspecified phase)
0.7197 Intermediate Similarity NPD7037 Approved
0.7195 Intermediate Similarity NPD4772 Phase 2
0.7195 Intermediate Similarity NPD3778 Approved
0.7195 Intermediate Similarity NPD4773 Phase 2
0.7188 Intermediate Similarity NPD4357 Discontinued
0.7181 Intermediate Similarity NPD3055 Approved
0.7181 Intermediate Similarity NPD3053 Approved
0.7176 Intermediate Similarity NPD4083 Discontinued
0.7172 Intermediate Similarity NPD6830 Clinical (unspecified phase)
0.7171 Intermediate Similarity NPD5110 Phase 2
0.7171 Intermediate Similarity NPD5111 Phase 2
0.7171 Intermediate Similarity NPD5109 Approved
0.7163 Intermediate Similarity NPD821 Approved
0.7152 Intermediate Similarity NPD2458 Approved
0.7152 Intermediate Similarity NPD4908 Phase 1
0.7152 Intermediate Similarity NPD5061 Approved
0.7152 Intermediate Similarity NPD5062 Approved
0.7152 Intermediate Similarity NPD2459 Approved
0.7152 Intermediate Similarity NPD4433 Discontinued
0.7152 Intermediate Similarity NPD2460 Phase 3
0.7143 Intermediate Similarity NPD3936 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD5709 Phase 3
0.7134 Intermediate Similarity NPD3296 Phase 1
0.7134 Intermediate Similarity NPD7266 Discontinued
0.7126 Intermediate Similarity NPD3075 Approved
0.7126 Intermediate Similarity NPD7773 Phase 2
0.7123 Intermediate Similarity NPD2668 Approved
0.7123 Intermediate Similarity NPD2667 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