Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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General Info & Identifiers & Properties  
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  Natural Product: NPC113006

*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
NPT13 Individual Protein Tyrosine-protein kinase LCK Homo sapiens IC50 = 4.0 ug.mL-1 PMID[528686]
NPT1338 Individual Protein Sialidase 2 Homo sapiens IC50 > 1000000.0 nM PMID[528688]
NPT1424 Individual Protein Serine/threonine-protein kinase RAF Homo sapiens Potency = 14125.4 nM PMID[528689]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 7943.3 nM PMID[528689]
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 3981.1 nM PMID[528689]
NPT151 Individual Protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 891.3 nM PMID[528689]
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 39810.7 nM PMID[528689]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 794.3 nM PMID[528689]
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens FC = 4.2 n.a. PMID[528690]
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens FC = 2.3 n.a. PMID[528690]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 29855.4 nM PMID[528689]
NPT153 Individual Protein Androgen Receptor Homo sapiens IC50 = 851.14 nM PMID[528691]
NPT153 Individual Protein Androgen Receptor Homo sapiens IC50 = 860.0 nM PMID[528691]
NPT570 Individual Protein Arachidonate 5-lipoxygenase Homo sapiens Inhibition = 29.8 % PMID[528693]
NPT2266 Individual Protein Fructose-1,6-bisphosphatase Homo sapiens Inhibition < 20.0 % PMID[528695]
NPT2 Others Unspecified IC50 = 4.0 ug.mL-1 PMID[528685]
NPT99 Individual Protein Peroxisome proliferator-activated receptor gamma Homo sapiens FC = 2.5 n.a. PMID[528687]
NPT99 Individual Protein Peroxisome proliferator-activated receptor gamma Homo sapiens FC = 8.9 n.a. PMID[528687]
NPT866 Individual Protein Peroxisome proliferator-activated receptor alpha Homo sapiens FC = 2.4 n.a. PMID[528687]
NPT866 Individual Protein Peroxisome proliferator-activated receptor alpha Homo sapiens FC = 3.7 n.a. PMID[528687]
NPT2 Others Unspecified IC50 > 1000000.0 nM PMID[528688]
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 39810.7 nM PMID[528689]
NPT2 Others Unspecified Potency = 12589.3 nM PMID[528689]
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 10000.0 nM PMID[528689]
NPT2 Others Unspecified Potency = 28183.8 nM PMID[528689]
NPT698 Individual Protein Regulator of G-protein signaling 4 Homo sapiens Potency n.a. 2119.2 nM PMID[528689]
NPT2 Others Unspecified Inhibition < 40.0 % PMID[528692]
NPT2 Others Unspecified Inhibition = 20.0 % PMID[528692]
NPT2 Others Unspecified IC50 = 67800.0 nM PMID[528692]
NPT2 Others Unspecified IC50 = 18000.0 nM PMID[528692]
NPT27 Others Unspecified Activity > 98.0 % PMID[528692]
NPT89 Individual Protein Seed lipoxygenase-1 Glycine max Ki = 102600.0 nM PMID[528693]
NPT89 Individual Protein Seed lipoxygenase-1 Glycine max Vmax = 0.005 uM PMID[528693]
NPT89 Individual Protein Seed lipoxygenase-1 Glycine max Km = 61280.0 nM PMID[528693]
NPT89 Individual Protein Seed lipoxygenase-1 Glycine max Vmax = 0.007 uM PMID[528693]
NPT89 Individual Protein Seed lipoxygenase-1 Glycine max Km = 104700.0 nM PMID[528693]
NPT2 Others Unspecified Potency n.a. 6309.6 nM PMID[528689]
NPT22466 SINGLE PROTEIN Inositol hexakisphosphate kinase 2 Homo sapiens IC50 > 30000.0 nM PMID[528694]
NPT22467 SINGLE PROTEIN Inositol polyphosphate multikinase Homo sapiens IC50 > 30000.0 nM PMID[528694]

☑ 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 NPC113006 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
0.9843 High Similarity NPC78540
0.9843 High Similarity NPC274121
0.9843 High Similarity NPC50898
0.9843 High Similarity NPC213216
0.9766 High Similarity NPC172262
0.9766 High Similarity NPC248872
0.9762 High Similarity NPC137264
0.976 High Similarity NPC197425
0.9688 High Similarity NPC57601
0.9683 High Similarity NPC115998
0.9683 High Similarity NPC39753
0.9615 High Similarity NPC116775
0.9615 High Similarity NPC187432
0.9615 High Similarity NPC127447
0.9615 High Similarity NPC473887
0.9615 High Similarity NPC281917
0.9615 High Similarity NPC47815
0.9615 High Similarity NPC124784
0.9615 High Similarity NPC13408
0.9615 High Similarity NPC234133
0.9615 High Similarity NPC256042
0.9615 High Similarity NPC216361
0.9615 High Similarity NPC231772
0.9615 High Similarity NPC194281
0.9615 High Similarity NPC29353
0.9609 High Similarity NPC128216
0.9542 High Similarity NPC299379
0.9542 High Similarity NPC266597
0.9542 High Similarity NPC250266
0.9538 High Similarity NPC239495
0.9538 High Similarity NPC9985
0.947 High Similarity NPC201395
0.9453 High Similarity NPC5515
0.9453 High Similarity NPC270369
0.9444 High Similarity NPC22783
0.9398 High Similarity NPC301217
0.9398 High Similarity NPC303633
0.9398 High Similarity NPC216978
0.9398 High Similarity NPC78913
0.9398 High Similarity NPC55018
0.9398 High Similarity NPC18260
0.9398 High Similarity NPC241838
0.9398 High Similarity NPC152042
0.9398 High Similarity NPC143799
0.9398 High Similarity NPC220062
0.9398 High Similarity NPC96565
0.9394 High Similarity NPC228661
0.9394 High Similarity NPC13768
0.9394 High Similarity NPC32441
0.9394 High Similarity NPC290291
0.9394 High Similarity NPC295261
0.9394 High Similarity NPC243083
0.9394 High Similarity NPC107586
0.9394 High Similarity NPC287246
0.9394 High Similarity NPC12296
0.9394 High Similarity NPC79943
0.9394 High Similarity NPC296490
0.9394 High Similarity NPC275055
0.938 High Similarity NPC31872
0.938 High Similarity NPC475589
0.938 High Similarity NPC473584
0.9328 High Similarity NPC159275
0.9328 High Similarity NPC269652
0.9328 High Similarity NPC270883
0.9328 High Similarity NPC172986
0.9328 High Similarity NPC230285
0.9328 High Similarity NPC184536
0.9328 High Similarity NPC281207
0.9328 High Similarity NPC261227
0.9328 High Similarity NPC241100
0.9328 High Similarity NPC103342
0.9328 High Similarity NPC103904
0.9328 High Similarity NPC146679
0.9328 High Similarity NPC59951
0.9323 High Similarity NPC147686
0.9323 High Similarity NPC280284
0.9323 High Similarity NPC99333
0.9323 High Similarity NPC188947
0.9323 High Similarity NPC472460
0.9323 High Similarity NPC329225
0.9323 High Similarity NPC118813
0.9308 High Similarity NPC10971
0.9308 High Similarity NPC25937
0.9297 High Similarity NPC187907
0.9259 High Similarity NPC64908
0.9259 High Similarity NPC14871
0.9259 High Similarity NPC282300
0.9259 High Similarity NPC136840
0.9259 High Similarity NPC90582
0.9259 High Similarity NPC156590
0.9259 High Similarity NPC110969
0.9259 High Similarity NPC205006
0.9259 High Similarity NPC118840
0.9259 High Similarity NPC147688
0.9259 High Similarity NPC262094
0.9254 High Similarity NPC53181
0.9254 High Similarity NPC217186
0.9254 High Similarity NPC316480
0.9254 High Similarity NPC20709
0.9254 High Similarity NPC310135
0.9254 High Similarity NPC150648
0.9254 High Similarity NPC265871
0.9254 High Similarity NPC261234
0.9254 High Similarity NPC225153
0.9254 High Similarity NPC274784
0.9254 High Similarity NPC329203
0.9254 High Similarity NPC222342
0.9248 High Similarity NPC254841
0.9248 High Similarity NPC188879
0.9248 High Similarity NPC84585
0.9248 High Similarity NPC476480
0.9248 High Similarity NPC160972
0.9242 High Similarity NPC234560
0.9242 High Similarity NPC39426
0.9237 High Similarity NPC223457
0.9237 High Similarity NPC93756
0.9237 High Similarity NPC108113
0.9231 High Similarity NPC186097
0.9231 High Similarity NPC278556
0.9231 High Similarity NPC475009
0.9231 High Similarity NPC475008
0.9206 High Similarity NPC193805
0.9191 High Similarity NPC217083
0.9191 High Similarity NPC59739
0.9191 High Similarity NPC293852
0.9191 High Similarity NPC226636
0.9191 High Similarity NPC62840
0.9191 High Similarity NPC11561
0.9191 High Similarity NPC299080
0.9191 High Similarity NPC200694
0.9191 High Similarity NPC78803
0.9191 High Similarity NPC473042
0.9191 High Similarity NPC214236
0.9185 High Similarity NPC110228
0.9185 High Similarity NPC235239
0.9185 High Similarity NPC129853
0.9185 High Similarity NPC305355
0.9185 High Similarity NPC76445
0.9185 High Similarity NPC284550
0.9185 High Similarity NPC150522
0.9185 High Similarity NPC69769
0.9185 High Similarity NPC188243
0.9185 High Similarity NPC6407
0.9185 High Similarity NPC475680
0.9179 High Similarity NPC276905
0.9179 High Similarity NPC124269
0.9173 High Similarity NPC87545
0.9173 High Similarity NPC240593
0.9173 High Similarity NPC235428
0.9167 High Similarity NPC125920
0.916 High Similarity NPC212631
0.916 High Similarity NPC205468
0.916 High Similarity NPC129132
0.916 High Similarity NPC473655
0.916 High Similarity NPC257756
0.916 High Similarity NPC87231
0.916 High Similarity NPC101294
0.9141 High Similarity NPC41721
0.9124 High Similarity NPC212932
0.9124 High Similarity NPC38219
0.9124 High Similarity NPC470216
0.9124 High Similarity NPC279121
0.9124 High Similarity NPC190637
0.9124 High Similarity NPC9117
0.9124 High Similarity NPC24821
0.9124 High Similarity NPC11700
0.9124 High Similarity NPC219915
0.9124 High Similarity NPC293053
0.9118 High Similarity NPC3188
0.9118 High Similarity NPC4743
0.9118 High Similarity NPC213322
0.9118 High Similarity NPC103362
0.9118 High Similarity NPC324386
0.9118 High Similarity NPC312391
0.9111 High Similarity NPC140890
0.9104 High Similarity NPC294409
0.9104 High Similarity NPC162680
0.9104 High Similarity NPC181124
0.9104 High Similarity NPC7013
0.9104 High Similarity NPC116632
0.9104 High Similarity NPC332594
0.9104 High Similarity NPC303644
0.9104 High Similarity NPC212767
0.9104 High Similarity NPC209560
0.9098 High Similarity NPC151113
0.9098 High Similarity NPC60667
0.9091 High Similarity NPC159623
0.9091 High Similarity NPC144051
0.9091 High Similarity NPC263670
0.9091 High Similarity NPC20560
0.9091 High Similarity NPC18877
0.9091 High Similarity NPC294593
0.9091 High Similarity NPC312318
0.9091 High Similarity NPC139813
0.9091 High Similarity NPC82225
0.9091 High Similarity NPC175098
0.9091 High Similarity NPC188646
0.9091 High Similarity NPC56031
0.9091 High Similarity NPC204960
0.9091 High Similarity NPC192304

  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 NPC113006 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
0.9394 High Similarity NPD1552 Clinical (unspecified phase)
0.9394 High Similarity NPD1550 Clinical (unspecified phase)
0.9323 High Similarity NPD1549 Phase 2
0.9242 High Similarity NPD1510 Phase 2
0.9124 High Similarity NPD1511 Approved
0.9084 High Similarity NPD1240 Approved
0.9058 High Similarity NPD4378 Clinical (unspecified phase)
0.8993 High Similarity NPD1512 Approved
0.8947 High Similarity NPD1607 Approved
0.8921 High Similarity NPD7410 Clinical (unspecified phase)
0.8905 High Similarity NPD3750 Approved
0.875 High Similarity NPD1551 Phase 2
0.875 High Similarity NPD2796 Approved
0.8692 High Similarity NPD1203 Approved
0.8562 High Similarity NPD2801 Approved
0.854 High Similarity NPD3748 Approved
0.8504 High Similarity NPD1548 Phase 1
0.8493 Intermediate Similarity NPD1934 Approved
0.8489 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.8483 Intermediate Similarity NPD4380 Phase 2
0.8451 Intermediate Similarity NPD6799 Approved
0.8435 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.8425 Intermediate Similarity NPD7411 Suspended
0.8403 Intermediate Similarity NPD5403 Approved
0.8392 Intermediate Similarity NPD5401 Approved
0.8389 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.8385 Intermediate Similarity NPD422 Phase 1
0.8378 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.8321 Intermediate Similarity NPD9717 Approved
0.8267 Intermediate Similarity NPD3749 Approved
0.8267 Intermediate Similarity NPD7075 Discontinued
0.8244 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.8243 Intermediate Similarity NPD6801 Discontinued
0.8239 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.8235 Intermediate Similarity NPD2313 Discontinued
0.8235 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.82 Intermediate Similarity NPD3882 Suspended
0.82 Intermediate Similarity NPD7768 Phase 2
0.8188 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.8188 Intermediate Similarity NPD7819 Suspended
0.8169 Intermediate Similarity NPD2800 Approved
0.8169 Intermediate Similarity NPD1243 Approved
0.8133 Intermediate Similarity NPD3817 Phase 2
0.8108 Intermediate Similarity NPD6599 Discontinued
0.8106 Intermediate Similarity NPD1610 Phase 2
0.806 Intermediate Similarity NPD3225 Approved
0.8042 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.8028 Intermediate Similarity NPD2344 Approved
0.8014 Intermediate Similarity NPD2799 Discontinued
0.8013 Intermediate Similarity NPD5402 Approved
0.8 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD2797 Approved
0.7986 Intermediate Similarity NPD943 Approved
0.7971 Intermediate Similarity NPD1296 Phase 2
0.7971 Intermediate Similarity NPD3268 Approved
0.7962 Intermediate Similarity NPD3818 Discontinued
0.7958 Intermediate Similarity NPD2935 Discontinued
0.7956 Intermediate Similarity NPD6832 Phase 2
0.7949 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7949 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7949 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7949 Intermediate Similarity NPD6166 Phase 2
0.7941 Intermediate Similarity NPD2798 Approved
0.7911 Intermediate Similarity NPD7054 Approved
0.7911 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7905 Intermediate Similarity NPD920 Approved
0.7891 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7887 Intermediate Similarity NPD4308 Phase 3
0.7872 Intermediate Similarity NPD6651 Approved
0.7871 Intermediate Similarity NPD6959 Discontinued
0.7862 Intermediate Similarity NPD7472 Approved
0.7826 Intermediate Similarity NPD4908 Phase 1
0.7826 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7812 Intermediate Similarity NPD6797 Phase 2
0.7808 Intermediate Similarity NPD2309 Approved
0.7786 Intermediate Similarity NPD9493 Approved
0.7778 Intermediate Similarity NPD1481 Phase 2
0.7778 Intermediate Similarity NPD4288 Approved
0.7764 Intermediate Similarity NPD7251 Discontinued
0.7762 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7754 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.775 Intermediate Similarity NPD7074 Phase 3
0.7737 Intermediate Similarity NPD3267 Approved
0.7737 Intermediate Similarity NPD3266 Approved
0.7727 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7716 Intermediate Similarity NPD7808 Phase 3
0.7716 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7716 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7714 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7714 Intermediate Similarity NPD411 Approved
0.7708 Intermediate Similarity NPD6100 Approved
0.7708 Intermediate Similarity NPD6099 Approved
0.7704 Intermediate Similarity NPD1535 Discovery
0.7704 Intermediate Similarity NPD1201 Approved
0.7692 Intermediate Similarity NPD1241 Discontinued
0.7682 Intermediate Similarity NPD3226 Approved
0.7676 Intermediate Similarity NPD1933 Approved
0.7676 Intermediate Similarity NPD447 Suspended
0.7655 Intermediate Similarity NPD2346 Discontinued
0.7654 Intermediate Similarity NPD6559 Discontinued
0.7639 Intermediate Similarity NPD7033 Discontinued
0.7619 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7609 Intermediate Similarity NPD1470 Approved
0.7606 Intermediate Similarity NPD4307 Phase 2
0.7606 Intermediate Similarity NPD1613 Approved
0.7606 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7597 Intermediate Similarity NPD1465 Phase 2
0.7595 Intermediate Similarity NPD6232 Discontinued
0.7593 Intermediate Similarity NPD5953 Discontinued
0.7589 Intermediate Similarity NPD3764 Approved
0.758 Intermediate Similarity NPD5494 Approved
0.7578 Intermediate Similarity NPD7286 Phase 2
0.7571 Intermediate Similarity NPD1008 Clinical (unspecified phase)
0.7562 Intermediate Similarity NPD7473 Discontinued
0.7554 Intermediate Similarity NPD1019 Discontinued
0.7552 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7551 Intermediate Similarity NPD2654 Approved
0.7537 Intermediate Similarity NPD9545 Approved
0.7533 Intermediate Similarity NPD2534 Approved
0.7533 Intermediate Similarity NPD2533 Approved
0.7533 Intermediate Similarity NPD2532 Approved
0.7518 Intermediate Similarity NPD1608 Approved
0.7516 Intermediate Similarity NPD919 Approved
0.75 Intermediate Similarity NPD4628 Phase 3
0.7482 Intermediate Similarity NPD1164 Approved
0.7442 Intermediate Similarity NPD74 Approved
0.7442 Intermediate Similarity NPD9266 Approved
0.7431 Intermediate Similarity NPD5124 Phase 1
0.7431 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7421 Intermediate Similarity NPD1247 Approved
0.7407 Intermediate Similarity NPD1894 Discontinued
0.7397 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7394 Intermediate Similarity NPD4625 Phase 3
0.7364 Intermediate Similarity NPD9267 Approved
0.7364 Intermediate Similarity NPD9264 Approved
0.7364 Intermediate Similarity NPD9263 Approved
0.7355 Intermediate Similarity NPD7615 Clinical (unspecified phase)
0.7351 Intermediate Similarity NPD7390 Discontinued
0.7343 Intermediate Similarity NPD6798 Discontinued
0.7338 Intermediate Similarity NPD4749 Approved
0.7329 Intermediate Similarity NPD3926 Phase 2
0.7315 Intermediate Similarity NPD1652 Phase 2
0.731 Intermediate Similarity NPD230 Phase 1
0.7299 Intermediate Similarity NPD17 Approved
0.7284 Intermediate Similarity NPD7784 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7267 Intermediate Similarity NPD4360 Phase 2
0.7267 Intermediate Similarity NPD4363 Phase 3
0.7266 Intermediate Similarity NPD3972 Approved
0.7259 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7256 Intermediate Similarity NPD5844 Phase 1
0.7235 Intermediate Similarity NPD4287 Approved
0.723 Intermediate Similarity NPD5406 Approved
0.723 Intermediate Similarity NPD5408 Approved
0.723 Intermediate Similarity NPD5404 Approved
0.723 Intermediate Similarity NPD5405 Approved
0.7225 Intermediate Similarity NPD4362 Clinical (unspecified phase)
0.7225 Intermediate Similarity NPD4361 Phase 2
0.7215 Intermediate Similarity NPD2296 Approved
0.7212 Intermediate Similarity NPD1729 Discontinued
0.7208 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7197 Intermediate Similarity NPD6844 Discontinued
0.7195 Intermediate Similarity NPD5940 Clinical (unspecified phase)
0.719 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7184 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7181 Intermediate Similarity NPD1471 Phase 3
0.7172 Intermediate Similarity NPD6233 Phase 2
0.7171 Intermediate Similarity NPD7440 Discontinued
0.7163 Intermediate Similarity NPD1876 Approved
0.7154 Intermediate Similarity NPD968 Approved
0.7133 Intermediate Similarity NPD2861 Phase 2
0.7125 Intermediate Similarity NPD6971 Discontinued
0.7124 Intermediate Similarity NPD7212 Phase 2
0.7124 Intermediate Similarity NPD7213 Phase 3
0.7115 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7111 Intermediate Similarity NPD9281 Approved
0.7109 Intermediate Similarity NPD940 Approved
0.7109 Intermediate Similarity NPD846 Approved
0.7105 Intermediate Similarity NPD2354 Approved
0.7099 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD3751 Discontinued
0.709 Intermediate Similarity NPD5535 Approved
0.7078 Intermediate Similarity NPD4662 Approved
0.7078 Intermediate Similarity NPD4661 Approved
0.7078 Intermediate Similarity NPD7447 Phase 1
0.7077 Intermediate Similarity NPD9697 Approved
0.7075 Intermediate Similarity NPD4340 Discontinued
0.7075 Intermediate Similarity NPD6355 Discontinued
0.707 Intermediate Similarity NPD6585 Discontinued
0.7067 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7054 Intermediate Similarity NPD9261 Approved
0.7051 Intermediate Similarity NPD1653 Approved
0.7039 Intermediate Similarity NPD7003 Approved
0.7034 Intermediate Similarity NPD3027 Phase 3
0.7032 Intermediate Similarity NPD5049 Phase 3
0.7031 Intermediate Similarity NPD1242 Phase 1
0.7025 Intermediate Similarity NPD5889 Approved
0.7025 Intermediate Similarity NPD5890 Approved
0.7024 Intermediate Similarity NPD6104 Discontinued
0.7013 Intermediate Similarity NPD6143 Clinical (unspecified phase)

  Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity
B: biological targets similarity
C: networks similarity
D: cell-based bioactivity similarity
E: similarity based on clinical data