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  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC135784

*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
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 39810.7 nM PMID[513639]
NPT537 Individual Protein Ras-related protein Rab-9A Homo sapiens Potency = 3548.1 nM PMID[513640]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency = 12589.3 nM PMID[513639]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 4466.8 nM PMID[513639]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 14125.4 nM PMID[513639]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 31622.8 nM PMID[513639]
NPT538 Individual Protein Niemann-Pick C1 protein Homo sapiens Potency = 3548.1 nM PMID[513640]
NPT151 Individual Protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 14125.4 nM PMID[513639]
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency = 25118.9 nM PMID[513639]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 35481.3 nM PMID[513639]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 19952.6 nM PMID[513639]
NPT1282 Individual Protein Microphthalmia-associated transcription factor Homo sapiens AC50 = 9916.0 nM PMID[513640]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 12995.3 nM PMID[513640]
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency n.a. 10000.0 nM PMID[513640]
NPT54 Individual Protein Nonstructural protein 1 Influenza A virus IC50 n.a. 59092.0 nM PMID[513640]
NPT63 Individual Protein Bromodomain adjacent to zinc finger domain protein 2B Homo sapiens Potency n.a. 70794.6 nM PMID[513640]
NPT1139 Individual Protein Arachidonate 15-lipoxygenase, type II Homo sapiens Potency n.a. 31622.8 nM PMID[513639]
NPT1282 Individual Protein Microphthalmia-associated transcription factor Homo sapiens AC50 = 29447.0 nM PMID[513640]
NPT64 Individual Protein ATPase family AAA domain-containing protein 5 Homo sapiens Potency n.a. 12990.0 nM PMID[513640]
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency n.a. 50118.7 nM PMID[513640]
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency n.a. 11220.2 nM PMID[513639]
NPT65 Cell Line HepG2 Homo sapiens Potency n.a. 10000.0 nM PMID[513640]
NPT154 Individual Protein Mothers against decapentaplegic homolog 3 Homo sapiens Potency n.a. 22387.2 nM PMID[513640]
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency n.a. 56234.1 nM PMID[513639]
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 8472.27 nM PMID[513642]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 15240.53 nM PMID[513642]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 8570.38 nM PMID[513642]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 17021.59 nM PMID[513642]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 2074.91 nM PMID[513642]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 2857.59 nM PMID[513642]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 11297.96 nM PMID[513642]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 7063.18 nM PMID[513642]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 12022.64 nM PMID[513642]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 17741.89 nM PMID[513642]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 2937.65 nM PMID[513642]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 6998.42 nM PMID[513642]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 4709.77 nM PMID[513642]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 20183.66 nM PMID[513642]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 5821.03 nM PMID[513642]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 12676.52 nM PMID[513642]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 18197.01 nM PMID[513642]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 15595.53 nM PMID[513642]
NPT572 Cell Line DMS-273 Homo sapiens GI50 n.a. 6776.42 nM PMID[513642]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 19010.78 nM PMID[513642]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 2360.48 nM PMID[513642]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 12473.84 nM PMID[513642]
NPT573 Cell Line M19-MEL Homo sapiens GI50 n.a. 5888.44 nM PMID[513642]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 10069.32 nM PMID[513642]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 12823.31 nM PMID[513642]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 13304.54 nM PMID[513642]
NPT574 Cell Line XF498 Homo sapiens GI50 n.a. 11721.95 nM PMID[513642]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 15381.55 nM PMID[513642]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 3854.78 nM PMID[513642]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 14354.89 nM PMID[513642]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 10023.05 nM PMID[513642]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 3881.5 nM PMID[513642]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 21978.6 nM PMID[513642]
NPT575 Cell Line KM-20L2 Homo sapiens GI50 n.a. 16519.62 nM PMID[513642]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 3206.27 nM PMID[513642]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 14387.99 nM PMID[513642]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 10814.34 nM PMID[513642]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 14354.89 nM PMID[513642]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 13243.42 nM PMID[513642]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 15100.8 nM PMID[513642]
NPT731 Cell Line LXFL 529 Homo sapiens GI50 n.a. 3184.2 nM PMID[513642]
NPT576 Cell Line DMS-114 Homo sapiens GI50 n.a. 2404.36 nM PMID[513642]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 17906.06 nM PMID[513642]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 15848.93 nM PMID[513642]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 3908.41 nM PMID[513642]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 15170.5 nM PMID[513642]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 12473.84 nM PMID[513642]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 13551.89 nM PMID[513642]
NPT577 Cell Line RXF 631 Homo sapiens GI50 n.a. 15031.42 nM PMID[513642]
NPT578 Cell Line SNB-78 Homo sapiens GI50 n.a. 5105.05 nM PMID[513642]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 9682.78 nM PMID[513642]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 13614.45 nM PMID[513642]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 2387.81 nM PMID[513642]
NPT579 Cell Line DLD-1 Homo sapiens GI50 n.a. 10256.52 nM PMID[513642]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 17378.01 nM PMID[513642]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 18620.87 nM PMID[513642]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 12050.36 nM PMID[513642]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 17660.38 nM PMID[513642]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 5069.91 nM PMID[513642]
NPT732 Cell Line HOP-18 Homo sapiens GI50 n.a. 16405.9 nM PMID[513642]
NPT10 Individual Protein Geminin Homo sapiens Potency n.a. 6513.1 nM PMID[513640]
NPT477 Individual Protein DNA dC->dU-editing enzyme APOBEC-3G Homo sapiens Potency n.a. 11220.2 nM PMID[513640]
NPT100 Individual Protein Glutaminase kidney isoform, mitochondrial Homo sapiens Potency n.a. 35481.3 nM PMID[513640]
NPT10 Individual Protein Geminin Homo sapiens Potency n.a. 18356.4 nM PMID[513640]
NPT478 Individual Protein Ataxin-2 Homo sapiens Potency n.a. 15848.9 nM PMID[513640]
NPT101 Individual Protein Glucagon-like peptide 1 receptor Homo sapiens Potency n.a. 5623.4 nM PMID[513640]
NPT157 Individual Protein Breast cancer type 1 susceptibility protein Homo sapiens Potency n.a. 35481.3 nM PMID[513640]
NPT1043 Individual Protein Glycoprotein hormones alpha chain Homo sapiens Potency n.a. 5011.9 nM PMID[513640]
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens EC50 = 50000.0 nM PMID[513643]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 5173.5 nM PMID[513639]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 2310.9 nM PMID[513640]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 5804.8 nM PMID[513639]
NPT1283 Individual Protein Paired box protein Pax-8 Homo sapiens AC50 = 8810.0 nM PMID[513644]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 9200.0 nM PMID[513640]
NPT535 Individual Protein Parathyroid hormone receptor Homo sapiens Potency n.a. 8912.5 nM PMID[513640]
NPT2 Others Unspecified Potency = 31622.8 nM PMID[513639]
NPT93 Individual Protein Survival motor neuron protein Homo sapiens Potency = 35481.3 nM PMID[513639]
NPT792 Individual Protein Arachidonate 15-lipoxygenase Homo sapiens Potency = 31622.8 nM PMID[513639]
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 39810.7 nM PMID[513639]
NPT2 Others Unspecified Potency = 28183.8 nM PMID[513639]
NPT2 Others Unspecified Potency n.a. 23109.3 nM PMID[513640]
NPT2 Others Unspecified Potency n.a. 5804.8 nM PMID[513640]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 7375.3 nM PMID[513640]
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency n.a. 15848.9 nM PMID[513640]
NPT2 Others Unspecified Potency n.a. 1995.3 nM PMID[513640]
NPT698 Individual Protein Regulator of G-protein signaling 4 Homo sapiens Potency n.a. 89125.1 nM PMID[513640]
NPT2 Others Unspecified Potency n.a. 8912.5 nM PMID[513640]
NPT2 Others Unspecified Potency n.a. 10000.0 nM PMID[513640]
NPT2 Others Unspecified Potency n.a. 11582.1 nM PMID[513640]
NPT861 Individual Protein Isocitrate dehydrogenase [NADP] cytoplasmic Homo sapiens Potency n.a. 9200.0 nM PMID[513640]
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 20.35 % PMID[513645]
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens IC50 = 4073.8 nM PMID[513645]
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Ki = 3150.0 nM PMID[513645]
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 4.068 % PMID[513645]
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens IC50 = 2630.27 nM PMID[513645]
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Ki = 1430.0 nM PMID[513645]
NPT2 Others Unspecified Potency n.a. 8912.5 nM PMID[513639]
NPT2 Others Unspecified Potency n.a. 12589.3 nM PMID[513639]
NPT2 Others Unspecified Potency n.a. 19952.6 nM PMID[513639]
NPT2 Others Unspecified Potency n.a. 12589.3 nM PMID[513640]

☑ 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 NPC135784 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
0.9375 High Similarity NPC201967
0.9278 High Similarity NPC130193
0.9109 High Similarity NPC95178
0.9109 High Similarity NPC69332
0.9109 High Similarity NPC29989
0.9062 High Similarity NPC151715
0.9053 High Similarity NPC45040
0.9029 High Similarity NPC88141
0.9 High Similarity NPC68269
0.8969 High Similarity NPC26244
0.8958 High Similarity NPC181709
0.8942 High Similarity NPC21162
0.8922 High Similarity NPC70843
0.8911 High Similarity NPC120693
0.8911 High Similarity NPC261573
0.8911 High Similarity NPC8931
0.8878 High Similarity NPC473388
0.8866 High Similarity NPC128062
0.8776 High Similarity NPC274678
0.8738 High Similarity NPC188677
0.87 High Similarity NPC51333
0.87 High Similarity NPC132078
0.87 High Similarity NPC216468
0.87 High Similarity NPC78119
0.8687 High Similarity NPC292730
0.8687 High Similarity NPC132271
0.8687 High Similarity NPC216520
0.8687 High Similarity NPC82664
0.8679 High Similarity NPC470355
0.8679 High Similarity NPC297657
0.8673 High Similarity NPC32977
0.8673 High Similarity NPC81010
0.8627 High Similarity NPC470202
0.8614 High Similarity NPC213730
0.8611 High Similarity NPC285350
0.8598 High Similarity NPC228988
0.8586 High Similarity NPC286006
0.8585 High Similarity NPC116842
0.8585 High Similarity NPC183700
0.8571 High Similarity NPC17525
0.8571 High Similarity NPC206341
0.8532 High Similarity NPC322197
0.8532 High Similarity NPC23402
0.8529 High Similarity NPC91461
0.8529 High Similarity NPC40258
0.8529 High Similarity NPC7686
0.8529 High Similarity NPC472585
0.8515 High Similarity NPC92730
0.8491 Intermediate Similarity NPC79543
0.8485 Intermediate Similarity NPC76938
0.8476 Intermediate Similarity NPC260952
0.8476 Intermediate Similarity NPC141523
0.8462 Intermediate Similarity NPC303141
0.8462 Intermediate Similarity NPC243677
0.8454 Intermediate Similarity NPC258219
0.8454 Intermediate Similarity NPC123273
0.8454 Intermediate Similarity NPC280347
0.8454 Intermediate Similarity NPC318325
0.8454 Intermediate Similarity NPC177420
0.8454 Intermediate Similarity NPC242240
0.8447 Intermediate Similarity NPC168829
0.8438 Intermediate Similarity NPC23167
0.8421 Intermediate Similarity NPC175313
0.8416 Intermediate Similarity NPC225464
0.8416 Intermediate Similarity NPC260000
0.8411 Intermediate Similarity NPC222905
0.8411 Intermediate Similarity NPC321252
0.8411 Intermediate Similarity NPC252544
0.8407 Intermediate Similarity NPC71870
0.84 Intermediate Similarity NPC32714
0.84 Intermediate Similarity NPC246679
0.8384 Intermediate Similarity NPC271440
0.8367 Intermediate Similarity NPC55561
0.8367 Intermediate Similarity NPC300017
0.8365 Intermediate Similarity NPC288411
0.8351 Intermediate Similarity NPC113460
0.8351 Intermediate Similarity NPC25493
0.8333 Intermediate Similarity NPC268388
0.8333 Intermediate Similarity NPC177576
0.8333 Intermediate Similarity NPC197783
0.8333 Intermediate Similarity NPC280869
0.8318 Intermediate Similarity NPC95172
0.8317 Intermediate Similarity NPC283711
0.8316 Intermediate Similarity NPC265146
0.8304 Intermediate Similarity NPC249435
0.8302 Intermediate Similarity NPC226699
0.8288 Intermediate Similarity NPC28951
0.8288 Intermediate Similarity NPC61062
0.8288 Intermediate Similarity NPC325646
0.8288 Intermediate Similarity NPC277394
0.8288 Intermediate Similarity NPC471936
0.8288 Intermediate Similarity NPC299252
0.8288 Intermediate Similarity NPC19290
0.8286 Intermediate Similarity NPC233396
0.8286 Intermediate Similarity NPC154899
0.8286 Intermediate Similarity NPC474839
0.8286 Intermediate Similarity NPC138942
0.8283 Intermediate Similarity NPC304541
0.8257 Intermediate Similarity NPC51698
0.8257 Intermediate Similarity NPC286222
0.8252 Intermediate Similarity NPC253746
0.8252 Intermediate Similarity NPC294741
0.8241 Intermediate Similarity NPC296683
0.8241 Intermediate Similarity NPC63345
0.8235 Intermediate Similarity NPC32674
0.8229 Intermediate Similarity NPC248817
0.8224 Intermediate Similarity NPC470039
0.8224 Intermediate Similarity NPC11554
0.8218 Intermediate Similarity NPC257182
0.8208 Intermediate Similarity NPC135464
0.8208 Intermediate Similarity NPC6984
0.8208 Intermediate Similarity NPC92623
0.8208 Intermediate Similarity NPC113457
0.8208 Intermediate Similarity NPC271274
0.82 Intermediate Similarity NPC138117
0.82 Intermediate Similarity NPC325292
0.819 Intermediate Similarity NPC79672
0.819 Intermediate Similarity NPC471511
0.819 Intermediate Similarity NPC30506
0.819 Intermediate Similarity NPC12824
0.819 Intermediate Similarity NPC119860
0.8182 Intermediate Similarity NPC192
0.8163 Intermediate Similarity NPC104216
0.8155 Intermediate Similarity NPC245561
0.8148 Intermediate Similarity NPC471954
0.8148 Intermediate Similarity NPC306045
0.8148 Intermediate Similarity NPC265211
0.8148 Intermediate Similarity NPC75272
0.8144 Intermediate Similarity NPC155393
0.8125 Intermediate Similarity NPC124436
0.812 Intermediate Similarity NPC164014
0.8119 Intermediate Similarity NPC27323
0.8119 Intermediate Similarity NPC316301
0.8113 Intermediate Similarity NPC239291
0.81 Intermediate Similarity NPC270547
0.81 Intermediate Similarity NPC204210
0.81 Intermediate Similarity NPC155908
0.8095 Intermediate Similarity NPC304638
0.8087 Intermediate Similarity NPC236520
0.8087 Intermediate Similarity NPC294361
0.8081 Intermediate Similarity NPC98772
0.8077 Intermediate Similarity NPC52472
0.8061 Intermediate Similarity NPC184169
0.8061 Intermediate Similarity NPC307235
0.8061 Intermediate Similarity NPC407
0.8058 Intermediate Similarity NPC140619
0.8056 Intermediate Similarity NPC262365
0.8056 Intermediate Similarity NPC317305
0.8056 Intermediate Similarity NPC61885
0.8056 Intermediate Similarity NPC63698
0.8053 Intermediate Similarity NPC278652
0.8039 Intermediate Similarity NPC313650
0.8039 Intermediate Similarity NPC8392
0.8037 Intermediate Similarity NPC248904
0.8037 Intermediate Similarity NPC54765
0.8036 Intermediate Similarity NPC296526
0.802 Intermediate Similarity NPC210497
0.802 Intermediate Similarity NPC94139
0.802 Intermediate Similarity NPC3358
0.802 Intermediate Similarity NPC162314
0.802 Intermediate Similarity NPC306884
0.802 Intermediate Similarity NPC147284
0.8019 Intermediate Similarity NPC52087
0.8019 Intermediate Similarity NPC327811
0.8019 Intermediate Similarity NPC323810
0.8019 Intermediate Similarity NPC254965
0.8019 Intermediate Similarity NPC241891
0.8018 Intermediate Similarity NPC242136
0.8017 Intermediate Similarity NPC120545
0.8 Intermediate Similarity NPC159525
0.8 Intermediate Similarity NPC51015
0.8 Intermediate Similarity NPC212718
0.8 Intermediate Similarity NPC100340
0.8 Intermediate Similarity NPC143659
0.8 Intermediate Similarity NPC114682
0.8 Intermediate Similarity NPC12221
0.8 Intermediate Similarity NPC95716
0.8 Intermediate Similarity NPC139946
0.8 Intermediate Similarity NPC300478
0.7983 Intermediate Similarity NPC35341
0.7983 Intermediate Similarity NPC283508
0.7982 Intermediate Similarity NPC184527
0.7982 Intermediate Similarity NPC55617
0.7982 Intermediate Similarity NPC62258
0.7982 Intermediate Similarity NPC254833
0.7982 Intermediate Similarity NPC228343
0.7981 Intermediate Similarity NPC128723
0.7981 Intermediate Similarity NPC275104
0.798 Intermediate Similarity NPC27974
0.7965 Intermediate Similarity NPC128249
0.7963 Intermediate Similarity NPC34715
0.7963 Intermediate Similarity NPC228737
0.7949 Intermediate Similarity NPC86900
0.7949 Intermediate Similarity NPC68167
0.7949 Intermediate Similarity NPC91478
0.7944 Intermediate Similarity NPC13495
0.7944 Intermediate Similarity NPC99557
0.7944 Intermediate Similarity NPC219286
0.7944 Intermediate Similarity NPC127676
0.7944 Intermediate Similarity NPC134829

  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 NPC135784 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
0.8969 High Similarity NPD2859 Approved
0.8969 High Similarity NPD2860 Approved
0.8866 High Similarity NPD2933 Approved
0.8866 High Similarity NPD2934 Approved
0.87 High Similarity NPD3020 Approved
0.8125 Intermediate Similarity NPD111 Approved
0.8119 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.7982 Intermediate Similarity NPD3021 Approved
0.7982 Intermediate Similarity NPD3022 Approved
0.7905 Intermediate Similarity NPD1242 Phase 1
0.7845 Intermediate Similarity NPD2932 Approved
0.783 Intermediate Similarity NPD846 Approved
0.783 Intermediate Similarity NPD940 Approved
0.7736 Intermediate Similarity NPD3028 Approved
0.7692 Intermediate Similarity NPD1809 Phase 2
0.7692 Intermediate Similarity NPD3019 Approved
0.7692 Intermediate Similarity NPD844 Approved
0.767 Intermediate Similarity NPD845 Approved
0.7636 Intermediate Similarity NPD2342 Discontinued
0.7636 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.7619 Intermediate Similarity NPD288 Approved
0.757 Intermediate Similarity NPD289 Clinical (unspecified phase)
0.7563 Intermediate Similarity NPD1201 Approved
0.7544 Intermediate Similarity NPD2228 Approved
0.7544 Intermediate Similarity NPD2229 Approved
0.7544 Intermediate Similarity NPD2234 Approved
0.7523 Intermediate Similarity NPD1237 Approved
0.75 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7459 Intermediate Similarity NPD1164 Approved
0.7459 Intermediate Similarity NPD1470 Approved
0.7458 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.7456 Intermediate Similarity NPD5535 Approved
0.744 Intermediate Similarity NPD3764 Approved
0.7438 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7395 Intermediate Similarity NPD5238 Clinical (unspecified phase)
0.7395 Intermediate Similarity NPD2286 Discontinued
0.7391 Intermediate Similarity NPD1241 Discontinued
0.7387 Intermediate Similarity NPD968 Approved
0.7373 Intermediate Similarity NPD3091 Approved
0.7364 Intermediate Similarity NPD9608 Approved
0.7364 Intermediate Similarity NPD9610 Approved
0.7345 Intermediate Similarity NPD5451 Approved
0.7345 Intermediate Similarity NPD4750 Phase 3
0.7311 Intermediate Similarity NPD4093 Discontinued
0.7304 Intermediate Similarity NPD7635 Approved
0.7265 Intermediate Similarity NPD256 Approved
0.7265 Intermediate Similarity NPD255 Approved
0.7257 Intermediate Similarity NPD9266 Approved
0.7257 Intermediate Similarity NPD74 Approved
0.725 Intermediate Similarity NPD4059 Approved
0.7232 Intermediate Similarity NPD3134 Approved
0.7227 Intermediate Similarity NPD1548 Phase 1
0.7227 Intermediate Similarity NPD9545 Approved
0.7227 Intermediate Similarity NPD5303 Approved
0.7227 Intermediate Similarity NPD5304 Approved
0.7213 Intermediate Similarity NPD3972 Approved
0.7193 Intermediate Similarity NPD9380 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD1792 Phase 2
0.719 Intermediate Similarity NPD3847 Discontinued
0.7188 Intermediate Similarity NPD1240 Approved
0.7188 Intermediate Similarity NPD943 Approved
0.7179 Intermediate Similarity NPD1476 Clinical (unspecified phase)
0.7177 Intermediate Similarity NPD2797 Approved
0.7168 Intermediate Similarity NPD9267 Approved
0.7168 Intermediate Similarity NPD9263 Approved
0.7168 Intermediate Similarity NPD9264 Approved
0.7158 Intermediate Similarity NPD9087 Approved
0.7154 Intermediate Similarity NPD6582 Phase 2
0.7154 Intermediate Similarity NPD4659 Approved
0.7154 Intermediate Similarity NPD6583 Phase 3
0.7143 Intermediate Similarity NPD5536 Phase 2
0.7131 Intermediate Similarity NPD1535 Discovery
0.7131 Intermediate Similarity NPD1610 Phase 2
0.7131 Intermediate Similarity NPD422 Phase 1
0.7131 Intermediate Similarity NPD3092 Approved
0.712 Intermediate Similarity NPD2798 Approved
0.7107 Intermediate Similarity NPD4589 Approved
0.7107 Intermediate Similarity NPD4626 Approved
0.7105 Intermediate Similarity NPD2684 Approved
0.7099 Intermediate Similarity NPD1510 Phase 2
0.7097 Intermediate Similarity NPD1876 Approved
0.709 Intermediate Similarity NPD3750 Approved
0.7083 Intermediate Similarity NPD1894 Discontinued
0.708 Intermediate Similarity NPD1445 Approved
0.708 Intermediate Similarity NPD1444 Approved
0.7077 Intermediate Similarity NPD1607 Approved
0.7073 Intermediate Similarity NPD1481 Phase 2
0.7069 Intermediate Similarity NPD228 Approved
0.7069 Intermediate Similarity NPD6124 Clinical (unspecified phase)
0.7064 Intermediate Similarity NPD9273 Approved
0.7063 Intermediate Similarity NPD5736 Approved
0.7059 Intermediate Similarity NPD9493 Approved
0.7059 Intermediate Similarity NPD9568 Approved
0.7049 Intermediate Similarity NPD3026 Approved
0.7049 Intermediate Similarity NPD3023 Approved
0.7041 Intermediate Similarity NPD9088 Approved
0.704 Intermediate Similarity NPD4339 Clinical (unspecified phase)
0.704 Intermediate Similarity NPD4103 Phase 2
0.704 Intermediate Similarity NPD4104 Clinical (unspecified phase)
0.7031 Intermediate Similarity NPD3268 Approved
0.7025 Intermediate Similarity NPD3024 Approved
0.7025 Intermediate Similarity NPD3025 Approved
0.7018 Intermediate Similarity NPD1358 Approved
0.7016 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7009 Intermediate Similarity NPD9377 Approved
0.7009 Intermediate Similarity NPD9379 Approved
0.7 Intermediate Similarity NPD2066 Phase 3
0.6992 Remote Similarity NPD2344 Approved
0.6992 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6991 Remote Similarity NPD9697 Approved
0.6984 Remote Similarity NPD6584 Phase 3
0.6975 Remote Similarity NPD6671 Approved
0.697 Remote Similarity NPD3299 Clinical (unspecified phase)
0.697 Remote Similarity NPD1509 Clinical (unspecified phase)
0.6967 Remote Similarity NPD5846 Approved
0.6967 Remote Similarity NPD3095 Discontinued
0.6967 Remote Similarity NPD6516 Phase 2
0.6964 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6964 Remote Similarity NPD1929 Approved
0.6964 Remote Similarity NPD1930 Approved
0.6963 Remote Similarity NPD8166 Discontinued
0.696 Remote Similarity NPD3225 Approved
0.6957 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6949 Remote Similarity NPD5283 Phase 1
0.6949 Remote Similarity NPD7159 Clinical (unspecified phase)
0.694 Remote Similarity NPD1549 Phase 2
0.6939 Remote Similarity NPD9294 Approved
0.6935 Remote Similarity NPD4878 Approved
0.6935 Remote Similarity NPD2561 Approved
0.6935 Remote Similarity NPD2562 Approved
0.6929 Remote Similarity NPD2861 Phase 2
0.6929 Remote Similarity NPD4208 Discontinued
0.6917 Remote Similarity NPD5406 Approved
0.6917 Remote Similarity NPD5408 Approved
0.6917 Remote Similarity NPD5405 Approved
0.6917 Remote Similarity NPD5404 Approved
0.6917 Remote Similarity NPD2935 Discontinued
0.6911 Remote Similarity NPD3421 Phase 3
0.6905 Remote Similarity NPD3094 Phase 2
0.6905 Remote Similarity NPD1203 Approved
0.6903 Remote Similarity NPD5909 Discontinued
0.6899 Remote Similarity NPD2313 Discontinued
0.6891 Remote Similarity NPD5951 Approved
0.6889 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6887 Remote Similarity NPD9256 Approved
0.6887 Remote Similarity NPD9258 Approved
0.6885 Remote Similarity NPD1651 Approved
0.6875 Remote Similarity NPD4908 Phase 1
0.6866 Remote Similarity NPD7266 Discontinued
0.6866 Remote Similarity NPD1552 Clinical (unspecified phase)
0.6866 Remote Similarity NPD1550 Clinical (unspecified phase)
0.6864 Remote Similarity NPD7843 Approved
0.6855 Remote Similarity NPD5350 Clinical (unspecified phase)
0.6855 Remote Similarity NPD5351 Clinical (unspecified phase)
0.6852 Remote Similarity NPD1202 Approved
0.6852 Remote Similarity NPD5122 Clinical (unspecified phase)
0.685 Remote Similarity NPD7451 Discontinued
0.6846 Remote Similarity NPD6663 Approved
0.6842 Remote Similarity NPD2799 Discontinued
0.6829 Remote Similarity NPD2667 Approved
0.6829 Remote Similarity NPD1751 Approved
0.6829 Remote Similarity NPD2668 Approved
0.6825 Remote Similarity NPD5311 Approved
0.6825 Remote Similarity NPD5310 Approved
0.6825 Remote Similarity NPD1283 Approved
0.6822 Remote Similarity NPD7095 Approved
0.6814 Remote Similarity NPD9261 Approved
0.6814 Remote Similarity NPD9500 Approved
0.6814 Remote Similarity NPD4656 Approved
0.6814 Remote Similarity NPD4658 Approved
0.6803 Remote Similarity NPD7330 Discontinued
0.6797 Remote Similarity NPD4212 Discontinued
0.6794 Remote Similarity NPD4060 Phase 1
0.6788 Remote Similarity NPD2309 Approved
0.6777 Remote Similarity NPD7325 Clinical (unspecified phase)
0.6772 Remote Similarity NPD3055 Approved
0.6772 Remote Similarity NPD3267 Approved
0.6772 Remote Similarity NPD3266 Approved
0.6772 Remote Similarity NPD3053 Approved
0.6769 Remote Similarity NPD6798 Discontinued
0.6769 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6765 Remote Similarity NPD9089 Approved
0.675 Remote Similarity NPD9281 Approved
0.675 Remote Similarity NPD475 Phase 2
0.6748 Remote Similarity NPD5691 Approved
0.6746 Remote Similarity NPD1755 Approved
0.6744 Remote Similarity NPD4207 Discontinued
0.6744 Remote Similarity NPD1529 Clinical (unspecified phase)
0.6742 Remote Similarity NPD4340 Discontinued
0.6735 Remote Similarity NPD9716 Approved
0.6726 Remote Similarity NPD1932 Approved
0.6723 Remote Similarity NPD821 Approved
0.6721 Remote Similarity NPD856 Approved
0.6721 Remote Similarity NPD16 Approved
0.6721 Remote Similarity NPD318 Approved
0.6721 Remote Similarity NPD317 Approved
0.6716 Remote Similarity NPD4308 Phase 3
0.6716 Remote Similarity NPD3748 Approved
0.6715 Remote Similarity NPD7003 Approved
0.6699 Remote Similarity NPD3971 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