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: NPC84268

*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
NPT3517 Individual Protein Nitric oxide synthase, inducible Homo sapiens IC50 = 1900.0 nM PMID[507525]
NPT3974 Individual Protein Nitric-oxide synthase, endothelial Homo sapiens IC50 = 2800.0 nM PMID[507525]
NPT3569 Individual Protein Nitric-oxide synthase, brain Homo sapiens IC50 = 4800.0 nM PMID[507525]
NPT2965 Individual Protein Tyrosine-protein kinase TEC Mus musculus Kd > 4000000.0 nM PMID[507531]
NPT269 Individual Protein Nitric-oxide synthase, brain Rattus norvegicus IC50 = 8700.0 nM PMID[507532]
NPT3569 Individual Protein Nitric-oxide synthase, brain Homo sapiens IC50 = 7200.0 nM PMID[507532]
NPT269 Individual Protein Nitric-oxide synthase, brain Rattus norvegicus IC50 = 9300.0 nM PMID[507532]
NPT3974 Individual Protein Nitric-oxide synthase, endothelial Homo sapiens Activity = 94.0 % PMID[507533]
NPT3517 Individual Protein Nitric oxide synthase, inducible Homo sapiens Activity = 95.0 % PMID[507533]
NPT3569 Individual Protein Nitric-oxide synthase, brain Homo sapiens Activity = 72.0 % PMID[507533]
NPT1217 Individual Protein Botulinum neurotoxin type A Clostridium botulinum IC50 = 1800.0 nM PMID[507538]
NPT2 Others Unspecified Potency n.a. 370.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 14624.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 58715.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 32739.8 nM PubChem BioAssay data set
NPT3541 Protein Family Phosphatidylinositol 4-kinase, PI4K Homo sapiens IC50 = 7100.0 nM PMID[507524]
NPT22974 SELECTIVITY GROUP Nitric oxide sythases; iNOS & nNOS Homo sapiens Selectivity = 1.5 n.a. PMID[507525]
NPT22974 SELECTIVITY GROUP Nitric oxide sythases; iNOS & nNOS Homo sapiens Selectivity = 2.5 n.a. PMID[507525]
NPT35 Others n.a. Dissociation constant = 6.82 n.a. PMID[507526]
NPT35 Others n.a. pKA = -7.6 n.a. PMID[507527]
NPT35 Others n.a. pKa = 7.0 n.a. PMID[507528]
NPT413 Protein Complex Neuronal acetylcholine receptor Rattus norvegicus Kd = 200000.0 nM PMID[507529]
NPT413 Protein Complex Neuronal acetylcholine receptor Rattus norvegicus Kd = 34000000.0 nM PMID[507529]
NPT413 Protein Complex Neuronal acetylcholine receptor Rattus norvegicus Enhancement = 20.0 % PMID[507529]
NPT413 Protein Complex Neuronal acetylcholine receptor Rattus norvegicus Inhibition = 378.0 % PMID[507529]
NPT413 Protein Complex Neuronal acetylcholine receptor Rattus norvegicus Mean enhancement of binding = 12.4 n.a. PMID[507529]
NPT35 Others n.a. Kd = 200000000.0 nM PMID[507530]
NPT5484 Protein Complex DNA gyrase Staphylococcus aureus MNEC > 250.0 ug ml-1 PMID[507530]
NPT35 Others n.a. pKa = 6.86 n.a. PMID[507531]
NPT2 Others Unspecified Ratio IC50 = 0.8 n.a. PMID[507532]
NPT2 Others Unspecified Ratio IC50 = 1.1 n.a. PMID[507532]
NPT35 Others n.a. pKa = 6.71 n.a. PMID[507534]
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 > 20000.0 nM PMID[507534]
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC90 > 20.0 uM PMID[507534]
NPT2 Others Unspecified Ratio CC50/EC50 < 10.0 n.a. PMID[507534]
NPT918 Individual Protein Heat shock protein HSP 90-alpha Homo sapiens Kd > 1000.0 nM PMID[507535]
NPT35 Others n.a. pKa = 6.71 n.a. PMID[507536]
NPT317 Uncleic Acid Nucleic Acid IC50 > 20000000.0 nM PMID[507537]
NPT26544 SINGLE PROTEIN Neutrophil cytosol factor 1 Homo sapiens Ki > 2000000.0 nM PMID[507539]
NPT26544 SINGLE PROTEIN Neutrophil cytosol factor 1 Homo sapiens Rmax < 20.0 % PMID[507539]

☑ 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 NPC84268 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
0.8704 High Similarity NPC83987
0.8246 Intermediate Similarity NPC76540
0.8246 Intermediate Similarity NPC231655
0.8051 Intermediate Similarity NPC235843
0.8034 Intermediate Similarity NPC27802
0.7833 Intermediate Similarity NPC473901
0.7717 Intermediate Similarity NPC27740
0.7656 Intermediate Similarity NPC146373
0.7656 Intermediate Similarity NPC166424
0.7656 Intermediate Similarity NPC245244
0.7581 Intermediate Similarity NPC471402
0.7581 Intermediate Similarity NPC240136
0.7581 Intermediate Similarity NPC297486
0.7576 Intermediate Similarity NPC471322
0.7576 Intermediate Similarity NPC101165
0.752 Intermediate Similarity NPC143603
0.752 Intermediate Similarity NPC91958
0.7481 Intermediate Similarity NPC89490
0.748 Intermediate Similarity NPC182570
0.748 Intermediate Similarity NPC265605
0.748 Intermediate Similarity NPC48564
0.746 Intermediate Similarity NPC11863
0.7424 Intermediate Similarity NPC329896
0.7424 Intermediate Similarity NPC475105
0.7424 Intermediate Similarity NPC475090
0.7405 Intermediate Similarity NPC306397
0.7368 Intermediate Similarity NPC282398
0.7364 Intermediate Similarity NPC290094
0.7308 Intermediate Similarity NPC476322
0.7287 Intermediate Similarity NPC56856
0.7241 Intermediate Similarity NPC213774
0.7231 Intermediate Similarity NPC46358
0.7197 Intermediate Similarity NPC135488
0.7197 Intermediate Similarity NPC169625
0.7197 Intermediate Similarity NPC202957
0.7143 Intermediate Similarity NPC471313
0.7143 Intermediate Similarity NPC471311
0.7143 Intermediate Similarity NPC212125
0.7132 Intermediate Similarity NPC330326
0.7121 Intermediate Similarity NPC151489
0.7037 Intermediate Similarity NPC476131
0.7023 Intermediate Similarity NPC329825
0.7015 Intermediate Similarity NPC165370
0.6985 Remote Similarity NPC69914
0.6963 Remote Similarity NPC313823
0.6963 Remote Similarity NPC471589
0.6959 Remote Similarity NPC120070
0.6934 Remote Similarity NPC82295
0.6934 Remote Similarity NPC324611
0.6861 Remote Similarity NPC315320
0.6857 Remote Similarity NPC96102
0.6853 Remote Similarity NPC476454
0.6815 Remote Similarity NPC317054
0.6812 Remote Similarity NPC256893
0.6812 Remote Similarity NPC174421
0.681 Remote Similarity NPC196580
0.6809 Remote Similarity NPC105127
0.6809 Remote Similarity NPC84911
0.6781 Remote Similarity NPC143872
0.6763 Remote Similarity NPC322488
0.6738 Remote Similarity NPC328029
0.6738 Remote Similarity NPC261195
0.6738 Remote Similarity NPC29702
0.6738 Remote Similarity NPC29886
0.6713 Remote Similarity NPC73767
0.6713 Remote Similarity NPC110126
0.669 Remote Similarity NPC314102
0.669 Remote Similarity NPC471312
0.669 Remote Similarity NPC65408
0.669 Remote Similarity NPC251722
0.6667 Remote Similarity NPC469779
0.6667 Remote Similarity NPC469761
0.6667 Remote Similarity NPC469780
0.6667 Remote Similarity NPC279081
0.6667 Remote Similarity NPC469767
0.6667 Remote Similarity NPC63545
0.6667 Remote Similarity NPC470204
0.6667 Remote Similarity NPC230002
0.6667 Remote Similarity NPC14223
0.6667 Remote Similarity NPC469783
0.6667 Remote Similarity NPC469768
0.6667 Remote Similarity NPC469784
0.6623 Remote Similarity NPC253687
0.6623 Remote Similarity NPC470203
0.6622 Remote Similarity NPC201380
0.6622 Remote Similarity NPC469811
0.6622 Remote Similarity NPC179787
0.6621 Remote Similarity NPC469766
0.662 Remote Similarity NPC216159
0.6597 Remote Similarity NPC316811
0.6597 Remote Similarity NPC315348
0.6597 Remote Similarity NPC32002
0.6577 Remote Similarity NPC321911
0.6575 Remote Similarity NPC190296
0.6573 Remote Similarity NPC114310
0.6558 Remote Similarity NPC122141
0.6549 Remote Similarity NPC291517
0.6549 Remote Similarity NPC23215
0.6538 Remote Similarity NPC143156
0.6528 Remote Similarity NPC104049
0.6528 Remote Similarity NPC169433
0.649 Remote Similarity NPC470233
0.6486 Remote Similarity NPC314372
0.6486 Remote Similarity NPC467188
0.6486 Remote Similarity NPC159856
0.6458 Remote Similarity NPC125746
0.6458 Remote Similarity NPC150259
0.6449 Remote Similarity NPC75999
0.6447 Remote Similarity NPC325903
0.6443 Remote Similarity NPC288838
0.6438 Remote Similarity NPC318935
0.6429 Remote Similarity NPC71236
0.6419 Remote Similarity NPC471323
0.641 Remote Similarity NPC225018
0.64 Remote Similarity NPC471957
0.64 Remote Similarity NPC105811
0.6392 Remote Similarity NPC49217
0.6376 Remote Similarity NPC204141
0.6376 Remote Similarity NPC86288
0.6364 Remote Similarity NPC476464
0.6333 Remote Similarity NPC316069
0.6323 Remote Similarity NPC469897
0.6323 Remote Similarity NPC236711
0.6319 Remote Similarity NPC198988
0.6316 Remote Similarity NPC105818
0.6316 Remote Similarity NPC24678
0.6316 Remote Similarity NPC53947
0.6316 Remote Similarity NPC148140
0.6309 Remote Similarity NPC230085
0.6309 Remote Similarity NPC159630
0.6291 Remote Similarity NPC470111
0.6282 Remote Similarity NPC56765
0.6276 Remote Similarity NPC325252
0.6275 Remote Similarity NPC216713
0.6275 Remote Similarity NPC70406
0.6275 Remote Similarity NPC470823
0.6269 Remote Similarity NPC81561
0.6267 Remote Similarity NPC167400
0.6242 Remote Similarity NPC215584
0.6242 Remote Similarity NPC44773
0.6239 Remote Similarity NPC326364
0.6234 Remote Similarity NPC469763
0.6234 Remote Similarity NPC469765
0.6234 Remote Similarity NPC141926
0.6234 Remote Similarity NPC25008
0.6234 Remote Similarity NPC73952
0.6234 Remote Similarity NPC469786
0.6234 Remote Similarity NPC469760
0.6234 Remote Similarity NPC259644
0.6234 Remote Similarity NPC200214
0.6233 Remote Similarity NPC472288
0.6226 Remote Similarity NPC280864
0.6226 Remote Similarity NPC17751
0.6225 Remote Similarity NPC302159
0.6225 Remote Similarity NPC220523
0.6222 Remote Similarity NPC162689
0.6222 Remote Similarity NPC54102
0.6218 Remote Similarity NPC138018
0.6218 Remote Similarity NPC213914
0.6209 Remote Similarity NPC40070
0.6209 Remote Similarity NPC313889
0.6194 Remote Similarity NPC476297
0.6194 Remote Similarity NPC476219
0.6194 Remote Similarity NPC80597
0.6194 Remote Similarity NPC75540
0.6194 Remote Similarity NPC476566
0.6194 Remote Similarity NPC211572
0.6194 Remote Similarity NPC34844
0.6194 Remote Similarity NPC70922
0.6194 Remote Similarity NPC212376
0.6194 Remote Similarity NPC229055
0.6194 Remote Similarity NPC209362
0.6184 Remote Similarity NPC114209
0.6184 Remote Similarity NPC112741
0.6184 Remote Similarity NPC477974
0.6178 Remote Similarity NPC300238
0.6164 Remote Similarity NPC317105
0.6164 Remote Similarity NPC90723
0.6159 Remote Similarity NPC285731
0.6159 Remote Similarity NPC41174
0.6154 Remote Similarity NPC74357
0.6154 Remote Similarity NPC469785
0.6154 Remote Similarity NPC22079
0.6149 Remote Similarity NPC88097
0.6144 Remote Similarity NPC282531
0.6133 Remote Similarity NPC42483
0.6131 Remote Similarity NPC215519
0.6129 Remote Similarity NPC251391
0.6129 Remote Similarity NPC138842
0.6125 Remote Similarity NPC274229
0.6125 Remote Similarity NPC41333
0.6115 Remote Similarity NPC469762
0.6115 Remote Similarity NPC212742
0.6115 Remote Similarity NPC216643
0.6115 Remote Similarity NPC286427
0.6108 Remote Similarity NPC307191
0.6107 Remote Similarity NPC59084
0.6107 Remote Similarity NPC2949
0.6087 Remote Similarity NPC34300
0.6084 Remote Similarity NPC265710

  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 NPC84268 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
0.8305 Intermediate Similarity NPD269 Clinical (unspecified phase)
0.8246 Intermediate Similarity NPD9099 Clinical (unspecified phase)
0.8246 Intermediate Similarity NPD9098 Phase 3
0.8167 Intermediate Similarity NPD9396 Approved
0.8167 Intermediate Similarity NPD9392 Approved
0.8125 Intermediate Similarity NPD809 Discontinued
0.812 Intermediate Similarity NPD461 Approved
0.8077 Intermediate Similarity NPD2140 Approved
0.8077 Intermediate Similarity NPD2142 Approved
0.8077 Intermediate Similarity NPD2141 Approved
0.7953 Intermediate Similarity NPD1598 Discontinued
0.7903 Intermediate Similarity NPD9598 Discontinued
0.7899 Intermediate Similarity NPD4823 Approved
0.7899 Intermediate Similarity NPD4824 Approved
0.7778 Intermediate Similarity NPD2222 Discontinued
0.7769 Intermediate Similarity NPD264 Clinical (unspecified phase)
0.7714 Intermediate Similarity NPD971 Clinical (unspecified phase)
0.771 Intermediate Similarity NPD9726 Discontinued
0.7705 Intermediate Similarity NPD60 Approved
0.7704 Intermediate Similarity NPD174 Discontinued
0.7692 Intermediate Similarity NPD9305 Clinical (unspecified phase)
0.7581 Intermediate Similarity NPD8840 Approved
0.7578 Intermediate Similarity NPD9357 Approved
0.7554 Intermediate Similarity NPD1366 Approved
0.7554 Intermediate Similarity NPD1365 Approved
0.7554 Intermediate Similarity NPD1364 Approved
0.7538 Intermediate Similarity NPD992 Clinical (unspecified phase)
0.7538 Intermediate Similarity NPD991 Phase 2
0.748 Intermediate Similarity NPD270 Clinical (unspecified phase)
0.748 Intermediate Similarity NPD268 Approved
0.748 Intermediate Similarity NPD271 Approved
0.7462 Intermediate Similarity NPD9583 Approved
0.7447 Intermediate Similarity NPD2110 Approved
0.7405 Intermediate Similarity NPD9080 Approved
0.7394 Intermediate Similarity NPD2102 Approved
0.7394 Intermediate Similarity NPD2104 Approved
0.7343 Intermediate Similarity NPD2466 Phase 3
0.7343 Intermediate Similarity NPD2465 Approved
0.7343 Intermediate Similarity NPD2462 Phase 3
0.7313 Intermediate Similarity NPD803 Phase 1
0.7292 Intermediate Similarity NPD2103 Approved
0.7292 Intermediate Similarity NPD3262 Approved
0.7286 Intermediate Similarity NPD2007 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD162 Approved
0.7273 Intermediate Similarity NPD428 Approved
0.7273 Intermediate Similarity NPD426 Approved
0.7273 Intermediate Similarity NPD427 Approved
0.7266 Intermediate Similarity NPD1395 Clinical (unspecified phase)
0.7192 Intermediate Similarity NPD5358 Clinical (unspecified phase)
0.7181 Intermediate Similarity NPD1015 Phase 2
0.7181 Intermediate Similarity NPD1016 Phase 2
0.7152 Intermediate Similarity NPD2478 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD2119 Approved
0.7143 Intermediate Similarity NPD9284 Approved
0.7143 Intermediate Similarity NPD2118 Approved
0.7132 Intermediate Similarity NPD9100 Approved
0.7123 Intermediate Similarity NPD491 Approved
0.7122 Intermediate Similarity NPD852 Discontinued
0.7113 Intermediate Similarity NPD1988 Phase 1
0.7095 Intermediate Similarity NPD5300 Clinical (unspecified phase)
0.7095 Intermediate Similarity NPD1869 Phase 2
0.709 Intermediate Similarity NPD1095 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD1333 Phase 3
0.7059 Intermediate Similarity NPD2620 Phase 2
0.7059 Intermediate Similarity NPD2619 Clinical (unspecified phase)
0.7042 Intermediate Similarity NPD1427 Clinical (unspecified phase)
0.7007 Intermediate Similarity NPD1917 Discontinued
0.7 Intermediate Similarity NPD4811 Discontinued
0.6985 Remote Similarity NPD715 Phase 3
0.6985 Remote Similarity NPD3476 Approved
0.6985 Remote Similarity NPD3475 Approved
0.6954 Remote Similarity NPD4239 Clinical (unspecified phase)
0.695 Remote Similarity NPD768 Clinical (unspecified phase)
0.6903 Remote Similarity NPD1567 Clinical (unspecified phase)
0.6901 Remote Similarity NPD9599 Approved
0.6894 Remote Similarity NPD748 Clinical (unspecified phase)
0.6894 Remote Similarity NPD5787 Discontinued
0.6884 Remote Similarity NPD1994 Approved
0.6884 Remote Similarity NPD1993 Approved
0.6884 Remote Similarity NPD1995 Approved
0.6879 Remote Similarity NPD2367 Phase 2
0.6861 Remote Similarity NPD9207 Approved
0.6861 Remote Similarity NPD9206 Approved
0.6859 Remote Similarity NPD409 Clinical (unspecified phase)
0.6857 Remote Similarity NPD490 Clinical (unspecified phase)
0.6857 Remote Similarity NPD198 Clinical (unspecified phase)
0.6853 Remote Similarity NPD1722 Approved
0.6835 Remote Similarity NPD4030 Approved
0.6835 Remote Similarity NPD3944 Approved
0.6835 Remote Similarity NPD4028 Approved
0.6835 Remote Similarity NPD4029 Approved
0.6835 Remote Similarity NPD3942 Approved
0.6792 Remote Similarity NPD2930 Clinical (unspecified phase)
0.6786 Remote Similarity NPD272 Approved
0.6774 Remote Similarity NPD9582 Phase 3
0.6763 Remote Similarity NPD1627 Clinical (unspecified phase)
0.6738 Remote Similarity NPD792 Discontinued
0.6738 Remote Similarity NPD206 Clinical (unspecified phase)
0.6732 Remote Similarity NPD418 Approved
0.6713 Remote Similarity NPD786 Approved
0.671 Remote Similarity NPD5611 Phase 2
0.6709 Remote Similarity NPD2928 Phase 2
0.669 Remote Similarity NPD3717 Discontinued
0.669 Remote Similarity NPD200 Phase 2
0.669 Remote Similarity NPD201 Phase 2
0.669 Remote Similarity NPD9506 Approved
0.6689 Remote Similarity NPD2748 Clinical (unspecified phase)
0.6688 Remote Similarity NPD5925 Phase 1
0.6687 Remote Similarity NPD1167 Phase 3
0.6667 Remote Similarity NPD165 Phase 2
0.6667 Remote Similarity NPD2333 Discontinued
0.6646 Remote Similarity NPD1599 Approved
0.6644 Remote Similarity NPD5671 Approved
0.6643 Remote Similarity NPD1380 Discovery
0.6643 Remote Similarity NPD203 Clinical (unspecified phase)
0.6623 Remote Similarity NPD8026 Phase 1
0.6605 Remote Similarity NPD4649 Clinical (unspecified phase)
0.6604 Remote Similarity NPD2829 Clinical (unspecified phase)
0.6603 Remote Similarity NPD1601 Approved
0.6603 Remote Similarity NPD438 Approved
0.6603 Remote Similarity NPD439 Approved
0.6597 Remote Similarity NPD2071 Approved
0.6597 Remote Similarity NPD945 Clinical (unspecified phase)
0.6597 Remote Similarity NPD2073 Approved
0.6597 Remote Similarity NPD4804 Approved
0.6597 Remote Similarity NPD2069 Approved
0.6597 Remote Similarity NPD2075 Approved
0.6597 Remote Similarity NPD2074 Approved
0.6597 Remote Similarity NPD2070 Approved
0.6597 Remote Similarity NPD2072 Approved
0.6597 Remote Similarity NPD2068 Approved
0.6594 Remote Similarity NPD1031 Discontinued
0.6585 Remote Similarity NPD4298 Clinical (unspecified phase)
0.6585 Remote Similarity NPD2724 Phase 1
0.6584 Remote Similarity NPD3341 Clinical (unspecified phase)
0.6562 Remote Similarity NPD2406 Clinical (unspecified phase)
0.6562 Remote Similarity NPD2864 Phase 1
0.6562 Remote Similarity NPD2751 Phase 1
0.6552 Remote Similarity NPD1649 Discontinued
0.6545 Remote Similarity NPD2872 Phase 2
0.6538 Remote Similarity NPD1313 Approved
0.6528 Remote Similarity NPD9076 Clinical (unspecified phase)
0.6528 Remote Similarity NPD2896 Discontinued
0.6522 Remote Similarity NPD7111 Discontinued
0.6522 Remote Similarity NPD2931 Phase 1
0.6516 Remote Similarity NPD2480 Clinical (unspecified phase)
0.651 Remote Similarity NPD4703 Approved
0.651 Remote Similarity NPD4702 Approved
0.6507 Remote Similarity NPD4805 Approved
0.6507 Remote Similarity NPD1383 Phase 3
0.6507 Remote Similarity NPD1382 Phase 2
0.65 Remote Similarity NPD3799 Suspended
0.65 Remote Similarity NPD235 Discontinued
0.649 Remote Similarity NPD4641 Discontinued
0.649 Remote Similarity NPD1257 Approved
0.649 Remote Similarity NPD9343 Clinical (unspecified phase)
0.649 Remote Similarity NPD510 Phase 1
0.6485 Remote Similarity NPD2868 Clinical (unspecified phase)
0.6481 Remote Similarity NPD2084 Discontinued
0.6471 Remote Similarity NPD2927 Phase 3
0.6463 Remote Similarity NPD4510 Discontinued
0.6463 Remote Similarity NPD2006 Phase 2
0.6452 Remote Similarity NPD1728 Clinical (unspecified phase)
0.6447 Remote Similarity NPD3339 Approved
0.6447 Remote Similarity NPD2837 Discontinued
0.6442 Remote Similarity NPD2599 Approved
0.6442 Remote Similarity NPD1928 Discontinued
0.6442 Remote Similarity NPD2601 Approved
0.6442 Remote Similarity NPD2600 Approved
0.6442 Remote Similarity NPD4556 Approved
0.6438 Remote Similarity NPD494 Approved
0.6438 Remote Similarity NPD5324 Clinical (unspecified phase)
0.6438 Remote Similarity NPD107 Approved
0.6438 Remote Similarity NPD1037 Clinical (unspecified phase)
0.6433 Remote Similarity NPD1002 Clinical (unspecified phase)
0.6429 Remote Similarity NPD5686 Approved
0.6429 Remote Similarity NPD5685 Approved
0.642 Remote Similarity NPD2731 Phase 2
0.6419 Remote Similarity NPD3813 Approved
0.6419 Remote Similarity NPD1352 Discontinued
0.6419 Remote Similarity NPD751 Clinical (unspecified phase)
0.6419 Remote Similarity NPD1918 Clinical (unspecified phase)
0.6419 Remote Similarity NPD649 Clinical (unspecified phase)
0.6415 Remote Similarity NPD2875 Clinical (unspecified phase)
0.6405 Remote Similarity NPD975 Approved
0.6405 Remote Similarity NPD2061 Approved
0.6405 Remote Similarity NPD977 Approved
0.6405 Remote Similarity NPD1328 Approved
0.6405 Remote Similarity NPD976 Approved
0.6405 Remote Similarity NPD2165 Phase 1
0.6402 Remote Similarity NPD1570 Approved
0.6402 Remote Similarity NPD5806 Clinical (unspecified phase)
0.6392 Remote Similarity NPD1215 Discontinued
0.6386 Remote Similarity NPD3771 Phase 3
0.638 Remote Similarity NPD3409 Phase 1
0.6376 Remote Similarity NPD175 Clinical (unspecified phase)
0.6375 Remote Similarity NPD6827 Clinical (unspecified phase)
0.6375 Remote Similarity NPD6828 Phase 2
0.637 Remote Similarity NPD758 Approved
0.6369 Remote Similarity NPD6363 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