Structure

Physi-Chem Properties

Molecular Weight:  210.14
Volume:  216.0
LogP:  1.107
LogD:  1.228
LogS:  -1.717
# Rotatable Bonds:  2
TPSA:  49.41
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  4

MedChem Properties

QED Drug-Likeness Score:  0.722
Synthetic Accessibility Score:  3.046
Fsp3:  0.818
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.581
MDCK Permeability:  2.4458437110297382e-05
Pgp-inhibitor:  0.001
Pgp-substrate:  0.006
Human Intestinal Absorption (HIA):  0.005
20% Bioavailability (F20%):  0.002
30% Bioavailability (F30%):  0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.849
Plasma Protein Binding (PPB):  16.104948043823242%
Volume Distribution (VD):  0.722
Pgp-substrate:  71.26298522949219%

ADMET: Metabolism

CYP1A2-inhibitor:  0.027
CYP1A2-substrate:  0.152
CYP2C19-inhibitor:  0.104
CYP2C19-substrate:  0.716
CYP2C9-inhibitor:  0.046
CYP2C9-substrate:  0.868
CYP2D6-inhibitor:  0.013
CYP2D6-substrate:  0.281
CYP3A4-inhibitor:  0.049
CYP3A4-substrate:  0.257

ADMET: Excretion

Clearance (CL):  7.012
Half-life (T1/2):  0.677

ADMET: Toxicity

hERG Blockers:  0.008
Human Hepatotoxicity (H-HT):  0.749
Drug-inuced Liver Injury (DILI):  0.233
AMES Toxicity:  0.015
Rat Oral Acute Toxicity:  0.397
Maximum Recommended Daily Dose:  0.051
Skin Sensitization:  0.169
Carcinogencity:  0.044
Eye Corrosion:  0.004
Eye Irritation:  0.026
Respiratory Toxicity:  0.043

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Similar NPs/Drugs  

  Natural Product: NPC161774

Natural Product ID:  NPC161774
Common Name*:   Cyclo(L-Leu-L-Pro)
IUPAC Name:   (3S,8aS)-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Synonyms:  
Standard InCHIKey:  SZJNCZMRZAUNQT-IUCAKERBSA-N
Standard InCHI:  InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9-/m0/s1
SMILES:  CC(C[C@@H]1N=C(O)[C@H]2N(C1=O)CCC2)C
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL508326
PubChem CID:   7074739
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000264] Organic acids and derivatives
      • [CHEMONTID:0000265] Carboxylic acids and derivatives
        • [CHEMONTID:0000013] Amino acids, peptides, and analogues
          • [CHEMONTID:0000347] Amino acids and derivatives
            • [CHEMONTID:0000060] Alpha amino acids and derivatives

*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
NPO21926 Pseudomonas aeruginosa Species Pseudomonadaceae Bacteria n.a. n.a. n.a. PMID[10556916]
NPO23507 Fissistigma balansae Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[10978218]
NPO1520 Callyspongia pseudoreticulata Species Callyspongiidae Eukaryota n.a. n.a. n.a. PMID[12828480]
NPO24252 Uvaria hamiltonii Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[14552774]
NPO30995 Achromobacter xylosoxidans Species Alcaligenaceae Bacteria n.a. n.a. n.a. PMID[15574949]
NPO23039 Turbo stenogyrus Species Turbinidae Eukaryota n.a. n.a. n.a. PMID[16038534]
NPO21926 Pseudomonas aeruginosa Species Pseudomonadaceae Bacteria n.a. n.a. n.a. PMID[19406895]
NPO21926 Pseudomonas aeruginosa Species Pseudomonadaceae Bacteria n.a. n.a. n.a. PMID[19917748]
NPO21926 Pseudomonas aeruginosa Species Pseudomonadaceae Bacteria n.a. n.a. n.a. PMID[20932054]
NPO997 Peltodon longipes Species Lamiaceae Eukaryota roots Santa Maria, South Brazil 2007-Dec PMID[21775156]
NPO17376 Bacillus amyloliquefaciens Species Bacillaceae Bacteria n.a. n.a. n.a. PMID[23265519]
NPO17376 Bacillus amyloliquefaciens Species Bacillaceae Bacteria n.a. n.a. n.a. PMID[24698790]
NPO21926 Pseudomonas aeruginosa Species Pseudomonadaceae Bacteria n.a. n.a. n.a. PMID[25043228]
NPO21926 Pseudomonas aeruginosa Species Pseudomonadaceae Bacteria n.a. n.a. n.a. PMID[25960261]
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota n.a. n.a. n.a. PMID[26562741]
NPO17376 Bacillus amyloliquefaciens Species Bacillaceae Bacteria n.a. n.a. n.a. PMID[27934031]
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota n.a. n.a. n.a. PMID[29517238]
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota n.a. n.a. n.a. PMID[31625751]
NPO21926 Pseudomonas aeruginosa Species Pseudomonadaceae Bacteria n.a. n.a. n.a. PMID[32603106]
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota n.a. Along the Valencian coast, Spain 2020-Jun&Jul PMID[35161358]
NPO21926 Pseudomonas aeruginosa Species Pseudomonadaceae Bacteria n.a. Antarctic n.a. PMID[8882433]
NPO24252 Uvaria hamiltonii Species Annonaceae Eukaryota leaf and stem n.a. n.a. PMID[9584399]
NPO2853 Eschweilera coriacea Species Lecythidaceae Eukaryota bark Suriname rainforest n.a. PMID[9677272]
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota Herb n.a. n.a. Database[FooDB]
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota n.a. n.a. Database[FooDB]
NPO5665 Ulva pertusa Species Ulvaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5665 Ulva pertusa Species Ulvaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3809 Eucalyptus cladocalyx Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO5665 Ulva pertusa Species Ulvaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO23741 Aspergillus violaceus Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12670 Lactobacillus plantarum Species Lactobacillaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO23713 Helina dubia Species Muscidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21926 Pseudomonas aeruginosa Species Pseudomonadaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO1920 Podocarpus elongata Species Podocarpaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21989 Uvaria tanzaniae Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23277 Lobophora papenfussii Species Dictyotaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6621 Salvadora persica Species Salvadoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24252 Uvaria hamiltonii Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21925 Senecio serra Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23507 Fissistigma balansae Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17526 Entada abyssinica Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23039 Turbo stenogyrus Species Turbinidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28694 Sanguisorba tenuifolia Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24585 Ocotea macropoda Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2853 Eschweilera coriacea Species Lecythidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3809 Eucalyptus cladocalyx Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23819 Baccharis peruviana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO997 Peltodon longipes Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22861 Amansia glomerata Species Rhodomelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1520 Callyspongia pseudoreticulata Species Callyspongiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17376 Bacillus amyloliquefaciens Species Bacillaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO5665 Ulva pertusa Species Ulvaceae Eukaryota n.a. n.a. n.a. Database[UNPD]

☑ 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
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition = 86.2 % PMID[475815]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 1100000.0 nM PMID[475815]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition = 0.0 % PMID[475815]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 18.8 ug.mL-1 PMID[475817]
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC = 15.7 ug.mL-1 PMID[475817]
NPT19 Organism Escherichia coli Escherichia coli MIC > 20.0 ug.mL-1 PMID[475817]
NPT175 Organism Enterococcus faecalis Enterococcus faecalis MIC = 12.5 ug.mL-1 PMID[475818]
NPT1724 Organism Dengue virus Dengue virus EC50 = 11200.0 nM PMID[475819]

☑ 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 NPC161774 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 NPC256312
1.0 High Similarity NPC266888
0.9706 High Similarity NPC209156
0.9701 High Similarity NPC196007
0.9701 High Similarity NPC76297
0.9701 High Similarity NPC214532
0.9306 High Similarity NPC312315
0.9054 High Similarity NPC470783
0.8955 High Similarity NPC128005
0.8955 High Similarity NPC84182
0.8507 High Similarity NPC243964
0.8108 Intermediate Similarity NPC126186
0.8082 Intermediate Similarity NPC470781
0.7821 Intermediate Similarity NPC31756
0.7763 Intermediate Similarity NPC327272
0.7722 Intermediate Similarity NPC476117
0.7722 Intermediate Similarity NPC476243
0.7722 Intermediate Similarity NPC476156
0.7722 Intermediate Similarity NPC476137
0.7662 Intermediate Similarity NPC470782
0.7625 Intermediate Similarity NPC476302
0.7564 Intermediate Similarity NPC59867
0.7442 Intermediate Similarity NPC475801
0.7442 Intermediate Similarity NPC474593
0.7381 Intermediate Similarity NPC477539
0.7356 Intermediate Similarity NPC474576
0.7273 Intermediate Similarity NPC471098
0.7273 Intermediate Similarity NPC173763
0.7273 Intermediate Similarity NPC62263
0.7195 Intermediate Similarity NPC475542
0.7108 Intermediate Similarity NPC84128
0.7108 Intermediate Similarity NPC53858
0.7105 Intermediate Similarity NPC322274
0.6966 Remote Similarity NPC477538
0.6941 Remote Similarity NPC472351
0.6933 Remote Similarity NPC287693
0.6905 Remote Similarity NPC184473
0.6849 Remote Similarity NPC314510
0.6786 Remote Similarity NPC23984
0.6774 Remote Similarity NPC47076
0.6774 Remote Similarity NPC473597
0.6774 Remote Similarity NPC134504
0.675 Remote Similarity NPC320221
0.6706 Remote Similarity NPC6902
0.6632 Remote Similarity NPC475440
0.663 Remote Similarity NPC301010
0.6567 Remote Similarity NPC87359
0.6567 Remote Similarity NPC180402
0.6559 Remote Similarity NPC280066
0.6556 Remote Similarity NPC275715
0.6512 Remote Similarity NPC284456
0.6489 Remote Similarity NPC117829
0.6465 Remote Similarity NPC128303
0.6458 Remote Similarity NPC220234
0.6458 Remote Similarity NPC475758
0.6447 Remote Similarity NPC57420
0.6444 Remote Similarity NPC473495
0.6437 Remote Similarity NPC235078
0.6429 Remote Similarity NPC471097
0.6429 Remote Similarity NPC475149
0.64 Remote Similarity NPC241394
0.6392 Remote Similarity NPC475791
0.6392 Remote Similarity NPC13175
0.6364 Remote Similarity NPC476877
0.6351 Remote Similarity NPC321468
0.6351 Remote Similarity NPC327748
0.6316 Remote Similarity NPC105297
0.6301 Remote Similarity NPC317147
0.63 Remote Similarity NPC323720
0.6289 Remote Similarity NPC475188
0.6286 Remote Similarity NPC471131
0.6286 Remote Similarity NPC322946
0.6267 Remote Similarity NPC329564
0.6267 Remote Similarity NPC327170
0.6263 Remote Similarity NPC5864
0.6263 Remote Similarity NPC301148
0.6263 Remote Similarity NPC124554
0.6238 Remote Similarity NPC476876
0.6238 Remote Similarity NPC475637
0.622 Remote Similarity NPC29326
0.62 Remote Similarity NPC198344
0.6197 Remote Similarity NPC137327
0.6154 Remote Similarity NPC128559
0.6139 Remote Similarity NPC124549
0.6133 Remote Similarity NPC317143
0.6133 Remote Similarity NPC316826
0.6117 Remote Similarity NPC207820
0.6081 Remote Similarity NPC318260
0.6047 Remote Similarity NPC325902
0.6022 Remote Similarity NPC155230
0.6022 Remote Similarity NPC322966
0.5981 Remote Similarity NPC63191
0.5981 Remote Similarity NPC471202
0.5972 Remote Similarity NPC8488
0.5972 Remote Similarity NPC274499
0.5972 Remote Similarity NPC333075
0.5962 Remote Similarity NPC67009
0.5962 Remote Similarity NPC171734
0.5943 Remote Similarity NPC476875
0.5926 Remote Similarity NPC250953
0.5926 Remote Similarity NPC306696
0.5914 Remote Similarity NPC324506
0.5909 Remote Similarity NPC315276
0.5909 Remote Similarity NPC285926
0.5909 Remote Similarity NPC14672
0.5895 Remote Similarity NPC476019
0.5833 Remote Similarity NPC315237
0.5778 Remote Similarity NPC246005
0.5775 Remote Similarity NPC80350
0.5758 Remote Similarity NPC144780
0.5752 Remote Similarity NPC315188
0.575 Remote Similarity NPC160661
0.5747 Remote Similarity NPC329077
0.5727 Remote Similarity NPC296043
0.5714 Remote Similarity NPC34838
0.5714 Remote Similarity NPC292299
0.5714 Remote Similarity NPC254541
0.5714 Remote Similarity NPC469899
0.5702 Remote Similarity NPC200964
0.5682 Remote Similarity NPC191774
0.5676 Remote Similarity NPC321118
0.5676 Remote Similarity NPC316889
0.5676 Remote Similarity NPC329216
0.5663 Remote Similarity NPC15864
0.5657 Remote Similarity NPC469739
0.5647 Remote Similarity NPC315897
0.5641 Remote Similarity NPC263207
0.5614 Remote Similarity NPC160688
0.5612 Remote Similarity NPC38172

  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 NPC161774 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
0.8933 High Similarity NPD2683 Discontinued
0.8077 Intermediate Similarity NPD7763 Phase 2
0.8077 Intermediate Similarity NPD7762 Phase 2
0.7808 Intermediate Similarity NPD620 Approved
0.7805 Intermediate Similarity NPD7759 Phase 2
0.7805 Intermediate Similarity NPD7760 Phase 2
0.775 Intermediate Similarity NPD1125 Discovery
0.7671 Intermediate Similarity NPD322 Phase 1
0.759 Intermediate Similarity NPD3723 Clinical (unspecified phase)
0.7353 Intermediate Similarity NPD1456 Approved
0.7 Intermediate Similarity NPD9425 Approved
0.6848 Remote Similarity NPD7841 Clinical (unspecified phase)
0.6818 Remote Similarity NPD3177 Phase 3
0.6795 Remote Similarity NPD9649 Approved
0.6795 Remote Similarity NPD1439 Clinical (unspecified phase)
0.6747 Remote Similarity NPD4815 Discontinued
0.6744 Remote Similarity NPD9577 Approved
0.6702 Remote Similarity NPD8038 Phase 2
0.6593 Remote Similarity NPD4780 Clinical (unspecified phase)
0.6593 Remote Similarity NPD4261 Phase 1
0.6593 Remote Similarity NPD2682 Approved
0.6591 Remote Similarity NPD5791 Phase 2
0.6582 Remote Similarity NPD2220 Clinical (unspecified phase)
0.6531 Remote Similarity NPD6122 Discontinued
0.642 Remote Similarity NPD266 Phase 3
0.642 Remote Similarity NPD265 Phase 3
0.6413 Remote Similarity NPD5792 Clinical (unspecified phase)
0.6351 Remote Similarity NPD9671 Phase 2
0.6351 Remote Similarity NPD9670 Phase 2
0.6337 Remote Similarity NPD6937 Approved
0.6324 Remote Similarity NPD362 Phase 1
0.6301 Remote Similarity NPD583 Approved
0.6301 Remote Similarity NPD843 Clinical (unspecified phase)
0.6301 Remote Similarity NPD581 Approved
0.6301 Remote Similarity NPD584 Approved
0.6286 Remote Similarity NPD9441 Phase 2
0.625 Remote Similarity NPD1784 Approved
0.6186 Remote Similarity NPD3713 Approved
0.6186 Remote Similarity NPD3714 Approved
0.6186 Remote Similarity NPD3715 Approved
0.6023 Remote Similarity NPD612 Discontinued
0.6 Remote Similarity NPD8950 Approved
0.6 Remote Similarity NPD6699 Clinical (unspecified phase)
0.6 Remote Similarity NPD9666 Clinical (unspecified phase)
0.6 Remote Similarity NPD9665 Clinical (unspecified phase)
0.5978 Remote Similarity NPD3176 Clinical (unspecified phase)
0.596 Remote Similarity NPD4825 Clinical (unspecified phase)
0.593 Remote Similarity NPD9199 Approved
0.5921 Remote Similarity NPD354 Approved
0.59 Remote Similarity NPD5359 Clinical (unspecified phase)
0.5897 Remote Similarity NPD9625 Approved
0.5789 Remote Similarity NPD1782 Approved
0.5789 Remote Similarity NPD8784 Clinical (unspecified phase)
0.5789 Remote Similarity NPD605 Clinical (unspecified phase)
0.5745 Remote Similarity NPD868 Phase 3
0.5745 Remote Similarity NPD867 Phase 3
0.5743 Remote Similarity NPD6120 Clinical (unspecified phase)
0.5733 Remote Similarity NPD9105 Phase 2
0.573 Remote Similarity NPD9578 Clinical (unspecified phase)
0.5698 Remote Similarity NPD9198 Approved
0.5698 Remote Similarity NPD9367 Discontinued
0.5682 Remote Similarity NPD836 Clinical (unspecified phase)
0.5682 Remote Similarity NPD4278 Clinical (unspecified phase)
0.5658 Remote Similarity NPD9647 Approved
0.5652 Remote Similarity NPD3733 Clinical (unspecified phase)
0.5647 Remote Similarity NPD1825 Clinical (unspecified phase)
0.5644 Remote Similarity NPD3103 Approved
0.5644 Remote Similarity NPD3104 Approved
0.5644 Remote Similarity NPD3102 Approved
0.5644 Remote Similarity NPD3101 Approved
0.5618 Remote Similarity NPD617 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