Structure

Physi-Chem Properties

Molecular Weight:  226.11
Volume:  215.476
LogP:  -2.888
LogD:  -2.125
LogS:  -0.791
# Rotatable Bonds:  7
TPSA:  121.1
# H-Bond Aceptor:  7
# H-Bond Donor:  5
# Rings:  1
# Heavy Atoms:  7

MedChem Properties

QED Drug-Likeness Score:  0.489
Synthetic Accessibility Score:  3.032
Fsp3:  0.444
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.895
MDCK Permeability:  1.939212052093353e-05
Pgp-inhibitor:  0.002
Pgp-substrate:  0.539
Human Intestinal Absorption (HIA):  0.183
20% Bioavailability (F20%):  0.044
30% Bioavailability (F30%):  0.036

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.862
Plasma Protein Binding (PPB):  11.811168670654297%
Volume Distribution (VD):  0.413
Pgp-substrate:  92.36079406738281%

ADMET: Metabolism

CYP1A2-inhibitor:  0.003
CYP1A2-substrate:  0.146
CYP2C19-inhibitor:  0.023
CYP2C19-substrate:  0.048
CYP2C9-inhibitor:  0.01
CYP2C9-substrate:  0.733
CYP2D6-inhibitor:  0.006
CYP2D6-substrate:  0.045
CYP3A4-inhibitor:  0.031
CYP3A4-substrate:  0.026

ADMET: Excretion

Clearance (CL):  2.242
Half-life (T1/2):  0.91

ADMET: Toxicity

hERG Blockers:  0.059
Human Hepatotoxicity (H-HT):  0.058
Drug-inuced Liver Injury (DILI):  0.052
AMES Toxicity:  0.022
Rat Oral Acute Toxicity:  0.039
Maximum Recommended Daily Dose:  0.025
Skin Sensitization:  0.525
Carcinogencity:  0.017
Eye Corrosion:  0.003
Eye Irritation:  0.056
Respiratory Toxicity:  0.032

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC185903

Natural Product ID:  NPC185903
Common Name*:   L-Carnosine
IUPAC Name:   (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
Synonyms:   Carnosine
Standard InCHIKey:  CQOVPNPJLQNMDC-ZETCQYMHSA-N
Standard InCHI:  InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
SMILES:  C(CN)C(=N[C@@H](Cc1cnc[nH]1)C(=O)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL242948
PubChem CID:   439224
6992100
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000264] Organic acids and derivatives
      • [CHEMONTID:0001813] Peptidomimetics
        • [CHEMONTID:0002010] Hybrid peptides

*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
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens KA = 35.0 uM PMID[496752]
NPT4287 Individual Protein Carbonic anhydrase IV Bos taurus KA = 18.0 uM PMID[496752]
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens KA = 35.0 uM PMID[496753]
NPT4287 Individual Protein Carbonic anhydrase IV Bos taurus KA = 18.0 uM PMID[496753]
NPT1062 Individual Protein Carbonic anhydrase IV Homo sapiens KA = 15.0 uM PMID[496754]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens Potency = 31622.8 nM PMID[496759]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 2238.7 nM PMID[496758]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens Potency = 31622.8 nM PMID[496759]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Potency = 39810.7 nM PMID[496759]
NPT1237 Individual Protein Oligopeptide transporter small intestine isoform Homo sapiens Inhibition = 93.0 % PMID[496767]
NPT1241 Individual Protein Oligopeptide transporter, kidney isoform Rattus norvegicus Ki = 66000.0 nM PMID[496769]
NPT1240 Individual Protein Solute carrier family 15 member 1 Rattus norvegicus Ki = 8000000.0 nM PMID[496769]
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens KA = 1.3 uM PMID[496752]
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens KA = 1.3 uM PMID[496753]
NPT2 Others Unspecified Activity = 9.13 % PMID[496755]
NPT2 Others Unspecified Activity = 0.28 % PMID[496755]
NPT2 Others Unspecified Activity = 0.93 % PMID[496755]
NPT2 Others Unspecified Activity = 1.38 % PMID[496755]
NPT2 Others Unspecified Activity = 2.72 % PMID[496755]
NPT2 Others Unspecified Activity = 15.06 % PMID[496755]
NPT2 Others Unspecified Activity = 22.47 % PMID[496755]
NPT2 Others Unspecified Activity = 0.0 % PMID[496755]
NPT2 Others Unspecified Activity = 1.0 % PMID[496755]
NPT2 Others Unspecified Activity = 3.0 % PMID[496755]
NPT2 Others Unspecified Activity = 9.0 % PMID[496755]
NPT2 Others Unspecified Activity = 15.0 % PMID[496755]
NPT2 Others Unspecified Activity = 22.0 % PMID[496755]
NPT35 Others n.a. Activity = 0.0 % PMID[496757]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 54.0 % PMID[496757]
NPT27 Others Unspecified Activity = 97.0 % PMID[496757]
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 35481.3 nM PMID[496758]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 88.8 % PMID[496760]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 59.6 % PMID[496760]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 20.4 % PMID[496760]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 5.8 nmol/min PMID[496760]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. TIME = 1.117 hr PMID[496760]
NPT2 Others Unspecified Activity = 6.0 % PMID[496760]
NPT4074 Tissue Serum Homo sapiens T1/2 = 0.08333 hr PMID[496762]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 5.57 % PMID[496770]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 48.2 % PMID[496770]
NPT2 Others Unspecified Selectivity ratio = 8.65 n.a. PMID[496770]
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 26.44 % PMID[496771]
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 98.86 % PMID[496771]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. EC50 = 3000.0 nM PMID[496772]
NPT35 Others n.a. Activity = 46.0 % PMID[496773]
NPT35 Others n.a. Activity = 40.0 % PMID[496773]
NPT35 Others n.a. Activity = 0.08 umolequiv/umol PMID[496773]
NPT35 Others n.a. Activity = 1.53 % PMID[496773]
NPT35 Others n.a. Activity = 51.0 % PMID[496773]
NPT35 Others n.a. Activity = 58.0 % PMID[496773]
NPT35 Others n.a. Activity = 59.0 % PMID[496773]
NPT35 Others n.a. Activity = 23.0 % PMID[496773]
NPT35 Others n.a. Activity = 32.0 % PMID[496773]
NPT35 Others n.a. Activity = 38.0 % PMID[496773]
NPT35 Others n.a. Activity = 66.0 % PMID[496773]
NPT35 Others n.a. Activity = 0.73 % PMID[496773]
NPT35 Others n.a. Activity = 0.0 % PMID[496773]
NPT35 Others n.a. Activity = 0.38 % PMID[496773]
NPT35 Others n.a. Activity = 0.72 % PMID[496773]
NPT35 Others n.a. Activity = 5.39 % PMID[496773]
NPT35 Others n.a. Activity = 16.92 % PMID[496773]
NPT35 Others n.a. Activity = 41.7 % PMID[496773]
NPT35 Others n.a. Activity = 0.0 % PMID[496774]
NPT78 Individual Protein Beta amyloid A4 protein Homo sapiens Tlag = 4.3 hr PMID[496774]
NPT78 Individual Protein Beta amyloid A4 protein Homo sapiens T1/2 = 5.8 hr PMID[496774]
NPT35 Others n.a. Activity = 40.0 % PMID[496774]
NPT78 Individual Protein Beta amyloid A4 protein Homo sapiens Activity = 33.0 a.u. PMID[496774]
NPT78 Individual Protein Beta amyloid A4 protein Homo sapiens K = 1.9 n.a. PMID[496774]
NPT78 Individual Protein Beta amyloid A4 protein Homo sapiens T1/2 = 7.8 hr PMID[496774]
NPT78 Individual Protein Beta amyloid A4 protein Homo sapiens Tlag = 3.9 hr PMID[496774]
NPT78 Individual Protein Beta amyloid A4 protein Homo sapiens Activity = 31.0 a.u. PMID[496774]
NPT78 Individual Protein Beta amyloid A4 protein Homo sapiens K = 2.7 n.a. PMID[496774]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 94.34 % PMID[496776]
NPT35 Others n.a. Activity = 20.0 % PMID[496777]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 29.53 % PMID[496778]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 6.981 % PMID[496779]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.02 % PMID[496780]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.55 % PMID[496781]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM PMID[496782]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM PMID[496782]

☑ 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 NPC185903 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
0.9845 High Similarity NPC286696
0.9766 High Similarity NPC237812
0.9766 High Similarity NPC18223
0.9478 High Similarity NPC327477
0.9375 High Similarity NPC235501
0.9318 High Similarity NPC210947
0.916 High Similarity NPC126634
0.8931 High Similarity NPC25465
0.8705 High Similarity NPC174020
0.8647 High Similarity NPC470138
0.8626 High Similarity NPC180462
0.8552 High Similarity NPC60537
0.8529 High Similarity NPC470140
0.8345 Intermediate Similarity NPC470139
0.8333 Intermediate Similarity NPC15566
0.8125 Intermediate Similarity NPC327613
0.7448 Intermediate Similarity NPC470141
0.7445 Intermediate Similarity NPC470142
0.7422 Intermediate Similarity NPC111132
0.7308 Intermediate Similarity NPC155498
0.7126 Intermediate Similarity NPC313504
0.687 Remote Similarity NPC187191
0.687 Remote Similarity NPC326248
0.6803 Remote Similarity NPC243319
0.6744 Remote Similarity NPC9639
0.6692 Remote Similarity NPC273327
0.6481 Remote Similarity NPC282531
0.6464 Remote Similarity NPC201900
0.6358 Remote Similarity NPC246193
0.6329 Remote Similarity NPC74306
0.6329 Remote Similarity NPC315642
0.6329 Remote Similarity NPC8590
0.6327 Remote Similarity NPC238945
0.6224 Remote Similarity NPC313547
0.6211 Remote Similarity NPC197068
0.6207 Remote Similarity NPC323244
0.6182 Remote Similarity NPC473646
0.6176 Remote Similarity NPC293163
0.6165 Remote Similarity NPC328924
0.6133 Remote Similarity NPC477118
0.6099 Remote Similarity NPC477120
0.6071 Remote Similarity NPC477417
0.6071 Remote Similarity NPC477419
0.6067 Remote Similarity NPC477119
0.6059 Remote Similarity NPC124276
0.6053 Remote Similarity NPC144223
0.6047 Remote Similarity NPC472790
0.6043 Remote Similarity NPC59314
0.601 Remote Similarity NPC282247
0.599 Remote Similarity NPC69843
0.5968 Remote Similarity NPC210123
0.5931 Remote Similarity NPC41958
0.5909 Remote Similarity NPC54981
0.5909 Remote Similarity NPC290959
0.5886 Remote Similarity NPC262926
0.5878 Remote Similarity NPC68938
0.5878 Remote Similarity NPC278549
0.586 Remote Similarity NPC295452
0.586 Remote Similarity NPC171393
0.585 Remote Similarity NPC63433
0.5849 Remote Similarity NPC61198
0.5849 Remote Similarity NPC320818
0.5799 Remote Similarity NPC321052
0.5799 Remote Similarity NPC207633
0.5792 Remote Similarity NPC177996
0.5792 Remote Similarity NPC147983
0.5765 Remote Similarity NPC473376
0.5758 Remote Similarity NPC71238
0.5758 Remote Similarity NPC476524
0.5739 Remote Similarity NPC324484
0.5738 Remote Similarity NPC314281
0.5738 Remote Similarity NPC40530
0.5706 Remote Similarity NPC325906
0.5695 Remote Similarity NPC252603
0.5692 Remote Similarity NPC54537
0.5691 Remote Similarity NPC110500
0.5691 Remote Similarity NPC149155
0.5691 Remote Similarity NPC203468
0.5689 Remote Similarity NPC42483
0.568 Remote Similarity NPC326694
0.5679 Remote Similarity NPC62151
0.5671 Remote Similarity NPC186619
0.5668 Remote Similarity NPC62749
0.5667 Remote Similarity NPC240084
0.5665 Remote Similarity NPC33229
0.5664 Remote Similarity NPC476099
0.566 Remote Similarity NPC324009
0.566 Remote Similarity NPC57279
0.5659 Remote Similarity NPC267885
0.564 Remote Similarity NPC156003
0.5638 Remote Similarity NPC313514
0.5638 Remote Similarity NPC148385
0.5636 Remote Similarity NPC477420
0.5636 Remote Similarity NPC477418
0.5625 Remote Similarity NPC319221
0.5617 Remote Similarity NPC314646
0.5613 Remote Similarity NPC180493
0.5602 Remote Similarity NPC251233
0.5602 Remote Similarity NPC318590
0.5602 Remote Similarity NPC211820

  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 NPC185903 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
0.9766 High Similarity NPD9628 Approved
0.9766 High Similarity NPD9133 Approved
0.9398 High Similarity NPD1451 Approved
0.9254 High Similarity NPD9183 Clinical (unspecified phase)
0.9118 High Similarity NPD9627 Approved
0.8769 High Similarity NPD300 Approved
0.8611 High Similarity NPD1731 Clinical (unspecified phase)
0.8562 High Similarity NPD3697 Discontinued
0.8552 High Similarity NPD2180 Approved
0.8435 Intermediate Similarity NPD2604 Approved
0.8286 Intermediate Similarity NPD875 Clinical (unspecified phase)
0.8212 Intermediate Similarity NPD3130 Discontinued
0.8112 Intermediate Similarity NPD5342 Clinical (unspecified phase)
0.7862 Intermediate Similarity NPD3108 Clinical (unspecified phase)
0.7736 Intermediate Similarity NPD3105 Discontinued
0.7628 Intermediate Similarity NPD5768 Phase 2
0.7594 Intermediate Similarity NPD9132 Discontinued
0.7422 Intermediate Similarity NPD8861 Approved
0.7422 Intermediate Similarity NPD8862 Approved
0.7422 Intermediate Similarity NPD8859 Approved
0.7152 Intermediate Similarity NPD566 Approved
0.7152 Intermediate Similarity NPD567 Approved
0.7152 Intermediate Similarity NPD568 Approved
0.7039 Intermediate Similarity NPD3706 Clinical (unspecified phase)
0.6966 Remote Similarity NPD1807 Clinical (unspecified phase)
0.6923 Remote Similarity NPD1389 Clinical (unspecified phase)
0.6923 Remote Similarity NPD1388 Phase 1
0.6923 Remote Similarity NPD1390 Phase 1
0.6803 Remote Similarity NPD9081 Clinical (unspecified phase)
0.6702 Remote Similarity NPD8261 Discontinued
0.6614 Remote Similarity NPD7465 Suspended
0.6595 Remote Similarity NPD3497 Clinical (unspecified phase)
0.6562 Remote Similarity NPD3708 Phase 2
0.6484 Remote Similarity NPD8641 Approved
0.6471 Remote Similarity NPD576 Discontinued
0.6387 Remote Similarity NPD1808 Phase 1
0.6329 Remote Similarity NPD582 Approved
0.6304 Remote Similarity NPD8113 Phase 2
0.6287 Remote Similarity NPD8292 Phase 2
0.6258 Remote Similarity NPD1121 Approved
0.6258 Remote Similarity NPD1120 Approved
0.6244 Remote Similarity NPD8271 Discontinued
0.6234 Remote Similarity NPD209 Clinical (unspecified phase)
0.6226 Remote Similarity NPD1117 Clinical (unspecified phase)
0.6222 Remote Similarity NPD7246 Clinical (unspecified phase)
0.6222 Remote Similarity NPD7245 Approved
0.622 Remote Similarity NPD7842 Phase 2
0.6207 Remote Similarity NPD3347 Clinical (unspecified phase)
0.6203 Remote Similarity NPD1249 Clinical (unspecified phase)
0.6182 Remote Similarity NPD536 Clinical (unspecified phase)
0.6171 Remote Similarity NPD1037 Clinical (unspecified phase)
0.6164 Remote Similarity NPD9360 Approved
0.6105 Remote Similarity NPD8629 Discontinued
0.6065 Remote Similarity NPD547 Clinical (unspecified phase)
0.6062 Remote Similarity NPD1431 Approved
0.6062 Remote Similarity NPD1430 Approved
0.6059 Remote Similarity NPD1335 Approved
0.6054 Remote Similarity NPD459 Clinical (unspecified phase)
0.6053 Remote Similarity NPD515 Phase 1
0.6043 Remote Similarity NPD8837 Clinical (unspecified phase)
0.6037 Remote Similarity NPD775 Approved
0.6031 Remote Similarity NPD7834 Approved
0.601 Remote Similarity NPD8119 Discontinued
0.6 Remote Similarity NPD1118 Discontinued
0.6 Remote Similarity NPD7981 Discontinued
0.6 Remote Similarity NPD276 Clinical (unspecified phase)
0.5962 Remote Similarity NPD545 Clinical (unspecified phase)
0.5952 Remote Similarity NPD1030 Approved
0.5952 Remote Similarity NPD1027 Approved
0.5952 Remote Similarity NPD1029 Clinical (unspecified phase)
0.5949 Remote Similarity NPD8410 Clinical (unspecified phase)
0.5946 Remote Similarity NPD237 Clinical (unspecified phase)
0.5926 Remote Similarity NPD2618 Phase 1
0.5909 Remote Similarity NPD870 Clinical (unspecified phase)
0.5906 Remote Similarity NPD307 Approved
0.5904 Remote Similarity NPD460 Discontinued
0.5903 Remote Similarity NPD8954 Approved
0.5903 Remote Similarity NPD8955 Approved
0.5886 Remote Similarity NPD194 Clinical (unspecified phase)
0.585 Remote Similarity NPD757 Phase 3
0.5849 Remote Similarity NPD252 Clinical (unspecified phase)
0.5848 Remote Similarity NPD3405 Phase 3
0.5833 Remote Similarity NPD9632 Phase 3
0.5824 Remote Similarity NPD510 Phase 1
0.5817 Remote Similarity NPD579 Clinical (unspecified phase)
0.5816 Remote Similarity NPD341 Approved
0.5816 Remote Similarity NPD340 Approved
0.58 Remote Similarity NPD8458 Clinical (unspecified phase)
0.5796 Remote Similarity NPD9650 Phase 3
0.5792 Remote Similarity NPD3353 Approved
0.5789 Remote Similarity NPD1303 Phase 1
0.5789 Remote Similarity NPD695 Discontinued
0.5775 Remote Similarity NPD9626 Clinical (unspecified phase)
0.5772 Remote Similarity NPD1368 Approved
0.5771 Remote Similarity NPD8488 Clinical (unspecified phase)
0.5769 Remote Similarity NPD8075 Discontinued
0.5764 Remote Similarity NPD7980 Clinical (unspecified phase)
0.5761 Remote Similarity NPD2138 Approved
0.5761 Remote Similarity NPD2137 Approved
0.5756 Remote Similarity NPD245 Suspended
0.5753 Remote Similarity NPD9375 Discontinued
0.573 Remote Similarity NPD2457 Phase 2
0.573 Remote Similarity NPD2456 Phase 2
0.5729 Remote Similarity NPD6545 Clinical (unspecified phase)
0.5723 Remote Similarity NPD1290 Phase 2
0.5722 Remote Similarity NPD2009 Clinical (unspecified phase)
0.5707 Remote Similarity NPD8105 Discontinued
0.5706 Remote Similarity NPD1777 Approved
0.5706 Remote Similarity NPD1776 Approved
0.5706 Remote Similarity NPD549 Approved
0.5705 Remote Similarity NPD1355 Clinical (unspecified phase)
0.5705 Remote Similarity NPD1354 Approved
0.5705 Remote Similarity NPD1356 Approved
0.5695 Remote Similarity NPD9292 Approved
0.5695 Remote Similarity NPD9289 Approved
0.5695 Remote Similarity NPD76 Approved
0.5695 Remote Similarity NPD9288 Approved
0.5693 Remote Similarity NPD7557 Clinical (unspecified phase)
0.5692 Remote Similarity NPD4458 Phase 2
0.5692 Remote Similarity NPD4459 Clinical (unspecified phase)
0.5691 Remote Similarity NPD482 Approved
0.5689 Remote Similarity NPD9724 Phase 1
0.5689 Remote Similarity NPD7531 Clinical (unspecified phase)
0.5687 Remote Similarity NPD1119 Phase 2
0.5657 Remote Similarity NPD1042 Clinical (unspecified phase)
0.5648 Remote Similarity NPD1174 Phase 2
0.5645 Remote Similarity NPD2096 Phase 2
0.5645 Remote Similarity NPD2091 Phase 2
0.5642 Remote Similarity NPD9582 Phase 3
0.5638 Remote Similarity NPD9374 Approved
0.5638 Remote Similarity NPD7138 Phase 2
0.5636 Remote Similarity NPD2179 Discontinued
0.5633 Remote Similarity NPD248 Discontinued
0.5628 Remote Similarity NPD3410 Approved
0.5628 Remote Similarity NPD3411 Phase 2
0.5625 Remote Similarity NPD5001 Clinical (unspecified phase)
0.5622 Remote Similarity NPD2523 Phase 2
0.5622 Remote Similarity NPD2526 Phase 2
0.5613 Remote Similarity NPD9544 Approved
0.5613 Remote Similarity NPD78 Approved
0.5608 Remote Similarity NPD9373 Approved
0.5604 Remote Similarity NPD6210 Phase 3
0.5602 Remote Similarity NPD996 Phase 2
0.5602 Remote Similarity NPD994 Phase 2

  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