Structure

Physi-Chem Properties

Molecular Weight:  182.04
Volume:  155.031
LogP:  -1.084
LogD:  -0.414
LogS:  -2.82
# Rotatable Bonds:  0
TPSA:  103.51
# H-Bond Aceptor:  7
# H-Bond Donor:  3
# Rings:  2
# Heavy Atoms:  7

MedChem Properties

QED Drug-Likeness Score:  0.449
Synthetic Accessibility Score:  2.966
Fsp3:  0.167
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:  -5.66
MDCK Permeability:  2.0920169845339842e-05
Pgp-inhibitor:  0.0
Pgp-substrate:  0.858
Human Intestinal Absorption (HIA):  0.999
20% Bioavailability (F20%):  0.032
30% Bioavailability (F30%):  0.013

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.063
Plasma Protein Binding (PPB):  22.87931251525879%
Volume Distribution (VD):  0.617
Pgp-substrate:  63.948856353759766%

ADMET: Metabolism

CYP1A2-inhibitor:  0.02
CYP1A2-substrate:  0.991
CYP2C19-inhibitor:  0.029
CYP2C19-substrate:  0.045
CYP2C9-inhibitor:  0.006
CYP2C9-substrate:  0.024
CYP2D6-inhibitor:  0.001
CYP2D6-substrate:  0.013
CYP3A4-inhibitor:  0.005
CYP3A4-substrate:  0.715

ADMET: Excretion

Clearance (CL):  6.866
Half-life (T1/2):  0.964

ADMET: Toxicity

hERG Blockers:  0.007
Human Hepatotoxicity (H-HT):  0.624
Drug-inuced Liver Injury (DILI):  0.99
AMES Toxicity:  0.019
Rat Oral Acute Toxicity:  0.094
Maximum Recommended Daily Dose:  0.011
Skin Sensitization:  0.063
Carcinogencity:  0.113
Eye Corrosion:  0.003
Eye Irritation:  0.06
Respiratory Toxicity:  0.954

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Similar NPs/Drugs  

  Natural Product: NPC139776

Natural Product ID:  NPC139776
Common Name*:   7-Methyl-3,9-Dihydropurine-2,6,8-Trione
IUPAC Name:   7-methyl-3,9-dihydropurine-2,6,8-trione
Synonyms:  
Standard InCHIKey:  YHNNPKUFPWLTOP-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)
SMILES:  Oc1nc(O)c2c(n1)nc(n2C)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL34869
PubChem CID:   69160
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000002] Organoheterocyclic compounds
      • [CHEMONTID:0001797] Imidazopyrimidines
        • [CHEMONTID:0000245] Purines and purine derivatives
          • [CHEMONTID:0000247] Xanthines

*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
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. DOI[10.1172/JCI16309]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. DOI[10.1371/journal.pone.0115359]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[10557354]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[11034610]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[11419736]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[11530998]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[1175644]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12391014]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12812989]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12840027]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12878451]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[15084647]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[1521032]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[15230696]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[15314235]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[16112079]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[16770722]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[1687010]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[17116739]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[17190852]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[17875433]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[18311922]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[18544912]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[18799520]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[19425150]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[19961175]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[20506249]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[20601097]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. bile n.a. PMID[20708442]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. urine n.a. PMID[20708442]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. faeces n.a. PMID[20708442]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[20876113]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[21798258]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[2268561]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[22711758]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23315938]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23717534]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23752203]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23810710]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23811455]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23868375]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23919613]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24101735]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24399466]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24494566]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24558969]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24816727]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25114169]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25181601]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25293588]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25644343]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[26236990]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[27471436]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[3179836]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[347637]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[4696527]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[5432584]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[6121420]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[6780563]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[8600370]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[8987136]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[9192820]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[9800648]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. Database[MetaboLights]
NPO20338 Mus musculus Species Muridae 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
NPT317 Uncleic Acid Nucleic Acid K ass = 0.0 M-1 PMID[524799]
NPT2 Others Unspecified RC10 = 20.0 uM PMID[524800]
NPT875 Organism Bos taurus Bos taurus Inhibition = 20.0 % PMID[524800]
NPT29 Organism Rattus norvegicus Rattus norvegicus Insulin release = 8.04 ng/islet/h PMID[524801]

☑ 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 NPC139776 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
0.9737 High Similarity NPC248007
0.8852 High Similarity NPC287876
0.877 High Similarity NPC14330
0.8739 High Similarity NPC5707
0.8319 Intermediate Similarity NPC476564
0.7692 Intermediate Similarity NPC52238
0.7639 Intermediate Similarity NPC313754
0.7639 Intermediate Similarity NPC311197
0.7639 Intermediate Similarity NPC54320
0.7586 Intermediate Similarity NPC174114
0.7586 Intermediate Similarity NPC87981
0.7377 Intermediate Similarity NPC4837
0.7377 Intermediate Similarity NPC312187
0.7311 Intermediate Similarity NPC10466
0.7285 Intermediate Similarity NPC261595
0.7237 Intermediate Similarity NPC324033
0.7237 Intermediate Similarity NPC321458
0.707 Intermediate Similarity NPC164845
0.7049 Intermediate Similarity NPC119133
0.6967 Remote Similarity NPC18335
0.695 Remote Similarity NPC317821
0.6942 Remote Similarity NPC476561
0.6912 Remote Similarity NPC246193
0.6912 Remote Similarity NPC104011
0.6812 Remote Similarity NPC57279
0.6761 Remote Similarity NPC129756
0.6712 Remote Similarity NPC164665
0.6712 Remote Similarity NPC189068
0.669 Remote Similarity NPC33996
0.6667 Remote Similarity NPC219313
0.6667 Remote Similarity NPC309832
0.6644 Remote Similarity NPC107374
0.6644 Remote Similarity NPC21448
0.6644 Remote Similarity NPC150853
0.6644 Remote Similarity NPC156461
0.6639 Remote Similarity NPC293163
0.6621 Remote Similarity NPC229974
0.6613 Remote Similarity NPC59314
0.6612 Remote Similarity NPC320256
0.6597 Remote Similarity NPC161659
0.6597 Remote Similarity NPC209525
0.6589 Remote Similarity NPC41958
0.6577 Remote Similarity NPC136349
0.656 Remote Similarity NPC476562
0.6554 Remote Similarity NPC269827
0.6508 Remote Similarity NPC163105
0.6507 Remote Similarity NPC314152
0.6462 Remote Similarity NPC303899
0.6406 Remote Similarity NPC75131
0.64 Remote Similarity NPC75844
0.6391 Remote Similarity NPC189314
0.6391 Remote Similarity NPC68938
0.6382 Remote Similarity NPC185991
0.6382 Remote Similarity NPC85689
0.6382 Remote Similarity NPC211025
0.634 Remote Similarity NPC321814
0.634 Remote Similarity NPC207633
0.634 Remote Similarity NPC472816
0.634 Remote Similarity NPC328479
0.6299 Remote Similarity NPC130586
0.6299 Remote Similarity NPC164952
0.6299 Remote Similarity NPC302778
0.6299 Remote Similarity NPC212551
0.6296 Remote Similarity NPC327579
0.6291 Remote Similarity NPC121222
0.6282 Remote Similarity NPC239737
0.6279 Remote Similarity NPC27699
0.6269 Remote Similarity NPC240084
0.6258 Remote Similarity NPC174802
0.625 Remote Similarity NPC321929
0.6242 Remote Similarity NPC195140
0.6218 Remote Similarity NPC224076
0.6194 Remote Similarity NPC248627
0.6183 Remote Similarity NPC329046
0.6183 Remote Similarity NPC47936
0.6178 Remote Similarity NPC316618
0.6178 Remote Similarity NPC93365
0.6178 Remote Similarity NPC226245
0.6172 Remote Similarity NPC476099
0.6169 Remote Similarity NPC161224
0.6165 Remote Similarity NPC313547
0.6115 Remote Similarity NPC109322
0.609 Remote Similarity NPC256849
0.6071 Remote Similarity NPC180493
0.6012 Remote Similarity NPC325906
0.5988 Remote Similarity NPC323091
0.5985 Remote Similarity NPC158847
0.5951 Remote Similarity NPC324484
0.5949 Remote Similarity NPC472834
0.5926 Remote Similarity NPC199790
0.589 Remote Similarity NPC324009
0.5882 Remote Similarity NPC89139
0.5867 Remote Similarity NPC296437
0.5858 Remote Similarity NPC189261
0.585 Remote Similarity NPC319221
0.5843 Remote Similarity NPC290959
0.5828 Remote Similarity NPC470266
0.5797 Remote Similarity NPC278549
0.5772 Remote Similarity NPC320818
0.5766 Remote Similarity NPC148385
0.5766 Remote Similarity NPC63433
0.5752 Remote Similarity NPC476433
0.5752 Remote Similarity NPC476528
0.5714 Remote Similarity NPC476013
0.5714 Remote Similarity NPC476522
0.5714 Remote Similarity NPC252603
0.5714 Remote Similarity NPC217656
0.5714 Remote Similarity NPC474986
0.5714 Remote Similarity NPC476520
0.5706 Remote Similarity NPC326529
0.5705 Remote Similarity NPC476408
0.5705 Remote Similarity NPC262926
0.5677 Remote Similarity NPC476521
0.5673 Remote Similarity NPC319100
0.5673 Remote Similarity NPC324198
0.5671 Remote Similarity NPC321393
0.5667 Remote Similarity NPC61198
0.5655 Remote Similarity NPC326082
0.5617 Remote Similarity NPC472833
0.5614 Remote Similarity NPC313897

  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 NPC139776 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
0.9737 High Similarity NPD9084 Phase 2
0.8852 High Similarity NPD8829 Clinical (unspecified phase)
0.8739 High Similarity NPD8830 Phase 3
0.864 High Similarity NPD9083 Clinical (unspecified phase)
0.8209 Intermediate Similarity NPD1730 Discontinued
0.7801 Intermediate Similarity NPD213 Clinical (unspecified phase)
0.7801 Intermediate Similarity NPD214 Approved
0.7639 Intermediate Similarity NPD220 Clinical (unspecified phase)
0.7639 Intermediate Similarity NPD219 Phase 3
0.7639 Intermediate Similarity NPD216 Approved
0.7639 Intermediate Similarity NPD217 Approved
0.7639 Intermediate Similarity NPD218 Approved
0.7285 Intermediate Similarity NPD247 Clinical (unspecified phase)
0.7121 Intermediate Similarity NPD9408 Phase 3
0.709 Intermediate Similarity NPD9633 Phase 3
0.7049 Intermediate Similarity NPD9291 Approved
0.6967 Remote Similarity NPD8836 Approved
0.694 Remote Similarity NPD9366 Approved
0.6912 Remote Similarity NPD248 Discontinued
0.6889 Remote Similarity NPD870 Clinical (unspecified phase)
0.6694 Remote Similarity NPD9626 Clinical (unspecified phase)
0.6644 Remote Similarity NPD249 Approved
0.6644 Remote Similarity NPD250 Approved
0.6613 Remote Similarity NPD8837 Clinical (unspecified phase)
0.6607 Remote Similarity NPD4054 Clinical (unspecified phase)
0.6577 Remote Similarity NPD548 Clinical (unspecified phase)
0.6554 Remote Similarity NPD186 Discovery
0.6554 Remote Similarity NPD195 Approved
0.6507 Remote Similarity NPD185 Approved
0.6489 Remote Similarity NPD9374 Approved
0.6483 Remote Similarity NPD193 Suspended
0.6483 Remote Similarity NPD3696 Approved
0.6483 Remote Similarity NPD3695 Approved
0.6419 Remote Similarity NPD166 Approved
0.6419 Remote Similarity NPD7158 Phase 1
0.6405 Remote Similarity NPD3107 Discontinued
0.64 Remote Similarity NPD8566 Approved
0.6391 Remote Similarity NPD8833 Approved
0.6391 Remote Similarity NPD8831 Approved
0.6389 Remote Similarity NPD9550 Approved
0.6389 Remote Similarity NPD9551 Approved
0.6387 Remote Similarity NPD2624 Phase 2
0.6385 Remote Similarity NPD9375 Discontinued
0.6382 Remote Similarity NPD283 Approved
0.6351 Remote Similarity NPD4240 Approved
0.6343 Remote Similarity NPD9360 Approved
0.6336 Remote Similarity NPD9373 Approved
0.6316 Remote Similarity NPD3708 Phase 2
0.6299 Remote Similarity NPD338 Approved
0.6299 Remote Similarity NPD1369 Phase 2
0.6299 Remote Similarity NPD242 Approved
0.6299 Remote Similarity NPD1750 Clinical (unspecified phase)
0.6296 Remote Similarity NPD307 Approved
0.6296 Remote Similarity NPD9607 Approved
0.6282 Remote Similarity NPD2646 Discontinued
0.6279 Remote Similarity NPD9071 Phase 3
0.6279 Remote Similarity NPD8571 Phase 3
0.6266 Remote Similarity NPD516 Clinical (unspecified phase)
0.6258 Remote Similarity NPD339 Approved
0.625 Remote Similarity NPD8827 Approved
0.625 Remote Similarity NPD9409 Discontinued
0.6241 Remote Similarity NPD9571 Approved
0.6222 Remote Similarity NPD237 Clinical (unspecified phase)
0.6222 Remote Similarity NPD9606 Approved
0.6218 Remote Similarity NPD169 Phase 2
0.62 Remote Similarity NPD171 Discontinued
0.6178 Remote Similarity NPD546 Clinical (unspecified phase)
0.6178 Remote Similarity NPD1732 Phase 3
0.6138 Remote Similarity NPD9484 Clinical (unspecified phase)
0.6119 Remote Similarity NPD757 Phase 3
0.609 Remote Similarity NPD9359 Approved
0.609 Remote Similarity NPD9358 Approved
0.6071 Remote Similarity NPD78 Approved
0.6071 Remote Similarity NPD9544 Approved
0.6069 Remote Similarity NPD1058 Discontinued
0.6042 Remote Similarity NPD282 Approved
0.6028 Remote Similarity NPD281 Approved
0.6012 Remote Similarity NPD1777 Approved
0.6012 Remote Similarity NPD1776 Approved
0.5986 Remote Similarity NPD515 Phase 1
0.5946 Remote Similarity NPD6112 Approved
0.5944 Remote Similarity NPD1128 Approved
0.5944 Remote Similarity NPD1127 Approved
0.5926 Remote Similarity NPD3083 Approved
0.5921 Remote Similarity NPD9704 Approved
0.5906 Remote Similarity NPD799 Phase 1
0.5893 Remote Similarity NPD5666 Phase 2
0.5879 Remote Similarity NPD2647 Phase 3
0.587 Remote Similarity NPD578 Discontinued
0.5838 Remote Similarity NPD1692 Approved
0.5827 Remote Similarity NPD580 Discontinued
0.582 Remote Similarity NPD9102 Approved
0.582 Remote Similarity NPD9103 Approved
0.5818 Remote Similarity NPD7988 Suspended
0.5816 Remote Similarity NPD4262 Discontinued
0.5782 Remote Similarity NPD547 Clinical (unspecified phase)
0.5782 Remote Similarity NPD545 Clinical (unspecified phase)
0.5772 Remote Similarity NPD1121 Approved
0.5772 Remote Similarity NPD1120 Approved
0.5764 Remote Similarity NPD8826 Approved
0.5756 Remote Similarity NPD4716 Approved
0.5753 Remote Similarity NPD9632 Phase 3
0.5745 Remote Similarity NPD2221 Clinical (unspecified phase)
0.5731 Remote Similarity NPD1412 Clinical (unspecified phase)
0.5723 Remote Similarity NPD4744 Clinical (unspecified phase)
0.5714 Remote Similarity NPD9292 Approved
0.5714 Remote Similarity NPD76 Approved
0.5714 Remote Similarity NPD9288 Approved
0.5714 Remote Similarity NPD9289 Approved
0.5705 Remote Similarity NPD194 Clinical (unspecified phase)
0.5697 Remote Similarity NPD4143 Clinical (unspecified phase)
0.5695 Remote Similarity NPD1808 Phase 1
0.5673 Remote Similarity NPD4171 Clinical (unspecified phase)
0.5667 Remote Similarity NPD252 Clinical (unspecified phase)
0.5655 Remote Similarity NPD9696 Approved
0.5652 Remote Similarity NPD9086 Approved
0.5647 Remote Similarity NPD4089 Clinical (unspecified phase)
0.5638 Remote Similarity NPD209 Clinical (unspecified phase)
0.5636 Remote Similarity NPD2593 Clinical (unspecified phase)
0.56 Remote Similarity NPD1119 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