Natural Product: NPC68938

Natural Product ID:  NPC68938
Common Name:   Purine
IUPAC Name:   7H-purine
Synonyms:   9H-Purine
Molecular Formula:   C5H4N4
Standard InCHIKey:  KDCGOANMDULRCW-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
Canonical SMILES:  c1ncc2c(n1)[nH]cn2
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva DOI[10.1007/s11306-015-0840-5]
NPO25426 Arachis hypogaea Species Fabaceae Eukaryota TCM_Taiwan*
NPO13318 Euphorbiae helioscopiae herba NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT3541 Protein Family Phosphatidylinositol 4-kinase, PI4K Homo sapiens Inhibition = 19.4 % 2165159

  Similar Natural Products 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 NPC68938 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
0.8972 High Similarity NPC18335
0.8407 Intermediate Similarity NPC4837
0.8407 Intermediate Similarity NPC312187
0.8182 Intermediate Similarity NPC87981
0.8182 Intermediate Similarity NPC174114
0.8136 Intermediate Similarity NPC189314
0.7727 Intermediate Similarity NPC9639
0.7674 Intermediate Similarity NPC57279
0.7656 Intermediate Similarity NPC246193
0.75 Intermediate Similarity NPC476564
0.7442 Intermediate Similarity NPC14330
0.7414 Intermediate Similarity NPC111132
0.7385 Intermediate Similarity NPC287876
0.735 Intermediate Similarity NPC476099
0.7288 Intermediate Similarity NPC155498
0.7121 Intermediate Similarity NPC104011
0.7027 Intermediate Similarity NPC326364
0.7021 Intermediate Similarity NPC197068
0.7018 Intermediate Similarity NPC51000
0.7016 Intermediate Similarity NPC327613
0.6807 Remote Similarity NPC187191
0.6807 Remote Similarity NPC326248
0.6735 Remote Similarity NPC207633
0.6718 Remote Similarity NPC5707
0.6693 Remote Similarity NPC148385
0.6639 Remote Similarity NPC476562
0.6617 Remote Similarity NPC248007
0.661 Remote Similarity NPC476128
0.6596 Remote Similarity NPC296437
0.6583 Remote Similarity NPC293163
0.6557 Remote Similarity NPC59314
0.6549 Remote Similarity NPC470266
0.6525 Remote Similarity NPC33996
0.6514 Remote Similarity NPC237936
0.6489 Remote Similarity NPC252603
0.6479 Remote Similarity NPC129756
0.6475 Remote Similarity NPC273327
0.6475 Remote Similarity NPC476561
0.6458 Remote Similarity NPC476528
0.6458 Remote Similarity NPC476433
0.6434 Remote Similarity NPC209525
0.6434 Remote Similarity NPC161659
0.6434 Remote Similarity NPC317821
0.6429 Remote Similarity NPC321929
0.6414 Remote Similarity NPC476013
0.6414 Remote Similarity NPC476520
0.6414 Remote Similarity NPC476522
0.6414 Remote Similarity NPC474986
0.6414 Remote Similarity NPC217656
0.6391 Remote Similarity NPC139776
0.637 Remote Similarity NPC476521
0.6351 Remote Similarity NPC244700
0.6345 Remote Similarity NPC229974
0.6345 Remote Similarity NPC314152
0.6336 Remote Similarity NPC278549
0.6308 Remote Similarity NPC63433
0.6284 Remote Similarity NPC476408
0.6277 Remote Similarity NPC180462
0.6259 Remote Similarity NPC21448
0.6259 Remote Similarity NPC107374
0.6259 Remote Similarity NPC243319
0.6259 Remote Similarity NPC156461
0.625 Remote Similarity NPC15566
0.6231 Remote Similarity NPC313547
0.6216 Remote Similarity NPC189068
0.6216 Remote Similarity NPC164665
0.6212 Remote Similarity NPC240084
0.619 Remote Similarity NPC222061
0.6174 Remote Similarity NPC219313
0.6174 Remote Similarity NPC309832
0.6174 Remote Similarity NPC269827
0.6154 Remote Similarity NPC41958
0.6133 Remote Similarity NPC121222
0.6129 Remote Similarity NPC239737
0.6094 Remote Similarity NPC27699
0.6093 Remote Similarity NPC136349
0.6078 Remote Similarity NPC328479
0.6053 Remote Similarity NPC150853
0.604 Remote Similarity NPC89139
0.6038 Remote Similarity NPC253687
0.6037 Remote Similarity NPC313897
0.6013 Remote Similarity NPC185991
0.6013 Remote Similarity NPC161224
0.6013 Remote Similarity NPC85689
0.6013 Remote Similarity NPC211025
0.6 Remote Similarity NPC472834
0.5987 Remote Similarity NPC195140
0.5986 Remote Similarity NPC235501
0.5986 Remote Similarity NPC25465
0.5983 Remote Similarity NPC190949
0.5974 Remote Similarity NPC472816
0.5974 Remote Similarity NPC321814
0.5962 Remote Similarity NPC472833
0.5939 Remote Similarity NPC317054
0.5935 Remote Similarity NPC130586
0.5935 Remote Similarity NPC164952
0.5935 Remote Similarity NPC212551
0.5935 Remote Similarity NPC302778
0.5926 Remote Similarity NPC158847
0.5897 Remote Similarity NPC174802
0.5894 Remote Similarity NPC327477
0.589 Remote Similarity NPC237812
0.589 Remote Similarity NPC18223
0.5878 Remote Similarity NPC216159
0.5878 Remote Similarity NPC185903
0.5878 Remote Similarity NPC286696
0.5865 Remote Similarity NPC199790
0.586 Remote Similarity NPC224076
0.5849 Remote Similarity NPC472832
0.5849 Remote Similarity NPC18308
0.5827 Remote Similarity NPC75844
0.5823 Remote Similarity NPC316618
0.5823 Remote Similarity NPC93365
0.5823 Remote Similarity NPC226245
0.5816 Remote Similarity NPC144223
0.5814 Remote Similarity NPC163105
0.5789 Remote Similarity NPC256849
0.578 Remote Similarity NPC313514
0.5769 Remote Similarity NPC282531
0.576 Remote Similarity NPC320256
0.5714 Remote Similarity NPC300238
0.5706 Remote Similarity NPC324484
0.5679 Remote Similarity NPC470204
0.5671 Remote Similarity NPC325906
0.566 Remote Similarity NPC52238
0.5644 Remote Similarity NPC470203
0.5644 Remote Similarity NPC323091
0.5639 Remote Similarity NPC329046
0.5639 Remote Similarity NPC47936
0.5625 Remote Similarity NPC120070
0.5625 Remote Similarity NPC313754
0.5625 Remote Similarity NPC100312
0.5625 Remote Similarity NPC204104
0.5625 Remote Similarity NPC54320
0.5625 Remote Similarity NPC311197
0.5603 Remote Similarity NPC109322
0.5602 Remote Similarity NPC290959

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC68938 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
0.8972 High Similarity NPD8836 Approved
0.8136 Intermediate Similarity NPD8831 Approved
0.8136 Intermediate Similarity NPD8833 Approved
0.7481 Intermediate Similarity NPD9083 Clinical (unspecified phase)
0.7424 Intermediate Similarity NPD9484 Clinical (unspecified phase)
0.7414 Intermediate Similarity NPD8861 Approved
0.7414 Intermediate Similarity NPD8862 Approved
0.7414 Intermediate Similarity NPD8859 Approved
0.7388 Intermediate Similarity NPD799 Phase 1
0.7385 Intermediate Similarity NPD8829 Clinical (unspecified phase)
0.7231 Intermediate Similarity NPD870 Clinical (unspecified phase)
0.7217 Intermediate Similarity NPD9194 Approved
0.7217 Intermediate Similarity NPD9193 Approved
0.7077 Intermediate Similarity NPD9408 Phase 3
0.7018 Intermediate Similarity NPD8838 Approved
0.6963 Remote Similarity NPD1058 Discontinued
0.696 Remote Similarity NPD757 Phase 3
0.6917 Remote Similarity NPD9633 Phase 3
0.6866 Remote Similarity NPD248 Discontinued
0.6772 Remote Similarity NPD9132 Discontinued
0.6769 Remote Similarity NPD420 Discontinued
0.6761 Remote Similarity NPD9704 Approved
0.6731 Remote Similarity NPD1567 Clinical (unspecified phase)
0.6718 Remote Similarity NPD8830 Phase 3
0.6716 Remote Similarity NPD8832 Approved
0.6715 Remote Similarity NPD1264 Phase 2
0.6667 Remote Similarity NPD1122 Clinical (unspecified phase)
0.6642 Remote Similarity NPD8826 Approved
0.6617 Remote Similarity NPD9084 Phase 2
0.6564 Remote Similarity NPD2457 Phase 2
0.6564 Remote Similarity NPD2456 Phase 2
0.6557 Remote Similarity NPD8837 Clinical (unspecified phase)
0.6544 Remote Similarity NPD1807 Clinical (unspecified phase)
0.6538 Remote Similarity NPD2478 Clinical (unspecified phase)
0.6514 Remote Similarity NPD8185 Discontinued
0.6514 Remote Similarity NPD8186 Phase 1
0.6493 Remote Similarity NPD579 Clinical (unspecified phase)
0.6489 Remote Similarity NPD76 Approved
0.6489 Remote Similarity NPD9289 Approved
0.6489 Remote Similarity NPD9288 Approved
0.6489 Remote Similarity NPD9292 Approved
0.6474 Remote Similarity NPD1333 Phase 3
0.6466 Remote Similarity NPD306 Approved
0.6452 Remote Similarity NPD1016 Phase 2
0.6452 Remote Similarity NPD1015 Phase 2
0.6434 Remote Similarity NPD3695 Approved
0.6434 Remote Similarity NPD193 Suspended
0.6434 Remote Similarity NPD3696 Approved
0.6429 Remote Similarity NPD8827 Approved
0.6423 Remote Similarity NPD341 Approved
0.6423 Remote Similarity NPD340 Approved
0.642 Remote Similarity NPD2930 Clinical (unspecified phase)
0.6418 Remote Similarity NPD1734 Clinical (unspecified phase)
0.6379 Remote Similarity NPD8565 Clinical (unspecified phase)
0.6378 Remote Similarity NPD8955 Approved
0.6378 Remote Similarity NPD8954 Approved
0.6376 Remote Similarity NPD3708 Phase 2
0.637 Remote Similarity NPD171 Discontinued
0.6345 Remote Similarity NPD185 Approved
0.6301 Remote Similarity NPD4240 Approved
0.6277 Remote Similarity NPD300 Approved
0.6266 Remote Similarity NPD2136 Approved
0.6266 Remote Similarity NPD2135 Approved
0.6266 Remote Similarity NPD2134 Approved
0.6259 Remote Similarity NPD250 Approved
0.6259 Remote Similarity NPD166 Approved
0.6259 Remote Similarity NPD249 Approved
0.6259 Remote Similarity NPD9081 Clinical (unspecified phase)
0.6259 Remote Similarity NPD7158 Phase 1
0.625 Remote Similarity NPD1388 Phase 1
0.625 Remote Similarity NPD1390 Phase 1
0.625 Remote Similarity NPD1389 Clinical (unspecified phase)
0.619 Remote Similarity NPD174 Discontinued
0.6178 Remote Similarity NPD2593 Clinical (unspecified phase)
0.6174 Remote Similarity NPD195 Approved
0.6174 Remote Similarity NPD186 Discovery
0.6165 Remote Similarity NPD9360 Approved
0.6145 Remote Similarity NPD4649 Clinical (unspecified phase)
0.6144 Remote Similarity NPD1369 Phase 2
0.6144 Remote Similarity NPD1750 Clinical (unspecified phase)
0.614 Remote Similarity NPD3419 Clinical (unspecified phase)
0.6129 Remote Similarity NPD2624 Phase 2
0.6107 Remote Similarity NPD1730 Discontinued
0.6094 Remote Similarity NPD8571 Phase 3
0.6093 Remote Similarity NPD548 Clinical (unspecified phase)
0.6083 Remote Similarity NPD9210 Phase 2
0.6065 Remote Similarity NPD1017 Clinical (unspecified phase)
0.6043 Remote Similarity NPD9366 Approved
0.6028 Remote Similarity NPD1705 Discontinued
0.6026 Remote Similarity NPD2646 Discontinued
0.6026 Remote Similarity NPD1732 Phase 3
0.6015 Remote Similarity NPD163 Approved
0.6014 Remote Similarity NPD2618 Phase 1
0.6013 Remote Similarity NPD283 Approved
0.6 Remote Similarity NPD9628 Approved
0.5935 Remote Similarity NPD242 Approved
0.5935 Remote Similarity NPD3107 Discontinued
0.5935 Remote Similarity NPD338 Approved
0.5897 Remote Similarity NPD339 Approved
0.5891 Remote Similarity NPD1816 Clinical (unspecified phase)
0.589 Remote Similarity NPD9133 Approved
0.5867 Remote Similarity NPD3706 Clinical (unspecified phase)
0.5864 Remote Similarity NPD1313 Approved
0.586 Remote Similarity NPD169 Phase 2
0.5856 Remote Similarity NPD2364 Suspended
0.5849 Remote Similarity NPD1869 Phase 2
0.5838 Remote Similarity NPD207 Discontinued
0.5833 Remote Similarity NPD9375 Discontinued
0.5827 Remote Similarity NPD8566 Approved
0.5823 Remote Similarity NPD546 Clinical (unspecified phase)
0.5814 Remote Similarity NPD2963 Phase 1
0.5813 Remote Similarity NPD516 Clinical (unspecified phase)
0.58 Remote Similarity NPD1117 Clinical (unspecified phase)
0.58 Remote Similarity NPD1451 Approved
0.5799 Remote Similarity NPD5962 Phase 2
0.5795 Remote Similarity NPD2446 Approved
0.5795 Remote Similarity NPD2445 Approved
0.5789 Remote Similarity NPD9358 Approved
0.5789 Remote Similarity NPD9373 Approved
0.5789 Remote Similarity NPD9359 Approved
0.5782 Remote Similarity NPD2602 Clinical (unspecified phase)
0.578 Remote Similarity NPD7138 Phase 2
0.5772 Remote Similarity NPD9101 Discontinued
0.5766 Remote Similarity NPD580 Discontinued
0.5765 Remote Similarity NPD3593 Approved
0.5762 Remote Similarity NPD5342 Clinical (unspecified phase)
0.5756 Remote Similarity NPD2868 Clinical (unspecified phase)
0.574 Remote Similarity NPD3341 Clinical (unspecified phase)
0.5732 Remote Similarity NPD214 Approved
0.5732 Remote Similarity NPD213 Clinical (unspecified phase)
0.5732 Remote Similarity NPD2647 Phase 3
0.5725 Remote Similarity NPD9071 Phase 3
0.5724 Remote Similarity NPD9627 Approved
0.5723 Remote Similarity NPD3378 Clinical (unspecified phase)
0.5723 Remote Similarity NPD2793 Discontinued
0.5704 Remote Similarity NPD9374 Approved
0.5698 Remote Similarity NPD1692 Approved
0.5695 Remote Similarity NPD9183 Clinical (unspecified phase)
0.5683 Remote Similarity NPD2221 Clinical (unspecified phase)
0.5676 Remote Similarity NPD1506 Discontinued
0.5673 Remote Similarity NPD1895 Discontinued
0.5671 Remote Similarity NPD1777 Approved
0.5671 Remote Similarity NPD1776 Approved
0.5664 Remote Similarity NPD2191 Discontinued
0.5663 Remote Similarity NPD2875 Clinical (unspecified phase)
0.5659 Remote Similarity NPD4458 Phase 2
0.5659 Remote Similarity NPD4459 Clinical (unspecified phase)
0.5652 Remote Similarity NPD307 Approved
0.5644 Remote Similarity NPD418 Approved
0.5636 Remote Similarity NPD1215 Discontinued
0.5625 Remote Similarity NPD9571 Approved
0.5625 Remote Similarity NPD217 Approved
0.5625 Remote Similarity NPD219 Phase 3
0.5625 Remote Similarity NPD216 Approved
0.5625 Remote Similarity NPD220 Clinical (unspecified phase)
0.5625 Remote Similarity NPD218 Approved
0.562 Remote Similarity NPD1368 Approved
0.5618 Remote Similarity NPD3485 Clinical (unspecified phase)
0.5612 Remote Similarity NPD9409 Discontinued
0.5602 Remote Similarity NPD2333 Discontinued
0.5602 Remote Similarity NPD9582 Phase 3

Structure

External Identifiers

PubChem CID   1044
ChEMBL   CHEMBL302239
ZINC  

Physicochemical Properties

Molecular Weight:  120.04
ALogP:  -0.4204
MLogP:  1.57
XLogP:  -0.134
# Rotatable Bonds:  0
Polar Surface Area:  54.46
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  9

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Biological Activities  
Similar NPs/Drugs