Natural Product: NPC9639

Natural Product ID:  NPC9639
Common Name:   5-Methyl-1H-Imidazole
IUPAC Name:   5-methyl-1H-imidazole
Synonyms:  
Molecular Formula:   C4H6N2
Standard InCHIKey:  XLSZMDLNRCVEIJ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
Canonical SMILES:  Cc1cnc[nH]1
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
NPO22961 Cordia leucocephala Species Cordiaceae Eukaryota UNPD*
NPO18143 Dendronephthya griffini Species Nephtheidae Eukaryota UNPD*
NPO20680 Erythrina melanacantha Species Fabaceae Eukaryota UNPD*
NPO11523 Erysimum leptophyllum Species Brassicaceae Eukaryota UNPD*
NPO12056 Chondrodendron tomentosum Species Menispermaceae Eukaryota UNPD*
NPO20489 Epilobium hirsutum Species Onagraceae Eukaryota UNPD*
NPO17560 Pancratium sickenbergeri Species Amaryllidaceae Eukaryota UNPD*
NPO21562 Diospyros assimilis Species Ebenaceae Eukaryota UNPD*
NPO20598 Lythrum salicaria Species Lythraceae Eukaryota UNPD*
NPO19912 Vellozia nanuzae Species Velloziaceae Eukaryota UNPD*
NPO18668 Asimina parviflora Species Annonaceae Eukaryota UNPD*
NPO18176 Ephedra sinica Species Ephedraceae Eukaryota UNPD*
NPO20879 Clerodendrum bungei Species Lamiaceae Eukaryota UNPD*
NPO17334 Onopordum acanthium Species Asteraceae Eukaryota UNPD*
NPO19231 Sophora flavescens Species Fabaceae Eukaryota UNPD*
NPO16569 Gymnocalycium schickendantzii Species Cactaceae Eukaryota UNPD*
NPO12313 Haplophyllum obtusifolium Species Rutaceae Eukaryota UNPD*
NPO21038 Lemaireocereus longispinus Species Cactaceae Eukaryota UNPD*
NPO19810 Myxococcus stipitatus Species Myxococcaceae Bacteria UNPD*
NPO20142 Embelia schimperi Species Primulaceae Eukaryota UNPD*
NPO21375 Euphorbia nematocypha Species Euphorbiaceae Eukaryota UNPD*
NPO18286 Lycogala epidendrum Species Enteridiidae Eukaryota UNPD*
NPO4051 Tricholoma columbetta Species Tricholomataceae Eukaryota UNPD*
NPO19511 Dolabella californica Species Aplysiidae Eukaryota UNPD*
NPO5903 Conus mus Species Conidae Eukaryota UNPD*
NPO17849 Centaurea maculosa Species Asteraceae Eukaryota UNPD*
NPO17258 Rhinella marina Species Bufonidae Eukaryota UNPD*
NPO21495 Abelia chinensis Species Caprifoliaceae Eukaryota UNPD*
NPO14241 Planchonia grandis Species Asterolecaniidae Eukaryota UNPD*
NPO20421 Aplophyllum alberti-regelii NA NA NA UNPD*
NPO28202 Helichrysum tenuifolium Species Asteraceae Eukaryota UNPD*
NPO21243 Siphonaria capensis Species Siphonariidae Eukaryota UNPD*
NPO22937 Vernonia fagifolia Species Asteraceae Eukaryota UNPD*
NPO28072 Theonella conica Species Theonellidae Eukaryota UNPD*
NPO20624 Simarouba glauca Species Simaroubaceae Eukaryota UNPD*
NPO21631 Faramea salicifolia Species Rubiaceae Eukaryota UNPD*
NPO20084 Atraphaxis spinosa Species Polygonaceae Eukaryota UNPD*
NPO18473 Plathymenia reticulata Species Fabaceae Eukaryota UNPD*
NPO3152 Morella rubra Species Myricaceae Eukaryota UNPD*
NPO27367 Latrunculia magnifica Species Latrunculiidae Eukaryota UNPD*
NPO21170 Embelia parviflora Species Primulaceae Eukaryota UNPD*
NPO18866 Pteridium esculentum Species Dennstaedtiaceae Eukaryota UNPD*
NPO20843 Monsonia senegalensis Species Geraniaceae Eukaryota UNPD*
NPO19036 Esenbeckia leiocarpa Species Rutaceae Eukaryota UNPD*
NPO19995 Baccharis neglecta Species Asteraceae Eukaryota UNPD*
NPO21108 Eria anomala Species Orchidaceae Eukaryota UNPD*
NPO9968 Shigella dysenteriae Species Enterobacteriaceae Bacteria UNPD*
NPO13449 Syzygium polycephaloides Species Myrtaceae Eukaryota UNPD*
NPO16141 Piper regnellii Species Piperaceae Eukaryota UNPD*
NPO19667 Hypericum styphelioides Species Hypericaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 281.8 nM PubChem BioAssay data set
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 79432.8 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 35481.3 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 16511.3 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 36.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 47067.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 5232.9 nM PubChem BioAssay data set

  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 NPC9639 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
0.9072 High Similarity NPC155498
0.9062 High Similarity NPC111132
0.8469 Intermediate Similarity NPC187191
0.8469 Intermediate Similarity NPC326248
0.8286 Intermediate Similarity NPC327613
0.809 Intermediate Similarity NPC237936
0.7727 Intermediate Similarity NPC68938
0.7565 Intermediate Similarity NPC15566
0.75 Intermediate Similarity NPC273327
0.75 Intermediate Similarity NPC51000
0.7436 Intermediate Similarity NPC180462
0.7333 Intermediate Similarity NPC25465
0.732 Intermediate Similarity NPC190949
0.725 Intermediate Similarity NPC243319
0.719 Intermediate Similarity NPC235501
0.7143 Intermediate Similarity NPC293163
0.7037 Intermediate Similarity NPC476099
0.6944 Remote Similarity NPC59314
0.6905 Remote Similarity NPC18223
0.6905 Remote Similarity NPC237812
0.6881 Remote Similarity NPC18335
0.6842 Remote Similarity NPC313547
0.6744 Remote Similarity NPC185903
0.6744 Remote Similarity NPC286696
0.6609 Remote Similarity NPC41958
0.6596 Remote Similarity NPC100312
0.6596 Remote Similarity NPC204104
0.6541 Remote Similarity NPC174020
0.6526 Remote Similarity NPC270637
0.6496 Remote Similarity NPC148385
0.6496 Remote Similarity NPC63433
0.6493 Remote Similarity NPC327477
0.6493 Remote Similarity NPC197068
0.6484 Remote Similarity NPC126634
0.6435 Remote Similarity NPC4837
0.6435 Remote Similarity NPC312187
0.6387 Remote Similarity NPC278549
0.6346 Remote Similarity NPC326364
0.6328 Remote Similarity NPC57279
0.6306 Remote Similarity NPC174114
0.6306 Remote Similarity NPC87981
0.6288 Remote Similarity NPC210947
0.6283 Remote Similarity NPC476562
0.6281 Remote Similarity NPC252603
0.625 Remote Similarity NPC240084
0.625 Remote Similarity NPC189314
0.6214 Remote Similarity NPC282531
0.6127 Remote Similarity NPC60537
0.6106 Remote Similarity NPC476561
0.6091 Remote Similarity NPC476128
0.6047 Remote Similarity NPC246193
0.6036 Remote Similarity NPC320256
0.6 Remote Similarity NPC470138
0.594 Remote Similarity NPC470140
0.5912 Remote Similarity NPC8590
0.5868 Remote Similarity NPC199790
0.5814 Remote Similarity NPC144223
0.5812 Remote Similarity NPC119133
0.5809 Remote Similarity NPC470139
0.5794 Remote Similarity NPC277608
0.576 Remote Similarity NPC327579
0.5755 Remote Similarity NPC76536
0.5726 Remote Similarity NPC476564
0.5725 Remote Similarity NPC14330
0.5682 Remote Similarity NPC287876
0.5682 Remote Similarity NPC104011
0.568 Remote Similarity NPC158847
0.5652 Remote Similarity NPC332382
0.5648 Remote Similarity NPC262236
0.562 Remote Similarity NPC47936
0.56 Remote Similarity NPC300238

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC9639 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
0.9062 High Similarity NPD8859 Approved
0.9062 High Similarity NPD8861 Approved
0.9062 High Similarity NPD8862 Approved
0.8131 Intermediate Similarity NPD9132 Discontinued
0.809 Intermediate Similarity NPD8185 Discontinued
0.809 Intermediate Similarity NPD8186 Phase 1
0.7767 Intermediate Similarity NPD340 Approved
0.7767 Intermediate Similarity NPD341 Approved
0.7719 Intermediate Similarity NPD1388 Phase 1
0.7719 Intermediate Similarity NPD1390 Phase 1
0.7719 Intermediate Similarity NPD1389 Clinical (unspecified phase)
0.7576 Intermediate Similarity NPD9210 Phase 2
0.75 Intermediate Similarity NPD8838 Approved
0.7436 Intermediate Similarity NPD300 Approved
0.7311 Intermediate Similarity NPD1807 Clinical (unspecified phase)
0.725 Intermediate Similarity NPD9081 Clinical (unspecified phase)
0.6944 Remote Similarity NPD8837 Clinical (unspecified phase)
0.6905 Remote Similarity NPD9133 Approved
0.6905 Remote Similarity NPD9628 Approved
0.6887 Remote Similarity NPD9194 Approved
0.6887 Remote Similarity NPD9193 Approved
0.6881 Remote Similarity NPD8836 Approved
0.6783 Remote Similarity NPD757 Phase 3
0.6726 Remote Similarity NPD8955 Approved
0.6726 Remote Similarity NPD8954 Approved
0.6718 Remote Similarity NPD5342 Clinical (unspecified phase)
0.6701 Remote Similarity NPD8584 Approved
0.6641 Remote Similarity NPD1451 Approved
0.6641 Remote Similarity NPD9183 Clinical (unspecified phase)
0.664 Remote Similarity NPD9650 Phase 3
0.661 Remote Similarity NPD9360 Approved
0.6591 Remote Similarity NPD3706 Clinical (unspecified phase)
0.6541 Remote Similarity NPD9627 Approved
0.629 Remote Similarity NPD579 Clinical (unspecified phase)
0.6286 Remote Similarity NPD1029 Clinical (unspecified phase)
0.6286 Remote Similarity NPD1027 Approved
0.6286 Remote Similarity NPD1030 Approved
0.6281 Remote Similarity NPD9288 Approved
0.6281 Remote Similarity NPD9292 Approved
0.6281 Remote Similarity NPD76 Approved
0.6281 Remote Similarity NPD9289 Approved
0.625 Remote Similarity NPD8833 Approved
0.625 Remote Similarity NPD8831 Approved
0.6241 Remote Similarity NPD875 Clinical (unspecified phase)
0.6197 Remote Similarity NPD1303 Phase 1
0.6174 Remote Similarity NPD1816 Clinical (unspecified phase)
0.617 Remote Similarity NPD1731 Clinical (unspecified phase)
0.6167 Remote Similarity NPD163 Approved
0.6154 Remote Similarity NPD2604 Approved
0.6154 Remote Similarity NPD3697 Discontinued
0.614 Remote Similarity NPD9626 Clinical (unspecified phase)
0.6127 Remote Similarity NPD2180 Approved
0.6111 Remote Similarity NPD1290 Phase 2
0.6102 Remote Similarity NPD9375 Discontinued
0.6084 Remote Similarity NPD695 Discontinued
0.605 Remote Similarity NPD9373 Approved
0.5986 Remote Similarity NPD3130 Discontinued
0.5986 Remote Similarity NPD5768 Phase 2
0.5966 Remote Similarity NPD9412 Discontinued
0.595 Remote Similarity NPD9374 Approved
0.594 Remote Similarity NPD576 Discontinued
0.5938 Remote Similarity NPD515 Phase 1
0.5935 Remote Similarity NPD237 Clinical (unspecified phase)
0.5926 Remote Similarity NPD8787 Clinical (unspecified phase)
0.5918 Remote Similarity NPD1042 Clinical (unspecified phase)
0.5909 Remote Similarity NPD9101 Discontinued
0.5909 Remote Similarity NPD9083 Clinical (unspecified phase)
0.5887 Remote Similarity NPD307 Approved
0.5872 Remote Similarity NPD8786 Approved
0.5856 Remote Similarity NPD9189 Discontinued
0.5854 Remote Similarity NPD1368 Approved
0.5852 Remote Similarity NPD799 Phase 1
0.584 Remote Similarity NPD9409 Discontinued
0.5839 Remote Similarity NPD1122 Clinical (unspecified phase)
0.5812 Remote Similarity NPD9291 Approved
0.5806 Remote Similarity NPD9606 Approved
0.5789 Remote Similarity NPD209 Clinical (unspecified phase)
0.576 Remote Similarity NPD9607 Approved
0.5746 Remote Similarity NPD9484 Clinical (unspecified phase)
0.5726 Remote Similarity NPD9195 Approved
0.5714 Remote Similarity NPD9190 Approved
0.5714 Remote Similarity NPD3347 Clinical (unspecified phase)
0.5714 Remote Similarity NPD3105 Discontinued
0.5691 Remote Similarity NPD9086 Approved
0.5688 Remote Similarity NPD8565 Clinical (unspecified phase)
0.5688 Remote Similarity NPD8835 Approved
0.5682 Remote Similarity NPD8829 Clinical (unspecified phase)
0.5678 Remote Similarity NPD9345 Clinical (unspecified phase)
0.5678 Remote Similarity NPD9371 Clinical (unspecified phase)
0.5678 Remote Similarity NPD9196 Phase 2
0.5672 Remote Similarity NPD1264 Phase 2
0.5652 Remote Similarity NPD9134 Approved
0.5652 Remote Similarity NPD9135 Approved
0.5652 Remote Similarity NPD9255 Phase 2
0.5649 Remote Similarity NPD870 Clinical (unspecified phase)
0.5643 Remote Similarity NPD568 Approved
0.5643 Remote Similarity NPD567 Approved
0.5643 Remote Similarity NPD566 Approved
0.5643 Remote Similarity NPD174 Discontinued
0.5641 Remote Similarity NPD3108 Clinical (unspecified phase)
0.5621 Remote Similarity NPD2478 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   13195
ChEMBL   CHEMBL1230309
ZINC  

Physicochemical Properties

Molecular Weight:  82.05
ALogP:  0.0191
MLogP:  1.68
XLogP:  0.388
# Rotatable Bonds:  1
Polar Surface Area:  28.68
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  6

Download Data

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