Natural Product: NPC52110

Natural Product ID:  NPC52110
Common Name:   4,5-Dibromo-2-Pyrrolic Acid
IUPAC Name:   4,5-dibromo-1H-pyrrole-2-carboxylic acid
Synonyms:  
Molecular Formula:   C5H3Br2NO2
Standard InCHIKey:  ZUROCNHARMFRKA-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H3Br2NO2/c6-2-1-3(5(9)10)8-4(2)7/h1,8H,(H,9,10)
Canonical SMILES:  Brc1[nH]c(cc1Br)C(=O)O
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
NPO27707 Soja hispida Species Fabaceae Eukaryota UNPD*
NPO27012 Laurencia pannosa Species Rhodomelaceae Eukaryota UNPD*
NPO27191 Schistochila appendiculata Species Schistochilaceae Eukaryota UNPD*
NPO27688 Aeonium goochiae Species Crassulaceae Eukaryota UNPD*
NPO20208 Rhinogobius brunneus Species Gobiidae Eukaryota UNPD*
NPO22488 Leptosphaeria oraemaris Species Leptosphaeriaceae Eukaryota UNPD*
NPO11140 Coprinopsis cinerea Species Psathyrellaceae Eukaryota UNPD*
NPO27740 Alcantara ekmaniana NA NA NA UNPD*
NPO27569 Archangelica officinalis Species Apiaceae Eukaryota UNPD*
NPO26895 Baccharis bigelovii Species Asteraceae Eukaryota UNPD*
NPO7497 Guatteria blepharophylla Species Annonaceae Eukaryota UNPD*
NPO27323 Cestrum nocturnum Species Solanaceae Eukaryota UNPD*
NPO27262 Dryopteris inaequalis Species Dryopteridaceae Eukaryota UNPD*
NPO16500 Byssochlamys spectabilis Species Thermoascaceae Eukaryota UNPD*
NPO27648 Cereus aethiops Species Cactaceae Eukaryota UNPD*
NPO27773 Rhododendron ovatum Species Ericaceae Eukaryota UNPD*
NPO17223 Agelas oroides Species Agelasidae Eukaryota UNPD*
NPO27725 Artemisia vestita Species Asteraceae Eukaryota UNPD*
NPO27072 Monochaetum vulcanicum Species Melastomataceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1333 Individual Protein Enoyl-acyl-carrier protein reductase Plasmodium falciparum IC50 > 100 ug/ml 17765547
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 > 50 ug/ml 17765547
NPT844 Organism Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense IC50 = 20.9 ug/ml 17765547
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi IC50 > 30 ug/ml 17765547
NPT633 Organism Leishmania donovani Leishmania donovani IC50 = 7.9 ug/ml 17765547
NPT839 Cell Line L6 Rattus norvegicus IC50 > 90 ug/ml 17765547
NPT2 Others Unspecified Activity = 100 % 2530314
NPT2 Others Unspecified Activity = 40 % 2530314
NPT2 Others Unspecified Activity = 59 % 2530314
NPT2 Others Unspecified Activity = 31 % 2530314
NPT2 Others Unspecified Activity = 13 % 2530314
NPT2 Others Unspecified Activity = 0 % 2530314
NPT2 Others Unspecified Activity = 83 % 2530314
NPT2 Others Unspecified Activity = 99 % 2530314
NPT2 Others Unspecified Activity = 84 % 2530314
NPT2 Others Unspecified Activity = 64 % 2530314
NPT2 Others Unspecified Activity = 70 % 2530314
NPT2 Others Unspecified Activity = 29 % 2530314
NPT2 Others Unspecified Activity = 43 % 2530314
NPT2 Others Unspecified Activity = 39 % 2530314
NPT2 Others Unspecified Activity = 50 % 2530314

  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 NPC52110 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
0.9189 High Similarity NPC142688
0.8986 High Similarity NPC109158
0.8377 Intermediate Similarity NPC298288
0.8377 Intermediate Similarity NPC33229
0.8235 Intermediate Similarity NPC13432
0.8219 Intermediate Similarity NPC150592
0.8027 Intermediate Similarity NPC20021
0.7812 Intermediate Similarity NPC27296
0.7806 Intermediate Similarity NPC260041
0.7684 Intermediate Similarity NPC77061
0.7665 Intermediate Similarity NPC80528
0.7597 Intermediate Similarity NPC85443
0.7578 Intermediate Similarity NPC474236
0.7576 Intermediate Similarity NPC474383
0.7312 Intermediate Similarity NPC302159
0.7209 Intermediate Similarity NPC37268
0.7119 Intermediate Similarity NPC469814
0.7102 Intermediate Similarity NPC184932
0.7102 Intermediate Similarity NPC472861
0.7101 Intermediate Similarity NPC206148
0.7101 Intermediate Similarity NPC476418
0.7083 Intermediate Similarity NPC473706
0.7079 Intermediate Similarity NPC476423
0.7 Intermediate Similarity NPC306160
0.6994 Remote Similarity NPC302647
0.699 Remote Similarity NPC469717
0.6973 Remote Similarity NPC141454
0.6959 Remote Similarity NPC2414
0.6919 Remote Similarity NPC474696
0.6899 Remote Similarity NPC23215
0.6899 Remote Similarity NPC291517
0.6882 Remote Similarity NPC322644
0.6855 Remote Similarity NPC64661
0.6855 Remote Similarity NPC200397
0.6855 Remote Similarity NPC195704
0.6855 Remote Similarity NPC98156
0.6855 Remote Similarity NPC167200
0.6855 Remote Similarity NPC292434
0.6855 Remote Similarity NPC14448
0.6855 Remote Similarity NPC138596
0.6848 Remote Similarity NPC476413
0.6818 Remote Similarity NPC97106
0.6811 Remote Similarity NPC476414
0.68 Remote Similarity NPC273532
0.678 Remote Similarity NPC136441
0.6761 Remote Similarity NPC271927
0.6758 Remote Similarity NPC46022
0.6758 Remote Similarity NPC112489
0.6754 Remote Similarity NPC165599
0.6724 Remote Similarity NPC41717
0.6687 Remote Similarity NPC169308
0.6687 Remote Similarity NPC74928
0.6687 Remote Similarity NPC302717
0.6687 Remote Similarity NPC12831
0.6687 Remote Similarity NPC286529
0.6687 Remote Similarity NPC205604
0.6687 Remote Similarity NPC97230
0.6687 Remote Similarity NPC209281
0.6687 Remote Similarity NPC129753
0.6687 Remote Similarity NPC244087
0.6687 Remote Similarity NPC59839
0.6687 Remote Similarity NPC3698
0.6687 Remote Similarity NPC48171
0.6687 Remote Similarity NPC77582
0.6685 Remote Similarity NPC221873
0.6649 Remote Similarity NPC9635
0.6649 Remote Similarity NPC83111
0.6649 Remote Similarity NPC321428
0.6649 Remote Similarity NPC244741
0.6646 Remote Similarity NPC114033
0.6646 Remote Similarity NPC101130
0.6646 Remote Similarity NPC129412
0.6646 Remote Similarity NPC58268
0.6612 Remote Similarity NPC311282
0.661 Remote Similarity NPC227489
0.661 Remote Similarity NPC28096
0.661 Remote Similarity NPC476421
0.661 Remote Similarity NPC226835
0.661 Remote Similarity NPC54214
0.6596 Remote Similarity NPC46811
0.6592 Remote Similarity NPC476419
0.6582 Remote Similarity NPC325297
0.6576 Remote Similarity NPC63571
0.6576 Remote Similarity NPC111566
0.655 Remote Similarity NPC75135
0.6543 Remote Similarity NPC328029
0.6541 Remote Similarity NPC278434
0.6541 Remote Similarity NPC310633
0.6531 Remote Similarity NPC476524
0.6527 Remote Similarity NPC167400
0.6517 Remote Similarity NPC253810
0.6514 Remote Similarity NPC73687
0.6491 Remote Similarity NPC312860
0.6477 Remote Similarity NPC471944
0.6474 Remote Similarity NPC179701
0.6474 Remote Similarity NPC475870
0.645 Remote Similarity NPC89508
0.644 Remote Similarity NPC262898
0.6432 Remote Similarity NPC241025
0.6432 Remote Similarity NPC82370
0.6432 Remote Similarity NPC474258
0.6429 Remote Similarity NPC82053
0.6418 Remote Similarity NPC50562
0.6404 Remote Similarity NPC470894
0.6402 Remote Similarity NPC114310
0.6402 Remote Similarity NPC472288
0.6398 Remote Similarity NPC160381
0.6386 Remote Similarity NPC67658
0.6379 Remote Similarity NPC212742
0.6378 Remote Similarity NPC132539
0.6378 Remote Similarity NPC207851
0.6375 Remote Similarity NPC71236
0.6368 Remote Similarity NPC19342
0.6364 Remote Similarity NPC473946
0.6355 Remote Similarity NPC312645
0.6354 Remote Similarity NPC186068
0.633 Remote Similarity NPC209917
0.6322 Remote Similarity NPC141353
0.6319 Remote Similarity NPC286195
0.6286 Remote Similarity NPC116573
0.6281 Remote Similarity NPC476525
0.6264 Remote Similarity NPC263455
0.6257 Remote Similarity NPC109447
0.6243 Remote Similarity NPC469976
0.6237 Remote Similarity NPC248782
0.6236 Remote Similarity NPC162268
0.6224 Remote Similarity NPC98864
0.6209 Remote Similarity NPC247980
0.6205 Remote Similarity NPC19696
0.6205 Remote Similarity NPC136957
0.6198 Remote Similarity NPC88315
0.6198 Remote Similarity NPC473821
0.6196 Remote Similarity NPC15573
0.6196 Remote Similarity NPC217372
0.6196 Remote Similarity NPC183662
0.6193 Remote Similarity NPC57398
0.6193 Remote Similarity NPC469716
0.6186 Remote Similarity NPC74153
0.618 Remote Similarity NPC26491
0.6178 Remote Similarity NPC210123
0.6176 Remote Similarity NPC118228
0.6176 Remote Similarity NPC159630
0.6176 Remote Similarity NPC230085
0.6172 Remote Similarity NPC229893
0.6166 Remote Similarity NPC202812
0.6162 Remote Similarity NPC248041
0.6162 Remote Similarity NPC219336
0.6162 Remote Similarity NPC276540
0.6162 Remote Similarity NPC126709
0.6162 Remote Similarity NPC283219
0.6162 Remote Similarity NPC233050
0.6159 Remote Similarity NPC194541
0.6158 Remote Similarity NPC207020
0.6158 Remote Similarity NPC118940
0.6158 Remote Similarity NPC113812
0.615 Remote Similarity NPC283117
0.6146 Remote Similarity NPC74969
0.6134 Remote Similarity NPC48117
0.6134 Remote Similarity NPC476526
0.6134 Remote Similarity NPC329765
0.6126 Remote Similarity NPC144381
0.6124 Remote Similarity NPC243633
0.6124 Remote Similarity NPC175150
0.612 Remote Similarity NPC64055
0.6119 Remote Similarity NPC39679
0.6117 Remote Similarity NPC472285
0.6117 Remote Similarity NPC223189
0.6111 Remote Similarity NPC233380
0.6111 Remote Similarity NPC115232
0.6108 Remote Similarity NPC111275
0.6103 Remote Similarity NPC174281
0.6103 Remote Similarity NPC475286
0.6096 Remote Similarity NPC275292
0.6096 Remote Similarity NPC243381
0.6094 Remote Similarity NPC138370
0.6087 Remote Similarity NPC110500
0.6087 Remote Similarity NPC149155
0.6087 Remote Similarity NPC303225
0.6087 Remote Similarity NPC184408
0.6087 Remote Similarity NPC203468
0.6087 Remote Similarity NPC174576
0.6085 Remote Similarity NPC295158
0.6082 Remote Similarity NPC276517
0.608 Remote Similarity NPC476098
0.6071 Remote Similarity NPC306376
0.6071 Remote Similarity NPC472284
0.607 Remote Similarity NPC270918
0.6069 Remote Similarity NPC112741
0.6069 Remote Similarity NPC257142
0.6065 Remote Similarity NPC174489
0.6058 Remote Similarity NPC168209
0.6054 Remote Similarity NPC267885
0.6048 Remote Similarity NPC29702
0.6047 Remote Similarity NPC200553
0.6047 Remote Similarity NPC279189
0.6044 Remote Similarity NPC78020
0.6043 Remote Similarity NPC317010
0.604 Remote Similarity NPC266249
0.6038 Remote Similarity NPC214142
0.6037 Remote Similarity NPC162002

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC52110 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
0.75 Intermediate Similarity NPD3178 Discontinued
0.6667 Remote Similarity NPD9076 Clinical (unspecified phase)
0.6598 Remote Similarity NPD2715 Clinical (unspecified phase)
0.6546 Remote Similarity NPD2721 Clinical (unspecified phase)
0.6527 Remote Similarity NPD9075 Approved
0.6527 Remote Similarity NPD9074 Approved
0.642 Remote Similarity NPD1631 Approved
0.6404 Remote Similarity NPD2844 Phase 3
0.6378 Remote Similarity NPD1096 Discontinued
0.6287 Remote Similarity NPD107 Approved
0.6278 Remote Similarity NPD1573 Approved
0.6278 Remote Similarity NPD1575 Approved
0.627 Remote Similarity NPD1783 Clinical (unspecified phase)
0.625 Remote Similarity NPD1630 Approved
0.6212 Remote Similarity NPD5901 Discontinued
0.6184 Remote Similarity NPD1996 Discontinued
0.6175 Remote Similarity NPD4736 Clinical (unspecified phase)
0.6154 Remote Similarity NPD1592 Phase 3
0.6136 Remote Similarity NPD276 Clinical (unspecified phase)
0.6087 Remote Similarity NPD482 Approved
0.6075 Remote Similarity NPD1587 Approved
0.6069 Remote Similarity NPD9271 Approved
0.6054 Remote Similarity NPD749 Clinical (unspecified phase)
0.6021 Remote Similarity NPD4948 Discontinued
0.602 Remote Similarity NPD5003 Discontinued
0.6019 Remote Similarity NPD3757 Clinical (unspecified phase)
0.601 Remote Similarity NPD484 Approved
0.6 Remote Similarity NPD8096 Phase 3
0.6 Remote Similarity NPD8097 Phase 3
0.5976 Remote Similarity NPD203 Clinical (unspecified phase)
0.5957 Remote Similarity NPD1643 Phase 3
0.5941 Remote Similarity NPD569 Clinical (unspecified phase)
0.5938 Remote Similarity NPD6141 Clinical (unspecified phase)
0.5934 Remote Similarity NPD1568 Clinical (unspecified phase)
0.5928 Remote Similarity NPD5592 Clinical (unspecified phase)
0.592 Remote Similarity NPD2121 Clinical (unspecified phase)
0.5914 Remote Similarity NPD1586 Approved
0.5897 Remote Similarity NPD9243 Approved
0.5895 Remote Similarity NPD2094 Phase 2
0.5895 Remote Similarity NPD2095 Phase 2
0.5895 Remote Similarity NPD2092 Phase 2
0.5891 Remote Similarity NPD8098 Approved
0.5888 Remote Similarity NPD2289 Phase 3
0.5888 Remote Similarity NPD2290 Phase 3
0.5876 Remote Similarity NPD2564 Approved
0.5876 Remote Similarity NPD2565 Phase 2
0.5873 Remote Similarity NPD6452 Discontinued
0.5872 Remote Similarity NPD5020 Approved
0.5867 Remote Similarity NPD1173 Approved
0.5864 Remote Similarity NPD2091 Phase 2
0.5864 Remote Similarity NPD2096 Phase 2
0.5843 Remote Similarity NPD180 Clinical (unspecified phase)
0.5833 Remote Similarity NPD820 Phase 3
0.5829 Remote Similarity NPD7946 Pre-registration
0.5829 Remote Similarity NPD772 Phase 3
0.5825 Remote Similarity NPD1534 Approved
0.582 Remote Similarity NPD5398 Clinical (unspecified phase)
0.5816 Remote Similarity NPD6665 Discontinued
0.5792 Remote Similarity NPD5140 Approved
0.5792 Remote Similarity NPD5138 Approved
0.5789 Remote Similarity NPD2323 Clinical (unspecified phase)
0.5787 Remote Similarity NPD510 Phase 1
0.5775 Remote Similarity NPD750 Phase 2
0.5769 Remote Similarity NPD6657 Clinical (unspecified phase)
0.5767 Remote Similarity NPD7865 Approved
0.5758 Remote Similarity NPD9080 Approved
0.5753 Remote Similarity NPD1326 Approved
0.5753 Remote Similarity NPD1325 Approved
0.575 Remote Similarity NPD7459 Phase 2
0.5749 Remote Similarity NPD7998 Clinical (unspecified phase)
0.5742 Remote Similarity NPD3243 Approved
0.573 Remote Similarity NPD4554 Clinical (unspecified phase)
0.5729 Remote Similarity NPD6449 Clinical (unspecified phase)
0.5729 Remote Similarity NPD5728 Clinical (unspecified phase)
0.5728 Remote Similarity NPD6376 Discontinued
0.5723 Remote Similarity NPD5352 Clinical (unspecified phase)
0.5722 Remote Similarity NPD3315 Phase 3
0.5721 Remote Similarity NPD7470 Discontinued
0.5714 Remote Similarity NPD2779 Approved
0.5714 Remote Similarity NPD1554 Clinical (unspecified phase)
0.5707 Remote Similarity NPD4862 Clinical (unspecified phase)
0.57 Remote Similarity NPD4506 Discontinued
0.5698 Remote Similarity NPD9343 Clinical (unspecified phase)
0.5687 Remote Similarity NPD8160 Phase 2
0.5682 Remote Similarity NPD6263 Clinical (unspecified phase)
0.5681 Remote Similarity NPD6770 Approved
0.5678 Remote Similarity NPD5975 Clinical (unspecified phase)
0.5674 Remote Similarity NPD6160 Clinical (unspecified phase)
0.5661 Remote Similarity NPD158 Discontinued
0.5659 Remote Similarity NPD3947 Discontinued
0.5659 Remote Similarity NPD6323 Clinical (unspecified phase)
0.5652 Remote Similarity NPD2510 Approved
0.5652 Remote Similarity NPD2509 Approved
0.5648 Remote Similarity NPD7547 Clinical (unspecified phase)
0.5646 Remote Similarity NPD5416 Discontinued
0.564 Remote Similarity NPD5417 Clinical (unspecified phase)
0.5634 Remote Similarity NPD5632 Approved
0.5628 Remote Similarity NPD604 Clinical (unspecified phase)
0.5622 Remote Similarity NPD863 Approved
0.5622 Remote Similarity NPD862 Approved
0.5622 Remote Similarity NPD861 Approved
0.5619 Remote Similarity NPD3918 Approved
0.5619 Remote Similarity NPD5866 Approved
0.5619 Remote Similarity NPD3917 Approved
0.5619 Remote Similarity NPD3916 Clinical (unspecified phase)
0.5615 Remote Similarity NPD7866 Approved
0.5613 Remote Similarity NPD3393 Approved
0.5613 Remote Similarity NPD3389 Approved
0.5613 Remote Similarity NPD2433 Clinical (unspecified phase)
0.5613 Remote Similarity NPD3394 Approved
0.56 Remote Similarity NPD3834 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   161830
ChEMBL   CHEMBL397590
ZINC  

Physicochemical Properties

Molecular Weight:  266.85
ALogP:  0.9738
MLogP:  1.46
XLogP:  1.7
# Rotatable Bonds:  4
Polar Surface Area:  53.09
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  10

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs