Natural Product: NPC56072

Natural Product ID:  NPC56072
Common Name:   Bromobenzene
IUPAC Name:   bromobenzene
Synonyms:   Bromo-Benzene; Bromobenzene
Molecular Formula:   C6H5Br
Standard InCHIKey:  QARVLSVVCXYDNA-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H
Canonical SMILES:  Brc1ccccc1
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
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency = 50118.7 nM PubChem BioAssay data set
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 6.3 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 73.1 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 44668.4 nM PubChem BioAssay data set
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency 25118.9 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 819.9 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 27139.5 nM PubChem BioAssay data set
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency 1258.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61283 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 60757.8 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 NPC56072 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
0.8269 Intermediate Similarity NPC11150
0.8 Intermediate Similarity NPC147578
0.7049 Intermediate Similarity NPC149436
0.7049 Intermediate Similarity NPC277704
0.6935 Remote Similarity NPC198841
0.6935 Remote Similarity NPC269586
0.6825 Remote Similarity NPC469807
0.6825 Remote Similarity NPC212114
0.6825 Remote Similarity NPC120441
0.6825 Remote Similarity NPC300345
0.6825 Remote Similarity NPC65873
0.6719 Remote Similarity NPC119076
0.6719 Remote Similarity NPC18259
0.6719 Remote Similarity NPC36357
0.6719 Remote Similarity NPC8235
0.6719 Remote Similarity NPC114327
0.6615 Remote Similarity NPC169110
0.6615 Remote Similarity NPC147062
0.6582 Remote Similarity NPC319826
0.6515 Remote Similarity NPC54368
0.6515 Remote Similarity NPC248705
0.6515 Remote Similarity NPC135924
0.6515 Remote Similarity NPC150196
0.6515 Remote Similarity NPC134584
0.6515 Remote Similarity NPC200624
0.6515 Remote Similarity NPC45255
0.6515 Remote Similarity NPC210849
0.6515 Remote Similarity NPC238023
0.6515 Remote Similarity NPC246588
0.6515 Remote Similarity NPC310758
0.6462 Remote Similarity NPC64270
0.642 Remote Similarity NPC252149
0.6418 Remote Similarity NPC71009
0.6418 Remote Similarity NPC66517
0.6418 Remote Similarity NPC200745
0.6418 Remote Similarity NPC29680
0.6418 Remote Similarity NPC22786
0.6341 Remote Similarity NPC473345
0.6324 Remote Similarity NPC113670
0.6324 Remote Similarity NPC22627
0.6324 Remote Similarity NPC21211
0.6324 Remote Similarity NPC88566
0.6324 Remote Similarity NPC50266
0.6232 Remote Similarity NPC291066
0.6232 Remote Similarity NPC198023
0.6232 Remote Similarity NPC32312
0.6232 Remote Similarity NPC155172
0.6143 Remote Similarity NPC36440
0.6143 Remote Similarity NPC178527
0.6087 Remote Similarity NPC45756
0.6056 Remote Similarity NPC52330
0.6056 Remote Similarity NPC267443
0.6056 Remote Similarity NPC6107
0.5972 Remote Similarity NPC181786
0.5972 Remote Similarity NPC311343
0.5972 Remote Similarity NPC78954
0.5972 Remote Similarity NPC239931
0.5972 Remote Similarity NPC82770
0.5926 Remote Similarity NPC324624
0.5915 Remote Similarity NPC113837
0.5915 Remote Similarity NPC289915
0.589 Remote Similarity NPC5324
0.589 Remote Similarity NPC200936
0.589 Remote Similarity NPC98880
0.589 Remote Similarity NPC169222
0.589 Remote Similarity NPC246822
0.589 Remote Similarity NPC473206
0.589 Remote Similarity NPC16190
0.589 Remote Similarity NPC235059
0.589 Remote Similarity NPC139416
0.589 Remote Similarity NPC213570
0.5811 Remote Similarity NPC263385
0.5811 Remote Similarity NPC251490
0.5811 Remote Similarity NPC72670
0.5811 Remote Similarity NPC219246
0.5811 Remote Similarity NPC229235
0.5811 Remote Similarity NPC95289
0.5811 Remote Similarity NPC271732
0.5775 Remote Similarity NPC264470
0.5733 Remote Similarity NPC215445
0.5733 Remote Similarity NPC87099
0.5733 Remote Similarity NPC74458
0.5733 Remote Similarity NPC226999
0.5733 Remote Similarity NPC326200
0.5733 Remote Similarity NPC280135
0.5733 Remote Similarity NPC155429
0.5733 Remote Similarity NPC125144
0.5733 Remote Similarity NPC135433
0.5733 Remote Similarity NPC193578
0.5733 Remote Similarity NPC208302
0.5733 Remote Similarity NPC39799
0.5733 Remote Similarity NPC1008
0.5733 Remote Similarity NPC158028
0.5733 Remote Similarity NPC121708
0.5658 Remote Similarity NPC54269
0.5658 Remote Similarity NPC285679
0.5658 Remote Similarity NPC1901
0.5658 Remote Similarity NPC212463
0.5658 Remote Similarity NPC244738
0.5658 Remote Similarity NPC271437

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC56072 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
0.7069 Intermediate Similarity NPD9072 Clinical (unspecified phase)
0.6341 Remote Similarity NPD588 Approved
0.6341 Remote Similarity NPD587 Approved
0.6324 Remote Similarity NPD675 Discontinued
0.6232 Remote Similarity NPD173 Clinical (unspecified phase)
0.589 Remote Similarity NPD9497 Clinical (unspecified phase)
0.5733 Remote Similarity NPD292 Approved
0.5733 Remote Similarity NPD294 Approved
0.5658 Remote Similarity NPD9728 Phase 1

Structure

External Identifiers

PubChem CID   7961
ChEMBL   CHEMBL16068
ZINC  

Physicochemical Properties

Molecular Weight:  155.96
ALogP:  0.8888
MLogP:  2.01
XLogP:  3.441
# Rotatable Bonds:  1
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  7

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs