Natural Product: NPC324624

Natural Product ID:  NPC324624
Common Name:   2-Bromo-1-Phenylethanone
IUPAC Name:   2-bromo-1-phenylethanone
Synonyms:  
Molecular Formula:   C8H7BrO
Standard InCHIKey:  LIGACIXOYTUXAW-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2
Canonical SMILES:  BrCC(=O)c1ccccc1
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
NPO17024 Vitis vinifera Species Vitaceae Eukaryota PMID[25518943]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens Ki = 81000 nM 12372498
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens Ratio = 7100 M-1 min-1 12372498
NPT591 Individual Protein Glycogen synthase kinase-3 beta Homo sapiens IC50 = 5000 nM 14561081
NPT321 Protein Family cAMP-dependent protein kinase (PKA) Homo sapiens IC50 > 100000 nM 14561081
NPT591 Individual Protein Glycogen synthase kinase-3 beta Homo sapiens IC50 = 5000 nM 21500862
NPT2 Others Unspecified Potency 54815.3 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency 55270.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61503.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 69008.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 77428.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 55270.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 62014.6 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency 55270.5 nM PubChem BioAssay data set
NPT591 Individual Protein Glycogen synthase kinase-3 beta Homo sapiens IC50 = 5000 nM 26562543

  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 NPC324624 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
0.8974 High Similarity NPC245966
0.8929 High Similarity NPC473345
0.8861 High Similarity NPC2785
0.8861 High Similarity NPC285470
0.8861 High Similarity NPC36342
0.875 High Similarity NPC300205
0.8642 High Similarity NPC190567
0.8642 High Similarity NPC71664
0.8642 High Similarity NPC164086
0.8537 High Similarity NPC145053
0.8537 High Similarity NPC12936
0.8537 High Similarity NPC73978
0.8537 High Similarity NPC273033
0.8333 Intermediate Similarity NPC273758
0.8333 Intermediate Similarity NPC215008
0.8228 Intermediate Similarity NPC285679
0.8148 Intermediate Similarity NPC78500
0.8101 Intermediate Similarity NPC74458
0.8072 Intermediate Similarity NPC151405
0.8072 Intermediate Similarity NPC139901
0.8046 Intermediate Similarity NPC160339
0.8046 Intermediate Similarity NPC307
0.7976 Intermediate Similarity NPC95868
0.7955 Intermediate Similarity NPC69057
0.7955 Intermediate Similarity NPC43945
0.7907 Intermediate Similarity NPC197581
0.7907 Intermediate Similarity NPC39600
0.7882 Intermediate Similarity NPC100039
0.7865 Intermediate Similarity NPC267262
0.7865 Intermediate Similarity NPC157778
0.7848 Intermediate Similarity NPC98880
0.7778 Intermediate Similarity NPC113307
0.7778 Intermediate Similarity NPC418308
0.7765 Intermediate Similarity NPC17408
0.7765 Intermediate Similarity NPC285716
0.775 Intermediate Similarity NPC95289
0.7738 Intermediate Similarity NPC137847
0.7738 Intermediate Similarity NPC76455
0.7727 Intermediate Similarity NPC252067
0.7722 Intermediate Similarity NPC311343
0.7701 Intermediate Similarity NPC149263
0.7692 Intermediate Similarity NPC277277
0.7692 Intermediate Similarity NPC19256
0.7692 Intermediate Similarity NPC173413
0.7683 Intermediate Similarity NPC208075
0.7619 Intermediate Similarity NPC9796
0.7619 Intermediate Similarity NPC329318
0.7609 Intermediate Similarity NPC133461
0.7609 Intermediate Similarity NPC284475
0.7609 Intermediate Similarity NPC110704
0.7561 Intermediate Similarity NPC271437
0.7529 Intermediate Similarity NPC103488
0.7527 Intermediate Similarity NPC188844
0.7527 Intermediate Similarity NPC1682
0.7527 Intermediate Similarity NPC59677
0.7527 Intermediate Similarity NPC155232
0.7527 Intermediate Similarity NPC153885
0.7473 Intermediate Similarity NPC153308
0.7447 Intermediate Similarity NPC246757
0.7447 Intermediate Similarity NPC291070
0.7447 Intermediate Similarity NPC238219
0.7447 Intermediate Similarity NPC289883
0.7442 Intermediate Similarity NPC272260
0.7412 Intermediate Similarity NPC179726
0.7391 Intermediate Similarity NPC325709
0.7368 Intermediate Similarity NPC260233
0.7368 Intermediate Similarity NPC472880
0.7356 Intermediate Similarity NPC477703
0.734 Intermediate Similarity NPC323420
0.7333 Intermediate Similarity NPC123476
0.7312 Intermediate Similarity NPC58872
0.7292 Intermediate Similarity NPC219573
0.7292 Intermediate Similarity NPC185208
0.7273 Intermediate Similarity NPC147578
0.7253 Intermediate Similarity NPC318107
0.7253 Intermediate Similarity NPC164526
0.7234 Intermediate Similarity NPC103346
0.7229 Intermediate Similarity NPC326200
0.7216 Intermediate Similarity NPC156021
0.7216 Intermediate Similarity NPC239185
0.7216 Intermediate Similarity NPC240042
0.7209 Intermediate Similarity NPC298023
0.7195 Intermediate Similarity NPC16190
0.7195 Intermediate Similarity NPC169222
0.7195 Intermediate Similarity NPC235059
0.7143 Intermediate Similarity NPC134882
0.7143 Intermediate Similarity NPC95965
0.7143 Intermediate Similarity NPC75724
0.7143 Intermediate Similarity NPC49994
0.7128 Intermediate Similarity NPC110420
0.7128 Intermediate Similarity NPC303967
0.7128 Intermediate Similarity NPC67585
0.7097 Intermediate Similarity NPC477693
0.7097 Intermediate Similarity NPC477704
0.7053 Intermediate Similarity NPC476484
0.7041 Intermediate Similarity NPC265220
0.7 Intermediate Similarity NPC472879
0.7 Intermediate Similarity NPC476993
0.7 Intermediate Similarity NPC112552
0.7 Intermediate Similarity NPC109514
0.6989 Remote Similarity NPC194326
0.6979 Remote Similarity NPC77273
0.6966 Remote Similarity NPC157055
0.6966 Remote Similarity NPC127343
0.6947 Remote Similarity NPC62765
0.6939 Remote Similarity NPC12695
0.6931 Remote Similarity NPC222390
0.6931 Remote Similarity NPC320891
0.6931 Remote Similarity NPC244427
0.6931 Remote Similarity NPC25458
0.6923 Remote Similarity NPC288903
0.6923 Remote Similarity NPC285773
0.6907 Remote Similarity NPC261181
0.6907 Remote Similarity NPC34243
0.6863 Remote Similarity NPC329556
0.6863 Remote Similarity NPC474866
0.6863 Remote Similarity NPC274443
0.6863 Remote Similarity NPC247976
0.6863 Remote Similarity NPC471829
0.6863 Remote Similarity NPC475939
0.6863 Remote Similarity NPC472691
0.6837 Remote Similarity NPC130398
0.6813 Remote Similarity NPC230068
0.68 Remote Similarity NPC229242
0.6796 Remote Similarity NPC329282
0.6796 Remote Similarity NPC249067
0.6782 Remote Similarity NPC206800
0.6782 Remote Similarity NPC32203
0.6774 Remote Similarity NPC294134
0.6768 Remote Similarity NPC61944
0.6739 Remote Similarity NPC44830
0.6733 Remote Similarity NPC325497
0.6733 Remote Similarity NPC217621
0.6731 Remote Similarity NPC167336
0.6731 Remote Similarity NPC474910
0.6731 Remote Similarity NPC134120
0.6731 Remote Similarity NPC172483
0.67 Remote Similarity NPC103048
0.67 Remote Similarity NPC249912
0.67 Remote Similarity NPC276775
0.67 Remote Similarity NPC92754
0.67 Remote Similarity NPC289201
0.67 Remote Similarity NPC253423
0.6699 Remote Similarity NPC474365
0.6699 Remote Similarity NPC301943
0.6667 Remote Similarity NPC100767
0.6667 Remote Similarity NPC472700
0.6667 Remote Similarity NPC42211
0.6667 Remote Similarity NPC298115
0.6667 Remote Similarity NPC231591
0.6667 Remote Similarity NPC473325
0.6667 Remote Similarity NPC282895
0.6667 Remote Similarity NPC198841
0.6667 Remote Similarity NPC472699
0.6667 Remote Similarity NPC6984
0.6635 Remote Similarity NPC114594
0.6634 Remote Similarity NPC145052
0.6634 Remote Similarity NPC225060
0.6634 Remote Similarity NPC317280
0.6634 Remote Similarity NPC35448
0.6634 Remote Similarity NPC329387
0.6634 Remote Similarity NPC78701
0.6632 Remote Similarity NPC322387
0.6629 Remote Similarity NPC287790
0.6629 Remote Similarity NPC3672
0.6628 Remote Similarity NPC155429
0.6604 Remote Similarity NPC226699
0.6604 Remote Similarity NPC472695
0.6604 Remote Similarity NPC472683
0.6604 Remote Similarity NPC172170
0.6604 Remote Similarity NPC211439
0.6604 Remote Similarity NPC141523
0.6604 Remote Similarity NPC470391
0.6604 Remote Similarity NPC34715
0.6604 Remote Similarity NPC472696
0.6604 Remote Similarity NPC203732
0.6604 Remote Similarity NPC472701
0.6602 Remote Similarity NPC284477
0.6602 Remote Similarity NPC45613
0.6602 Remote Similarity NPC304873
0.6582 Remote Similarity NPC300345
0.6582 Remote Similarity NPC212114
0.6582 Remote Similarity NPC120441
0.6582 Remote Similarity NPC65873
0.6571 Remote Similarity NPC209632
0.6569 Remote Similarity NPC228435
0.6569 Remote Similarity NPC203925
0.6569 Remote Similarity NPC118343
0.6569 Remote Similarity NPC146351
0.6562 Remote Similarity NPC329064
0.6556 Remote Similarity NPC50192
0.6556 Remote Similarity NPC176228
0.6542 Remote Similarity NPC192577
0.6542 Remote Similarity NPC17525
0.6542 Remote Similarity NPC224584
0.6542 Remote Similarity NPC470252
0.6538 Remote Similarity NPC149436
0.6538 Remote Similarity NPC89886
0.6538 Remote Similarity NPC60679
0.6538 Remote Similarity NPC255676

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC324624 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
0.8537 High Similarity NPD942 Approved
0.7976 Intermediate Similarity NPD1507 Clinical (unspecified phase)
0.7955 Intermediate Similarity NPD506 Clinical (unspecified phase)
0.7955 Intermediate Similarity NPD650 Approved
0.7609 Intermediate Similarity NPD7609 Phase 3
0.7527 Intermediate Similarity NPD1508 Approved
0.7527 Intermediate Similarity NPD7631 Approved
0.7292 Intermediate Similarity NPD1843 Approved
0.7253 Intermediate Similarity NPD9259 Approved
0.7253 Intermediate Similarity NPD9257 Approved
0.7241 Intermediate Similarity NPD9490 Approved
0.7216 Intermediate Similarity NPD3495 Discontinued
0.7216 Intermediate Similarity NPD1099 Approved
0.7216 Intermediate Similarity NPD1100 Approved
0.7126 Intermediate Similarity NPD227 Approved
0.7126 Intermediate Similarity NPD225 Approved
0.6947 Remote Similarity NPD9258 Approved
0.6947 Remote Similarity NPD9256 Approved
0.6931 Remote Similarity NPD2171 Approved
0.6931 Remote Similarity NPD2193 Phase 2
0.6931 Remote Similarity NPD2648 Phase 3
0.6931 Remote Similarity NPD1932 Approved
0.6931 Remote Similarity NPD2196 Discontinued
0.6923 Remote Similarity NPD9491 Approved
0.6907 Remote Similarity NPD1202 Approved
0.6889 Remote Similarity NPD226 Approved
0.6863 Remote Similarity NPD1930 Approved
0.6863 Remote Similarity NPD1929 Approved
0.6863 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6796 Remote Similarity NPD2577 Clinical (unspecified phase)
0.6796 Remote Similarity NPD1237 Approved
0.6782 Remote Similarity NPD9716 Approved
0.6735 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6733 Remote Similarity NPD2066 Phase 3
0.6731 Remote Similarity NPD1677 Discontinued
0.6731 Remote Similarity NPD2197 Approved
0.6731 Remote Similarity NPD2192 Approved
0.6667 Remote Similarity NPD9260 Approved
0.6632 Remote Similarity NPD1087 Approved
0.6569 Remote Similarity NPD1238 Approved
0.6542 Remote Similarity NPD2329 Discontinued
0.65 Remote Similarity NPD1693 Approved
0.65 Remote Similarity NPD4094 Approved
0.6495 Remote Similarity NPD800 Approved
0.6481 Remote Similarity NPD664 Approved
0.6481 Remote Similarity NPD1317 Discontinued
0.6476 Remote Similarity NPD164 Approved
0.6458 Remote Similarity NPD4793 Discontinued
0.6442 Remote Similarity NPD813 Approved
0.6429 Remote Similarity NPD1090 Approved
0.6429 Remote Similarity NPD1089 Approved
0.6429 Remote Similarity NPD1086 Approved
0.6422 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6381 Remote Similarity NPD3357 Discontinued
0.6381 Remote Similarity NPD9261 Approved
0.6373 Remote Similarity NPD4657 Approved
0.6373 Remote Similarity NPD4655 Approved
0.6364 Remote Similarity NPD1007 Discontinued
0.6364 Remote Similarity NPD1239 Approved
0.6364 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6327 Remote Similarity NPD5346 Phase 2
0.6327 Remote Similarity NPD5347 Phase 2
0.63 Remote Similarity NPD1088 Approved
0.6273 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6263 Remote Similarity NPD3673 Approved
0.6263 Remote Similarity NPD3672 Approved
0.6239 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6239 Remote Similarity NPD2182 Approved
0.6238 Remote Similarity NPD1563 Approved
0.6211 Remote Similarity NPD3971 Phase 1
0.6195 Remote Similarity NPD1246 Approved
0.6195 Remote Similarity NPD1074 Approved
0.6195 Remote Similarity NPD1075 Approved
0.6195 Remote Similarity NPD1073 Approved
0.619 Remote Similarity NPD675 Discontinued
0.6176 Remote Similarity NPD688 Clinical (unspecified phase)
0.6154 Remote Similarity NPD9495 Approved
0.6147 Remote Similarity NPD9265 Clinical (unspecified phase)
0.6147 Remote Similarity NPD9264 Approved
0.6147 Remote Similarity NPD9263 Approved
0.6147 Remote Similarity NPD9267 Approved
0.6132 Remote Similarity NPD6027 Approved
0.6132 Remote Similarity NPD6024 Approved
0.6118 Remote Similarity NPD173 Clinical (unspecified phase)
0.6117 Remote Similarity NPD1989 Approved
0.6091 Remote Similarity NPD74 Approved
0.6091 Remote Similarity NPD9266 Approved
0.6087 Remote Similarity NPD405 Clinical (unspecified phase)
0.6082 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6075 Remote Similarity NPD6647 Phase 2
0.6058 Remote Similarity NPD1564 Approved
0.6058 Remote Similarity NPD1566 Phase 3
0.6058 Remote Similarity NPD1565 Approved
0.6034 Remote Similarity NPD7610 Discontinued
0.6023 Remote Similarity NPD9497 Clinical (unspecified phase)
0.6019 Remote Similarity NPD5909 Discontinued
0.6 Remote Similarity NPD466 Approved
0.5983 Remote Similarity NPD7009 Phase 2
0.5965 Remote Similarity NPD1241 Discontinued
0.5962 Remote Similarity NPD5206 Clinical (unspecified phase)
0.596 Remote Similarity NPD1282 Approved
0.5943 Remote Similarity NPD742 Approved
0.5943 Remote Similarity NPD7798 Approved
0.5932 Remote Similarity NPD1245 Approved
0.5929 Remote Similarity NPD9508 Approved
0.5913 Remote Similarity NPD690 Clinical (unspecified phase)
0.5913 Remote Similarity NPD5951 Approved
0.5906 Remote Similarity NPD4445 Approved
0.5906 Remote Similarity NPD1531 Approved
0.5905 Remote Similarity NPD9566 Approved
0.5882 Remote Similarity NPD5836 Discontinued
0.5882 Remote Similarity NPD4733 Approved
0.5882 Remote Similarity NPD2345 Approved
0.5882 Remote Similarity NPD1727 Approved
0.5877 Remote Similarity NPD5277 Phase 2
0.5849 Remote Similarity NPD253 Approved
0.5833 Remote Similarity NPD4803 Discontinued
0.5833 Remote Similarity NPD4879 Approved
0.5833 Remote Similarity NPD3836 Clinical (unspecified phase)
0.5833 Remote Similarity NPD7457 Clinical (unspecified phase)
0.5826 Remote Similarity NPD7076 Approved
0.5826 Remote Similarity NPD1175 Approved
0.5826 Remote Similarity NPD7077 Approved
0.5812 Remote Similarity NPD9493 Approved
0.5798 Remote Similarity NPD4196 Clinical (unspecified phase)
0.5794 Remote Similarity NPD3097 Clinical (unspecified phase)
0.5785 Remote Similarity NPD6287 Discontinued
0.5785 Remote Similarity NPD1547 Clinical (unspecified phase)
0.5776 Remote Similarity NPD9281 Approved
0.5776 Remote Similarity NPD853 Approved
0.5776 Remote Similarity NPD851 Approved
0.5769 Remote Similarity NPD1532 Approved
0.5763 Remote Similarity NPD997 Clinical (unspecified phase)
0.5752 Remote Similarity NPD2067 Discontinued
0.5741 Remote Similarity NPD3135 Clinical (unspecified phase)
0.5739 Remote Similarity NPD7094 Approved
0.5739 Remote Similarity NPD6858 Approved
0.5738 Remote Similarity NPD1077 Clinical (unspecified phase)
0.5738 Remote Similarity NPD3972 Approved
0.5738 Remote Similarity NPD4878 Approved
0.5726 Remote Similarity NPD1323 Discontinued
0.5726 Remote Similarity NPD1025 Discontinued
0.5714 Remote Similarity NPD9545 Approved
0.5714 Remote Similarity NPD294 Approved
0.5714 Remote Similarity NPD292 Approved
0.5691 Remote Similarity NPD5157 Phase 1
0.5691 Remote Similarity NPD5158 Clinical (unspecified phase)
0.5691 Remote Similarity NPD5159 Phase 2
0.5686 Remote Similarity NPD689 Discontinued
0.5676 Remote Similarity NPD1766 Approved
0.5676 Remote Similarity NPD1765 Approved
0.5676 Remote Similarity NPD1767 Approved
0.5676 Remote Similarity NPD1018 Approved
0.5676 Remote Similarity NPD1763 Approved
0.5676 Remote Similarity NPD1761 Approved
0.5667 Remote Similarity NPD1217 Clinical (unspecified phase)
0.5656 Remote Similarity NPD1201 Approved
0.5652 Remote Similarity NPD9728 Phase 1
0.5645 Remote Similarity NPD2056 Discontinued
0.5645 Remote Similarity NPD1574 Approved
0.5645 Remote Similarity NPD6330 Clinical (unspecified phase)
0.5645 Remote Similarity NPD1876 Approved
0.5641 Remote Similarity NPD2319 Discontinued
0.5625 Remote Similarity NPD467 Phase 1
0.562 Remote Similarity NPD7163 Clinical (unspecified phase)
0.562 Remote Similarity NPD3412 Clinical (unspecified phase)
0.5619 Remote Similarity NPD1066 Discontinued
0.561 Remote Similarity NPD3355 Approved
0.561 Remote Similarity NPD3356 Approved
0.56 Remote Similarity NPD1593 Approved
0.56 Remote Similarity NPD1470 Approved

Structure

External Identifiers

PubChem CID   6259
ChEMBL   CHEMBL102953
ZINC  

Physicochemical Properties

Molecular Weight:  197.97
ALogP:  0.4232
MLogP:  2.12
XLogP:  3.506
# Rotatable Bonds:  3
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  10

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs