Natural Product: NPC119076

Natural Product ID:  NPC119076
Common Name:   1,3-Dichlorobenzene
IUPAC Name:   1,3-dichlorobenzene
Synonyms:   1,3-Dichloro-Benzene; 1,3-Dichlorobenzene
Molecular Formula:   C6H4Cl2
Standard InCHIKey:  ZPQOPVIELGIULI-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H
Canonical SMILES:  Clc1cccc(c1)Cl
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
NPO420 Eucheuma muricatum Species Solieriaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 33491.5 nM PubChem BioAssay data set
NPT103 Individual Protein Nuclear receptor ROR-gamma Homo sapiens Potency 334.9 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 482.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 24541.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 68101.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 42163.2 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency 1.2 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency 54544.6 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency 61644.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2169 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 30419.9 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 NPC119076 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
0.9298 High Similarity NPC18259
0.8983 High Similarity NPC134584
0.7818 Intermediate Similarity NPC11150
0.75 Intermediate Similarity NPC200624
0.7258 Intermediate Similarity NPC320749
0.6933 Remote Similarity NPC67863
0.6719 Remote Similarity NPC56072
0.6719 Remote Similarity NPC149436
0.6719 Remote Similarity NPC277704
0.6709 Remote Similarity NPC125549
0.6615 Remote Similarity NPC269586
0.6615 Remote Similarity NPC198841
0.6515 Remote Similarity NPC469807
0.6515 Remote Similarity NPC300345
0.6515 Remote Similarity NPC212114
0.6515 Remote Similarity NPC65873
0.6515 Remote Similarity NPC120441
0.6418 Remote Similarity NPC114327
0.6418 Remote Similarity NPC8235
0.6418 Remote Similarity NPC36357
0.6395 Remote Similarity NPC322888
0.6341 Remote Similarity NPC33756
0.6341 Remote Similarity NPC38459
0.6324 Remote Similarity NPC147062
0.6324 Remote Similarity NPC169110
0.6324 Remote Similarity NPC147578
0.6235 Remote Similarity NPC240134
0.6232 Remote Similarity NPC310758
0.6232 Remote Similarity NPC150196
0.6232 Remote Similarity NPC45255
0.6232 Remote Similarity NPC248705
0.6232 Remote Similarity NPC210849
0.6232 Remote Similarity NPC238023
0.6232 Remote Similarity NPC54368
0.6232 Remote Similarity NPC135924
0.6232 Remote Similarity NPC246588
0.6176 Remote Similarity NPC64270
0.6143 Remote Similarity NPC66517
0.6143 Remote Similarity NPC71009
0.6143 Remote Similarity NPC200745
0.6143 Remote Similarity NPC29680
0.6143 Remote Similarity NPC22786
0.6056 Remote Similarity NPC113670
0.6056 Remote Similarity NPC21211
0.6056 Remote Similarity NPC88566
0.6056 Remote Similarity NPC50266
0.6056 Remote Similarity NPC22627
0.6023 Remote Similarity NPC174048
0.5972 Remote Similarity NPC32312
0.5972 Remote Similarity NPC291066
0.5972 Remote Similarity NPC198023
0.5972 Remote Similarity NPC155172
0.589 Remote Similarity NPC36440
0.589 Remote Similarity NPC178527
0.5833 Remote Similarity NPC45756
0.5811 Remote Similarity NPC267443
0.5811 Remote Similarity NPC6107
0.5811 Remote Similarity NPC52330
0.5806 Remote Similarity NPC316435
0.5733 Remote Similarity NPC181786
0.5733 Remote Similarity NPC78954
0.5733 Remote Similarity NPC311343
0.5733 Remote Similarity NPC82770
0.5733 Remote Similarity NPC239931
0.5714 Remote Similarity NPC149263
0.5676 Remote Similarity NPC289915
0.5676 Remote Similarity NPC113837
0.5658 Remote Similarity NPC473206
0.5658 Remote Similarity NPC246822
0.5658 Remote Similarity NPC98880
0.5658 Remote Similarity NPC139416
0.5658 Remote Similarity NPC235059
0.5658 Remote Similarity NPC213570
0.5658 Remote Similarity NPC200936
0.5658 Remote Similarity NPC16190
0.5658 Remote Similarity NPC5324
0.5658 Remote Similarity NPC169222

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC119076 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
0.7432 Intermediate Similarity NPD914 Suspended
0.7067 Intermediate Similarity NPD1475 Approved
0.6721 Remote Similarity NPD9072 Clinical (unspecified phase)
0.6709 Remote Similarity NPD1185 Approved
0.6627 Remote Similarity NPD913 Clinical (unspecified phase)
0.6582 Remote Similarity NPD9302 Approved
0.65 Remote Similarity NPD262 Approved
0.65 Remote Similarity NPD9303 Approved
0.65 Remote Similarity NPD5288 Clinical (unspecified phase)
0.65 Remote Similarity NPD263 Approved
0.6395 Remote Similarity NPD9251 Approved
0.6341 Remote Similarity NPD9073 Approved
0.6322 Remote Similarity NPD912 Approved
0.6056 Remote Similarity NPD675 Discontinued
0.6047 Remote Similarity NPD9249 Phase 1
0.6047 Remote Similarity NPD9077 Approved
0.6044 Remote Similarity NPD9482 Approved
0.6044 Remote Similarity NPD9480 Approved
0.6044 Remote Similarity NPD9481 Approved
0.5972 Remote Similarity NPD173 Clinical (unspecified phase)
0.5851 Remote Similarity NPD9722 Approved
0.5851 Remote Similarity NPD9721 Approved
0.5714 Remote Similarity NPD2656 Approved
0.5714 Remote Similarity NPD2655 Approved
0.5663 Remote Similarity NPD472 Approved
0.5658 Remote Similarity NPD9497 Clinical (unspecified phase)
0.5652 Remote Similarity NPD234 Approved
0.5638 Remote Similarity NPD3097 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   10943
ChEMBL   CHEMBL45235
ZINC  

Physicochemical Properties

Molecular Weight:  145.97
ALogP:  1.4886
MLogP:  1.9
XLogP:  2.988
# Rotatable Bonds:  2
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  8

Download Data

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Similar NPs/Drugs