Natural Product: NPC134584

Natural Product ID:  NPC134584
Common Name:   1,2-Dichlorobenzene
IUPAC Name:   1,2-dichlorobenzene
Synonyms:   1,2-Dichloro-Benzene; 1,2-Dichlorobenzene
Molecular Formula:   C6H4Cl2
Standard InCHIKey:  RFFLAFLAYFXFSW-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H
Canonical SMILES:  Clc1ccccc1Cl
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]
NPO21963 Hypericum japonicum Species Hypericaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 5623.4 nM PubChem BioAssay data set
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 7943.3 nM PubChem BioAssay data set
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 3.2 nM PubChem BioAssay data set
NPT46 Individual Protein Thyroid hormone receptor beta-1 Homo sapiens Potency 1122 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 59557.2 nM PubChem BioAssay data set
NPT103 Individual Protein Nuclear receptor ROR-gamma Homo sapiens Potency 16785.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21131.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 9439.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 248 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 77742.1 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 NPC134584 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
0.8983 High Similarity NPC18259
0.8983 High Similarity NPC119076
0.7581 Intermediate Similarity NPC320749
0.7544 Intermediate Similarity NPC11150
0.7273 Intermediate Similarity NPC200624
0.6867 Remote Similarity NPC240134
0.6753 Remote Similarity NPC67863
0.6543 Remote Similarity NPC125549
0.6515 Remote Similarity NPC149436
0.6515 Remote Similarity NPC277704
0.6515 Remote Similarity NPC56072
0.6418 Remote Similarity NPC198841
0.6418 Remote Similarity NPC269586
0.6324 Remote Similarity NPC469807
0.6324 Remote Similarity NPC120441
0.6324 Remote Similarity NPC300345
0.6324 Remote Similarity NPC212114
0.6324 Remote Similarity NPC65873
0.6232 Remote Similarity NPC114327
0.6232 Remote Similarity NPC8235
0.6232 Remote Similarity NPC36357
0.619 Remote Similarity NPC38459
0.619 Remote Similarity NPC33756
0.6143 Remote Similarity NPC169110
0.6143 Remote Similarity NPC147062
0.6143 Remote Similarity NPC147578
0.6056 Remote Similarity NPC45255
0.6056 Remote Similarity NPC238023
0.6056 Remote Similarity NPC210849
0.6056 Remote Similarity NPC150196
0.6056 Remote Similarity NPC135924
0.6056 Remote Similarity NPC54368
0.6056 Remote Similarity NPC310758
0.6056 Remote Similarity NPC246588
0.6056 Remote Similarity NPC248705
0.6 Remote Similarity NPC64270
0.5972 Remote Similarity NPC66517
0.5972 Remote Similarity NPC29680
0.5972 Remote Similarity NPC71009
0.5972 Remote Similarity NPC22786
0.5972 Remote Similarity NPC200745
0.589 Remote Similarity NPC21211
0.589 Remote Similarity NPC22627
0.589 Remote Similarity NPC50266
0.589 Remote Similarity NPC88566
0.589 Remote Similarity NPC113670
0.5889 Remote Similarity NPC174048
0.5889 Remote Similarity NPC322888
0.5811 Remote Similarity NPC198023
0.5811 Remote Similarity NPC32312
0.5811 Remote Similarity NPC155172
0.5811 Remote Similarity NPC291066
0.5733 Remote Similarity NPC178527
0.5733 Remote Similarity NPC36440
0.5676 Remote Similarity NPC45756
0.5658 Remote Similarity NPC267443
0.5658 Remote Similarity NPC6107
0.5658 Remote Similarity NPC52330

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC134584 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
0.6883 Remote Similarity NPD1475 Approved
0.6867 Remote Similarity NPD913 Clinical (unspecified phase)
0.6795 Remote Similarity NPD914 Suspended
0.6667 Remote Similarity NPD9077 Approved
0.6552 Remote Similarity NPD912 Approved
0.6543 Remote Similarity NPD1185 Approved
0.6508 Remote Similarity NPD9072 Clinical (unspecified phase)
0.642 Remote Similarity NPD9302 Approved
0.6341 Remote Similarity NPD5288 Clinical (unspecified phase)
0.6341 Remote Similarity NPD263 Approved
0.6341 Remote Similarity NPD262 Approved
0.6341 Remote Similarity NPD9303 Approved
0.619 Remote Similarity NPD9073 Approved
0.6064 Remote Similarity NPD9475 Clinical (unspecified phase)
0.5909 Remote Similarity NPD9249 Phase 1
0.589 Remote Similarity NPD675 Discontinued
0.5889 Remote Similarity NPD9251 Approved
0.5816 Remote Similarity NPD448 Clinical (unspecified phase)
0.5816 Remote Similarity NPD449 Clinical (unspecified phase)
0.5816 Remote Similarity NPD9699 Approved
0.5811 Remote Similarity NPD173 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   7239
ChEMBL   CHEMBL298461
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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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs