Natural Product: NPC125549

Natural Product ID:  NPC125549
Common Name:   1-Chloro-4-(4-Chlorophenyl)Sulfonylbenzene
IUPAC Name:   1-chloro-4-(4-chlorophenyl)sulfonylbenzene
Synonyms:  
Molecular Formula:   C12H8Cl2O2S
Standard InCHIKey:  GPAPPPVRLPGFEQ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C12H8Cl2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H
Canonical SMILES:  Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)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
NPO29577 Arecae semen NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 3162.3 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 = 461.1 nM PubChem BioAssay data set
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT150 Individual Protein Anthrax lethal factor Bacillus anthracis Potency = 15848.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 31622.8 nM PubChem BioAssay data set
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 25118.9 nM PubChem BioAssay data set
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 15848.9 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 29092.9 nM PubChem BioAssay data set
NPT63 Individual Protein Bromodomain adjacent to zinc finger domain protein 2B Homo sapiens Potency 89125.1 nM PubChem BioAssay data set
NPT533 Protein-Protein Interaction Runt-related transcription factor 1/Core-binding factor subunit beta Homo sapiens Potency 15848.9 nM PubChem BioAssay data set
NPT546 Individual Protein Retinoid X receptor alpha Homo sapiens Potency 5011.9 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 165.1 nM PubChem BioAssay data set
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 31622.8 nM PubChem BioAssay data set
NPT540 Individual Protein Bile acid receptor FXR Homo sapiens Potency 1.6 nM PubChem BioAssay data set
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Potency 50118.7 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 44668.4 nM PubChem BioAssay data set
NPT98 Individual Protein HERG Homo sapiens Potency 44668.4 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 12589.3 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 28183.8 nM PubChem BioAssay data set
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Potency 31622.8 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 13685.4 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 47307.9 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 66824.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 35481.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 42163.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 74978 nM PubChem BioAssay data set
NPT158 Individual Protein Nuclear receptor subfamily 1 group I member 2 Rattus norvegicus Potency 25118.9 nM PubChem BioAssay data set
NPT158 Individual Protein Nuclear receptor subfamily 1 group I member 2 Rattus norvegicus Potency 39810.7 nM PubChem BioAssay data set
NPT158 Individual Protein Nuclear receptor subfamily 1 group I member 2 Rattus norvegicus Potency 50118.7 nM PubChem BioAssay data set
NPT103 Individual Protein Nuclear receptor ROR-gamma Homo sapiens Potency 33491.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 13845.9 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 38895.2 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 55148.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 13685.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1096.2 nM PubChem BioAssay data set
NPT535 Individual Protein Parathyroid hormone receptor Homo sapiens Potency 100000 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 393.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 39810.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 7789.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 4956 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 22387.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 4915.1 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 55121.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 24633.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 55607.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 3889.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 276.4 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency 98 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 27639.6 nM PubChem BioAssay data set
NPT11 Individual Protein Guanine nucleotide-binding protein G(s), subunit alpha Homo sapiens Potency 891.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 19493.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 15484.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 27869.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 77898.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 5560.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 9888.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 15542.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61877.3 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 9888.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 39042 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency 1396.8 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 22387.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 7760.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1396.8 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 44668.4 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 15848.9 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 NPC125549 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
0.8861 High Similarity NPC67863
0.7662 Intermediate Similarity NPC22627
0.6709 Remote Similarity NPC18259
0.6709 Remote Similarity NPC119076
0.6543 Remote Similarity NPC134584
0.6395 Remote Similarity NPC5324
0.6333 Remote Similarity NPC35599
0.6173 Remote Similarity NPC469807
0.6154 Remote Similarity NPC302129
0.602 Remote Similarity NPC148231
0.5909 Remote Similarity NPC181786
0.5862 Remote Similarity NPC36440
0.5789 Remote Similarity NPC8981
0.5778 Remote Similarity NPC105991
0.5729 Remote Similarity NPC195713
0.5714 Remote Similarity NPC36357
0.5714 Remote Similarity NPC114327
0.5618 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 NPC125549 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
0.8222 Intermediate Similarity NPD912 Approved
0.7778 Intermediate Similarity NPD913 Clinical (unspecified phase)
0.7701 Intermediate Similarity NPD9303 Approved
0.7586 Intermediate Similarity NPD9302 Approved
0.7021 Intermediate Similarity NPD9077 Approved
0.6939 Remote Similarity NPD234 Approved
0.6731 Remote Similarity NPD2833 Approved
0.6731 Remote Similarity NPD2834 Approved
0.6636 Remote Similarity NPD916 Discontinued
0.6598 Remote Similarity NPD2811 Clinical (unspecified phase)
0.6441 Remote Similarity NPD4382 Clinical (unspecified phase)
0.6373 Remote Similarity NPD716 Approved
0.633 Remote Similarity NPD910 Approved
0.6304 Remote Similarity NPD1475 Approved
0.6275 Remote Similarity NPD3832 Clinical (unspecified phase)
0.6211 Remote Similarity NPD423 Phase 3
0.619 Remote Similarity NPD6354 Discontinued
0.6064 Remote Similarity NPD914 Suspended
0.6053 Remote Similarity NPD911 Approved
0.6042 Remote Similarity NPD1185 Approved
0.604 Remote Similarity NPD1007 Discontinued
0.6 Remote Similarity NPD1628 Approved
0.6 Remote Similarity NPD1629 Approved
0.5966 Remote Similarity NPD5057 Phase 3
0.5966 Remote Similarity NPD5056 Approved
0.5877 Remote Similarity NPD1267 Approved
0.5877 Remote Similarity NPD1265 Approved
0.5847 Remote Similarity NPD5569 Clinical (unspecified phase)
0.5794 Remote Similarity NPD1796 Phase 3
0.5785 Remote Similarity NPD2448 Approved
0.5785 Remote Similarity NPD2449 Approved
0.5784 Remote Similarity NPD4728 Approved
0.5752 Remote Similarity NPD2298 Clinical (unspecified phase)
0.5741 Remote Similarity NPD1795 Discontinued
0.5714 Remote Similarity NPD1094 Approved
0.5714 Remote Similarity NPD474 Approved
0.5714 Remote Similarity NPD5288 Clinical (unspecified phase)
0.5702 Remote Similarity NPD1889 Phase 1
0.5667 Remote Similarity NPD653 Discontinued
0.5636 Remote Similarity NPD1387 Phase 1
0.5635 Remote Similarity NPD2035 Discontinued
0.5635 Remote Similarity NPD2832 Approved
0.5603 Remote Similarity NPD5661 Approved
0.5603 Remote Similarity NPD5662 Approved

Structure

External Identifiers

PubChem CID   6625
ChEMBL   CHEMBL1334784
ZINC  

Physicochemical Properties

Molecular Weight:  285.96
ALogP:  1.0634
MLogP:  2.23
XLogP:  3.986
# Rotatable Bonds:  4
Polar Surface Area:  42.52
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  17

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