NPASS Natural Product

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

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO29577	Arecae semen	NA	NA	NA				TCMSP*

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Biological Activity

Activity Type	# Activity
AC50	3
Potency	74

Activity Type	# Activity
Individual Protein	35
Organism	1
Others	40
Protein-Protein Interaction	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	Potency		33491.5	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		9888.5	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
NPT11	Individual Protein	Guanine nucleotide-binding protein G(s), subunit alpha	Homo sapiens	Potency		891.3	nM	PubChem BioAssay data set
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency		31622.8	nM	PubChem BioAssay data set
NPT150	Individual Protein	Anthrax lethal factor	Bacillus anthracis	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
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

Showing 1 to 10 of 67 entries

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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).

range	Tanimoto Coefficient
0-0.1	730
0.1-0.2	8709
0.2-0.3	14303
0.3-0.4	6464
0.4-0.5	591
0.5-0.6	82
0.6-0.7	8
0.7-0.8	1
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.5618	Remote Similarity	NPC52330
0.5714	Remote Similarity	NPC36357
0.5714	Remote Similarity	NPC114327
0.5729	Remote Similarity	NPC195713
0.5778	Remote Similarity	NPC105991

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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).

range	Tanimoto Coefficient
0-0.1	578
0.1-0.2	1423
0.2-0.3	3680
0.3-0.4	2663
0.4-0.5	689
0.5-0.6	105
0.6-0.7	18
0.7-0.8	4
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5603	Remote Similarity	NPD5661	Approved
0.5603	Remote Similarity	NPD5662	Approved
0.5635	Remote Similarity	NPD2035	Discontinued
0.5635	Remote Similarity	NPD2832	Approved
0.5636	Remote Similarity	NPD1387	Phase 1

Showing 1 to 5 of 44 entries

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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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