NPASS Natural Product

Natural Product: NPC278758

Natural Product ID:	NPC278758
Common Name:	Dichloroacetic Acid
IUPAC Name:	2,2-dichloroacetic acid
Synonyms:	Dichloroethanoic acid
Molecular Formula:	C2H2Cl2O2
Standard InCHIKey:	JXTHNDFMNIQAHM-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)
Canonical SMILES:	ClC(C(=O)O)Cl
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO16800	Pulicaria dysenterica	Species	Asteraceae	Eukaryota	UNPD*
NPO13323	Uncaria quadrangularis	Species	Rubiaceae	Eukaryota	UNPD*
NPO17890	Platycarphella carlinoides	Species	Asteraceae	Eukaryota	UNPD*
NPO14808	Ainsliaea dissecta	Species	Asteraceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
EC50	1
IC50	6
Others	6
Potency	18

Activity Type	# Activity
Individual Protein	5
Organism	1
Others	24
Protein Family	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2826	Protein Family	Pyruvate dehydrogenase kinase	Homo sapiens	IC50	>	2000000	nM	10465550
NPT2	Others	Unspecified		EC50	=	100000	nM	10465550
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Activity	=	-1.829		18406150
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	70.8	nM	PubChem BioAssay data set
NPT150	Individual Protein	Anthrax lethal factor	Bacillus anthracis	Potency	=	5011.9	nM	PubChem BioAssay data set
NPT249	Individual Protein	Glucocorticoid receptor	Homo sapiens	Potency		707.9	nM	PubChem BioAssay data set
NPT46	Individual Protein	Thyroid hormone receptor beta-1	Homo sapiens	Potency		158.5	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		13800.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		6113.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		56234.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		68589.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		70547.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		2.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		84.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		27306	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		11287.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		61130.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		37578	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		3089.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		6007	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		56571.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	11470000	nM	26653539
NPT2	Others	Unspecified		Activity	=	2.8	%	26653539
NPT2	Others	Unspecified		Activity	=	26.8	%	26653539
NPT2	Others	Unspecified		Activity	=	20.7	%	26653539
NPT2	Others	Unspecified		Activity	=	45.4	%	26653539
NPT2	Others	Unspecified		Activity	=	15	%	26653539
NPT2	Others	Unspecified		IC50	=	11830000	nM	26653539
NPT2	Others	Unspecified		IC50	=	8290000	nM	26653539
NPT2	Others	Unspecified		IC50	=	12190000	nM	26653539
NPT2	Others	Unspecified		IC50	=	13870000	nM	26653539

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 NPC278758 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	15263
0.1-0.2	14266
0.2-0.3	1077
0.3-0.4	232
0.4-0.5	36
0.5-0.6	11
0.6-0.7	2
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9167	High Similarity	NPC158994
0.8333	Intermediate Similarity	NPC326511
0.6129	Remote Similarity	NPC231957
0.6111	Remote Similarity	NPC321569
0.5926	Remote Similarity	NPC328456
0.5862	Remote Similarity	NPC321100
0.5769	Remote Similarity	NPC68873
0.5769	Remote Similarity	NPC7922

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC278758 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	6445
0.1-0.2	2239
0.2-0.3	348
0.3-0.4	85
0.4-0.5	30
0.5-0.6	11
0.6-0.7	0
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9167	High Similarity	NPD7349	Approved
0.9167	High Similarity	NPD7350	Phase 1
0.8333	Intermediate Similarity	NPD7388	Approved
0.5862	Remote Similarity	NPD7355	Approved
0.5769	Remote Similarity	NPD7364	Approved

Structure

External Identifiers

PubChem CID	6597
ChEMBL	CHEMBL13960
ZINC

Physicochemical Properties

Molecular Weight:	127.94
ALogP:	0.9652
MLogP:	1.24
XLogP:	0.571
# Rotatable Bonds:	4
Polar Surface Area:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	6

Download Data

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