NPASS Natural Product

Natural Product: NPC326253

Natural Product ID:	NPC326253
Common Name:	Cysteamine
IUPAC Name:	2-aminoethanethiol
Synonyms:	Cystagon; Cysteamine; L-1573; MEA; Mercaptamine; Procysbi
Molecular Formula:	C2H7NS
Standard InCHIKey:	UFULAYFCSOUIOV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2
Canonical SMILES:	NCCS
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		PMID[17581819]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[19309105]
NPO20338	Mus musculus	Species	Muridae	Eukaryota		PMID[19425150]

Biological Activity

Activity Type	# Activity
EC50	2
IC50	3
LD50	1
Others	8
Potency	15

Activity Type	# Activity
Cell Line	4
Individual Protein	12
Organism	9
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	LD50	=	450	mg/kg	6887207
NPT32	Organism	Mus musculus	Mus musculus	Survival	=	95	%	6887207
NPT32	Organism	Mus musculus	Mus musculus	Survival	=	80	%	6887207
NPT32	Organism	Mus musculus	Mus musculus	Survival	=	45	%	6887207
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	200000	nM	9357523
NPT315	Cell Line	CEM-SS	Homo sapiens	EC50	=	41600	nM	9207937
NPT315	Cell Line	CEM-SS	Homo sapiens	IC50	=	71000	nM	9207937
NPT315	Cell Line	CEM-SS	Homo sapiens	EC50	=	53700	nM	9207937
NPT315	Cell Line	CEM-SS	Homo sapiens	IC50	>	100000	nM	9207937
NPT1	Others	Radical scavenging activity		Inhibition	=	37	%	16309906
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	80	%	17126019
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	40	%	17126019
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	-7	ug	17126019
NPT613	Individual Protein	Solute carrier family 22 member 1	Homo sapiens	Inhibition	=	2.4	%	18788725
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Potency	=	8199.5	nM	PubChem BioAssay data set
NPT210	Individual Protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	1000	nM	PubChem BioAssay data set
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency		5323.3	nM	PubChem BioAssay data set
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency		14125.4	nM	PubChem BioAssay data set
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency		50118.7	nM	PubChem BioAssay data set
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency		18887.6	nM	PubChem BioAssay data set
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency		19952.6	nM	PubChem BioAssay data set
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency		5972.8	nM	PubChem BioAssay data set
NPT698	Individual Protein	Regulator of G-protein signaling 4	Homo sapiens	Potency		7519.3	nM	PubChem BioAssay data set
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency		19952.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		29855.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		29849.3	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 NPC326253 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	28236
0.1-0.2	2166
0.2-0.3	327
0.3-0.4	100
0.4-0.5	44
0.5-0.6	13
0.6-0.7	3
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.6786	Remote Similarity	NPC322658
0.6552	Remote Similarity	NPC278821
0.6552	Remote Similarity	NPC300059
0.5833	Remote Similarity	NPC309715
0.56	Remote Similarity	NPC27869
0.56	Remote Similarity	NPC309330
0.56	Remote Similarity	NPC28081

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC326253 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	6581
0.1-0.2	2192
0.2-0.3	275
0.3-0.4	77
0.4-0.5	25
0.5-0.6	5
0.6-0.7	4
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD7382	Approved
1.0	High Similarity	NPD7381	Approved
0.6552	Remote Similarity	NPD7380	Approved
0.6129	Remote Similarity	NPD8233	Phase 3
0.6129	Remote Similarity	NPD7372	Phase 2
0.6087	Remote Similarity	NPD7383	Phase 3
0.56	Remote Similarity	NPD8560	Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID	6058
ChEMBL	CHEMBL602
ZINC

Physicochemical Properties

Molecular Weight:	77.03
ALogP:	-0.2157
MLogP:	1.46
XLogP:	0.106
# Rotatable Bonds:	3
Polar Surface Area:	64.82
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	4

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