NPASS Natural Product

Natural Product: NPC73371

Natural Product ID:	NPC73371
Common Name:	1,3-Dimethylthiourea
IUPAC Name:	1,3-dimethylthiourea
Synonyms:
Molecular Formula:	C3H8N2S
Standard InCHIKey:	VLCDUOXHFNUCKK-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
Canonical SMILES:	CNC(=NC)S
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
NPO24940	Allii sativi bulbus	NA	NA	NA				TCMSP*

Biological Activity

Activity Type	# Activity
Potency	18

Activity Type	# Activity
Individual Protein	4
Others	14

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT2	Others	Unspecified		Potency	54941	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	43641.2	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	13685.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	43641.2	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	68589.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	17373.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	34376.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	30637.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	68589.6	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	61644.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	38895.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	43277.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	61130.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	21872.4	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 NPC73371 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	27870
0.1-0.2	2679
0.2-0.3	259
0.3-0.4	65
0.4-0.5	13
0.5-0.6	3
0.6-0.7	0
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
0.5806	Remote Similarity	NPC230775

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC73371 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	5427
0.1-0.2	3324
0.2-0.3	337
0.3-0.4	60
0.4-0.5	9
0.5-0.6	3
0.6-0.7	0
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7812	Intermediate Similarity	NPD8222	Approved
0.5806	Remote Similarity	NPD8555	Approved
0.5806	Remote Similarity	NPD8554	Approved

Structure

External Identifiers

PubChem CID	2723631
ChEMBL	CHEMBL3189044
ZINC

Physicochemical Properties

Molecular Weight:	104.04
ALogP:	0.4211
MLogP:	1.46
XLogP:	0.498
# Rotatable Bonds:	4
Polar Surface Area:	63.19
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	6

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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Similar NPs/Drugs