Natural Product: NPC162045

Natural Product ID:  NPC162045
Common Name:   Thiourea
IUPAC Name:   thiourea
Synonyms:   Thiourea
Molecular Formula:   CH4N2S
Standard InCHIKey:  UMGDCJDMYOKAJW-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
Canonical SMILES:  NC(=N)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
NPO1468 Crassostrea virginica Species Ostreidae Eukaryota UNPD*
NPO2419 Macrocentrus cingulum Species Braconidae Eukaryota UNPD*
NPO2610 Chionodoxa gigantea NA NA NA UNPD*
NPO1077 Piper dilatatum Species Piperaceae Eukaryota UNPD*
NPO6679 Tephrosia watsoniana Species Geometridae Eukaryota UNPD*
NPO6060 Amaranthus spinosus Species Amaranthaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT32 Organism Mus musculus Mus musculus IC50 = 1200000 nM 15026070
NPT1347 Protein Family Alcohol dehydrogenase Equus caballus Ki = 42000000 nM 6343601
NPT19 Organism Escherichia coli Escherichia coli Inhibition = 93.8 % 9873700
NPT524 Individual Protein Serine-protein kinase ATM Homo sapiens IC50 = 200 nM 18077363
NPT4884 Individual Protein Serine-protein kinase ATR Homo sapiens IC50 = 200 nM 18077363
NPT4885 Individual Protein Urease Canavalia ensiformis IC10 = 0.021 nM 20828889
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 398.1 nM PubChem BioAssay data set
NPT524 Individual Protein Serine-protein kinase ATM Homo sapiens Potency = 2238.7 nM PubChem BioAssay data set
NPT1466 Organism Escherichia coli K12 Escherichia coli K-12 MIC = 200000000 nM 19223646
NPT1466 Organism Escherichia coli K12 Escherichia coli K-12 MIC = 150000000 nM 19223646
NPT4885 Individual Protein Urease Canavalia ensiformis IC50 = 21000 nM 21981981
NPT4885 Individual Protein Urease Canavalia ensiformis Ki = 19600 nM 21981981
NPT861 Individual Protein Isocitrate dehydrogenase [NADP] cytoplasmic Homo sapiens Potency 44668.4 nM PubChem BioAssay data set
NPT103 Individual Protein Nuclear receptor ROR-gamma Homo sapiens Potency 74978 nM PubChem BioAssay data set
NPT2 Others Unspecified IC50 = 25000 nM 10.1007/s00044-011-9762-6
NPT4885 Individual Protein Urease Canavalia ensiformis IC50 = 21000 nM 10.1007/s00044-011-9804-0
NPT2 Others Unspecified IC50 = 50105 nM 10.1007/s00044-011-9745-7
NPT2 Others Unspecified Inhibition = 8.16 % 10.1007/s00044-011-9745-7
NPT2 Others Unspecified Inhibition = 14.54 % 10.1007/s00044-011-9745-7
NPT2 Others Unspecified Inhibition = 20.92 % 10.1007/s00044-011-9745-7
NPT2 Others Unspecified Inhibition = 8.09 % 10.1007/s00044-011-9745-7
NPT2 Others Unspecified Inhibition = 94.33 % 10.1007/s00044-011-9745-7
NPT4885 Individual Protein Urease Canavalia ensiformis Inhibition = 8 % 10.1007/s00044-010-9491-2
NPT4885 Individual Protein Urease Canavalia ensiformis Inhibition = 15 % 10.1007/s00044-010-9491-2
NPT4885 Individual Protein Urease Canavalia ensiformis Inhibition = 21 % 10.1007/s00044-010-9491-2
NPT4885 Individual Protein Urease Canavalia ensiformis Inhibition = 94 % 10.1007/s00044-010-9491-2
NPT4885 Individual Protein Urease Canavalia ensiformis IC50 = 21000 nM 10.1007/s00044-013-0575-7
NPT4885 Individual Protein Urease Canavalia ensiformis Inhibition = 99 % 10.1007/s00044-013-0575-7
NPT4885 Individual Protein Urease Canavalia ensiformis Inhibition = 97.1 % 10.1007/s00044-013-0575-7
NPT4885 Individual Protein Urease Canavalia ensiformis Ki = 23000 nM 10.1007/s00044-012-0376-4
NPT4885 Individual Protein Urease Canavalia ensiformis IC50 = 51.62 ug/ml 23871903
NPT4885 Individual Protein Urease Canavalia ensiformis Inhibition = 92.2 % 23871903
NPT4885 Individual Protein Urease Canavalia ensiformis IC50 = 51.62 ug/ml 24095755
NPT4885 Individual Protein Urease Canavalia ensiformis Inhibition = 92.2 % 24095755
NPT4885 Individual Protein Urease Canavalia ensiformis Inhibition = 100 % 24095755
NPT4885 Individual Protein Urease Canavalia ensiformis IC50 = 22300 nM 24185379
NPT4885 Individual Protein Urease Canavalia ensiformis Ki = 20010 nM 24486414
NPT4885 Individual Protein Urease Canavalia ensiformis IC50 = 21000 nM 24486414
NPT2 Others Unspecified Potency 26723.9 nM PubChem BioAssay data set
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency 47443.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6164.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 4896.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21423.6 nM PubChem BioAssay data set
NPT2 Others Unspecified IC50 = 21000 nM 24986232
NPT4885 Individual Protein Urease Canavalia ensiformis IC50 = 21500 nM 25305332
NPT4885 Individual Protein Urease Canavalia ensiformis IC50 = 21000 nM 26077497
NPT4885 Individual Protein Urease Canavalia ensiformis IC50 = 21000 nM 26081763
NPT4885 Individual Protein Urease Canavalia ensiformis Inhibition = 88.7 % 26310891
NPT4885 Individual Protein Urease Canavalia ensiformis IC50 = 21250 nM 26310891
NPT4885 Individual Protein Urease Canavalia ensiformis IC50 = 19460 nM 26507431
NPT4885 Individual Protein Urease Canavalia ensiformis IC50 = 22300 nM 10.1039/C5MD00529A
NPT4885 Individual Protein Urease Canavalia ensiformis IC50 = 22300 nM 27480030

  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 NPC162045 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
0.7143 Intermediate Similarity NPC20535
0.65 Remote Similarity NPC250834

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC162045 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
0.7143 Intermediate Similarity NPD9765 Approved
0.7143 Intermediate Similarity NPD9764 Approved

Structure

External Identifiers

PubChem CID   2723790
ChEMBL   CHEMBL260876
ZINC  

Physicochemical Properties

Molecular Weight:  76.01
ALogP:  0.5528
MLogP:  1.24
XLogP:  0.067
# Rotatable Bonds:  2
Polar Surface Area:  88.67
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  4

Download Data

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