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name Structure Reference Source Properties Activities Metabolism

phenylthiourea

AlkaPlorer ID: AK004097

Synonym: None

IUPAC Name: phenylthiourea

Structure

SMILES: N=C(S)NC1=CC=CC=C1

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InChI: InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)

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InChIKey: FULZLIGZKMKICU-UHFFFAOYSA-N

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Reference

PubChem CID: 676454

CAS: 103-85-5

NPASS: NPC480469

COCONUT: CNP0415622

Source

Species Genus Family Order Class Phylum Kingdom Domain
Atraphaxis frutescens Atraphaxis Polygonaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 152.22199999999998

TPSA？: 35.88

MolLogP？: 1.96307

Number of H-Donors: 3

Number of H-Acceptors: 1

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Agaricus bisporus Tyrosinase IC50 1300.0 nM 10.1016/j.ejmech.2015.10.033
Agaricus bisporus Tyrosinase IC50 1500.0 nM 10.1016/j.bmcl.2011.09.024
Agaricus bisporus Tyrosinase IC50 1800.0 nM 10.1016/j.bmcl.2008.04.079
Agaricus bisporus Tyrosinase Inhibition 85.0 % 10.1016/j.bmcl.2011.09.024
Agaricus bisporus Tyrosinase Ki 300.0 nM 10.1016/j.ejmech.2015.10.033
Agaricus bisporus Tyrosinase KSV 2.4 10'3/M 10.1016/j.ejmech.2015.10.033
Bacillus anthracis Anthrax lethal factor Potency 31622.8 nM None
Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd) Succinyl-diaminopimelate desuccinylase IC50 100000.0 nM 10.1016/j.bmcl.2009.09.077
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 39810.7 nM None
Homo sapiens Bile acid receptor FXR Potency 6.3 nM None
Homo sapiens Cellular tumor antigen p53 Potency 39.8 nM None
Homo sapiens Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency 25118.9 nM None
Homo sapiens Glucocorticoid receptor Potency 79.4 nM None
Homo sapiens Glucocorticoid receptor Potency 11220.2 nM None
Homo sapiens Interleukin-8 Potency 74978.0 nM None
Homo sapiens Lymphoblastoid cell Potency 79432.8 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 47307.9 nM None
Homo sapiens Nuclear receptor ROR-gamma Potency 2660.3 nM None
Homo sapiens Nuclear receptor ROR-gamma Potency 5955.7 nM None
Homo sapiens Taste receptor type 2 member 38 Activity 0.3 uM None
Homo sapiens Taste receptor type 2 member 38 EC50 2000.0 nM None
Homo sapiens Thyroid stimulating hormone receptor Potency 5011.9 nM None
Homo sapiens Tyrosinase IC50 1800.0 nM 10.1016/j.bmc.2010.01.005
Homo sapiens Tyrosinase Inhibition nan % 10.1016/j.bmc.2010.05.045
Homo sapiens Tyrosinase Ki 1700.0 nM 10.1021/acs.jmedchem.0c00994
Mus musculus B16 IC50 5400.0 nM 10.1016/j.bmcl.2010.02.067
Mus musculus B16 Inhibition 58.0 % 10.1016/j.bmc.2010.01.005
Mus musculus B16 Inhibition 58.0 % 10.1016/j.bmcl.2008.04.079
Mus musculus B16 Inhibition 58.0 % 10.1016/j.bmcl.2010.06.123
Mus musculus B16 Inhibition 84.0 % 10.1016/j.bmcl.2010.02.067
Mus musculus Tyrosinase IC50 1800.0 nM 10.1016/j.bmcl.2010.06.123
Mus musculus Tyrosinase Inhibition 27.0 % 10.1016/j.ejmech.2015.10.033
Mus musculus Tyrosinase Inhibition 54.0 % 10.1016/j.ejmech.2015.10.033
Mus musculus Tyrosinase Inhibition 55.0 % 10.1016/j.ejmech.2015.10.033
Mus musculus Tyrosinase Inhibition 63.0 % 10.1016/j.ejmech.2015.10.033
Rattus norvegicus Nuclear receptor subfamily 1 group I member 2 Potency 39810.7 nM None
None ADMET Activity 38.0 % 10.1016/j.bmc.2010.06.034
None ADMET Survival 106.0 % 10.1016/j.ejmech.2015.10.033
None Molecular identity unknown Activity 81.1 % 10.1016/j.bmc.2010.06.034
None Molecular identity unknown Potency 50118.7 nM None
None No relevant target IC50 200000.0 nM 10.1021/acs.jnatprod.6b00720
None No relevant target LogP 0.54 None 10.1021/jm00218a017
None No relevant target LogP 0.73 None 10.1021/jm00218a017
None Unchecked IC50 58.0 nM 10.1021/acs.jnatprod.6b00720
None Unchecked IC50 11000.0 nM 10.1021/acs.jnatprod.6b00720
None Unchecked IC50 174400.0 nM 10.1016/j.bmcl.2020.127409
None Unchecked Inhibition 50.0 % 10.1021/acs.jmedchem.0c00994
None Unchecked Inhibition nan % 10.1021/acs.jnatprod.1c00971

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT017334 NC(=S)Nc1ccccc1>>NC(Nc1ccccc1)=S=O enzymemap_12635