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Compound Detail

CHEMBL233248

ALLYL ISOTHIOCYANATE
Phase I
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Phase I

Basic Information

ChEMBL ID CHEMBL233248
Name ALLYL ISOTHIOCYANATE
Phase Phase I
Structure Type MOL
InChI Key ZOJBYZNEUISWFT-UHFFFAOYSA-N

Known Names

Allyl isothiocyanate Allyl isothiocyanate, stabilized FEMA NO. 2034 Mustard oil NSC-5572 Oil, mustard Oil,mustard
7
Targets
28
Activities
2
Assay Types
0
PK Parameters
20
Publications
7
Known Names
1
Indications

Molecular Properties

99.2
MW (Da)
1.28
ALogP
2
HBA
0
HBD
12.4
PSA (Ų)
0.29
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Year 1988

Extended Properties

Molecular Formula C4H5NS
MW 99.16
Aromatic Rings 0
Heavy Atoms 6
NP-Likeness 0.20

Indications

Pulmonary Fibrosis

Activity Summary

EC50 22 meas. best 6.4
IC50 6 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage migration inhibitory factor
CHEMBL2085
 IC50 6.6 6.28 250.0 2
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 EC50 6.4 5.4379 398.0 14
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 5.85 5.5975 1410.0 4
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 5.77 4.92 1710.0 2
LoVo
CHEMBL614721
 IC50 4.67 4.67 21200.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL1075310
 EC50 4.66 4.66 22000.0 1
Unchecked
CHEMBL612545
 IC50 4.53 4.53 29300.0 1
Sclerotinia sclerotiorum
CHEMBL613280
 EC50 4.15 4.15 71500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage migration inhibitory factor IC50 = 250.0 nM 6.6 Inhibition of macrophage migration inhibitory factor tautomerase activity in hum... 25743213
Transient receptor potential cation channel subfamily A member 1 EC50 = 398.0 nM 6.4 Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as incr... 20806939
Transient receptor potential cation channel subfamily A member 1 EC50 = 500.0 nM 6.3 Agonist activity at TRPA1 isolated from human W138 cells expressed in HEK293T ce... 24484240
Transient receptor potential cation channel subfamily A member 1 EC50 = 580.0 nM 6.24 Activation of human TRPA1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2... 26263397
Macrophage migration inhibitory factor IC50 = 1100.0 nM 5.96 Inhibition of human recombinant macrophage migration inhibitory factor tautomera... 25743213
Transient receptor potential cation channel subfamily A member 1 EC50 = 1120.0 nM 5.95 Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as ca... 21741838
Transient receptor potential cation channel subfamily A member 1 EC50 = 1410.0 nM 5.85 Agonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as ... 37192374
Transient receptor potential cation channel subfamily A member 1 IC50 = 1710.0 nM 5.77 Antagonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed ... 37192374
Transient receptor potential cation channel subfamily A member 1 EC50 = 1900.0 nM 5.72 Activation of TRPA1 channel 20356305
Transient receptor potential cation channel subfamily A member 1 EC50 = 2000.0 nM 5.7 Agonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as ... 25666822
Transient receptor potential cation channel subfamily A member 1 EC50 = 2500.0 nM 5.6 Agonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as ... 22257892
Transient receptor potential cation channel subfamily A member 1 EC50 = 3900.0 nM 5.41 Activation of human TRPA1 expressed in HEK293 cells assessed as increase in calc... 26905390
Transient receptor potential cation channel subfamily A member 1 EC50 = 4000.0 nM 5.4 Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase i... 30878828
Transient receptor potential cation channel subfamily A member 1 EC50 = 4365.16 nM 5.36 Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase i... 30878828
Transient receptor potential cation channel subfamily A member 1 EC50 = 5754.4 nM 5.24 Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as time... 20806939
Transient receptor potential cation channel subfamily A member 1 EC50 = 5813.0 nM 5.24 Agonist activity at rat TRPA1 channel expressed in HEK293 cells assessed as calc... 21741838
Transient receptor potential cation channel subfamily A member 1 EC50 = 8120.0 nM 5.09 Agonist activity at TRPA1 (unknown origin) 32249116
Transient receptor potential cation channel subfamily A member 1 EC50 = 10471.29 nM 4.98 Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells at 75 mV holding... 20806939
Transient receptor potential cation channel subfamily A member 1 EC50 = 12022.64 nM 4.92 Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells at -30 mV holdin... 20806939
LoVo IC50 = 21200.0 nM 4.67 Cytotoxicity against human LoVo cells after 72 hrs by sulforhodamine B assay 28342398

Literature References

PubMed DOI Target Context # Activities
- 10.1016/j.cropro.2011.11.010 Tribolium confusum 28
21370393 10.1002/ps.2126 Sclerotinia sclerotiorum 27
- 10.1016/j.cropro.2011.11.010 Sitophilus oryzae 11
- 10.1016/j.cropro.2010.09.004 Meloidogyne javanica 10
26338358 10.1016/j.bmcl.2015.08.065 Tyrosine-protein phosphatase non-receptor type 1 10
- 10.1016/j.cropro.2011.11.010 Plodia interpunctella 8
26905390 10.1021/acs.jnatprod.5b00396 Transient receptor potential cation channel subfamily A member 1 5
26338358 10.1016/j.bmcl.2015.08.065 Tyrosine-protein phosphatase non-receptor type 11 5
20806939 10.1021/jm100477n Transient receptor potential cation channel subfamily A member 1 5
30878828 10.1016/j.ejmech.2019.02.074 Transient receptor potential cation channel subfamily A member 1 5
17331717 10.1016/j.bmcl.2007.02.024 Staphylococcus aureus 5
21241062 10.1021/jm101199t Cellular tumor antigen p53 4
26263397 10.1021/acs.jnatprod.5b00272 Transient receptor potential cation channel subfamily A member 1 4
26263397 10.1021/acs.jnatprod.5b00272 Transient receptor potential cation channel subfamily V member 1 4
17237762 10.1038/nature05544 Transient receptor potential cation channel subfamily A member 1 3
37192374 10.1021/acs.jmedchem.3c00447 Transient receptor potential cation channel subfamily A member 1 3
25666822 10.1016/j.bmcl.2015.01.039 Transient receptor potential cation channel subfamily A member 1 3
22257892 10.1016/j.bmcl.2011.12.113 Transient receptor potential cation channel subfamily A member 1 2
21741838 10.1016/j.bmcl.2011.06.035 Transient receptor potential cation channel subfamily A member 1 2
24140951 10.1016/j.ejmech.2013.07.005 Amine oxidase [flavin-containing] B 2

Data from ChEMBL 36 via Core Engine