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Compound Detail

CHEMBL721

ACROLEIN
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Basic Information

ChEMBL ID CHEMBL721
Name ACROLEIN
Phase Preclinical
Structure Type MOL
InChI Key HGINCPLSRVDWNT-UHFFFAOYSA-N

Known Names

Aerolein
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
13
Publications
1
Known Names

Molecular Properties

56.1
MW (Da)
0.37
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.31
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C3H4O
MW 56.06
Aromatic Rings 0
Heavy Atoms 4
NP-Likeness 1.56

Activity Summary

EC50 5 meas. best 6.1
IC50 4 meas. best 4.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 EC50 6.1 5.168 800.0 5
L1210
CHEMBL386
 IC50 4.32 4.32 48000.0 1
CHO
CHEMBL613853
 IC50 4.3 4.3 50000.0 1
CHO-FU
CHEMBL614556
 IC50 4.3 4.3 50000.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 4.28 4.28 52480.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily A member 1 EC50 = 800.0 nM 6.1 Activation of TRPA1 channel 20356305
Transient receptor potential cation channel subfamily A member 1 EC50 = 5000.0 nM 5.3 Activation of TRPA1 17237762
Transient receptor potential cation channel subfamily A member 1 EC50 = 5000.0 nM 5.3 Agonist activity at human TRPA1 expressed in Xenopus oocytes assessed as increas... 30878828
Transient receptor potential cation channel subfamily A member 1 EC50 = 26915.35 nM 4.57 Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase i... 30878828
Transient receptor potential cation channel subfamily A member 1 EC50 = 27000.0 nM 4.57 Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase i... 30878828
L1210 IC50 = 48000.0 nM 4.32 Concentration required to reduce the viability of L1210 cells by 50% after 1-h i... 1992116
CHO IC50 = 50000.0 nM 4.3 Growth inhibitory activity against CHO cells in culture. 7853342
CHO-FU IC50 = 50000.0 nM 4.3 Growth inhibitory activity against CHO/FU cells in culture. 7853342
Sodium-dependent dopamine transporter IC50 = 52480.75 nM 4.28 Inhibition of [3H]dopamine uptake at DAT in rat brain striatal synaptosomes by l... 27996267

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885881 Rattus norvegicus 270
30878828 10.1016/j.ejmech.2019.02.074 Transient receptor potential cation channel subfamily A member 1 6
6541256 10.1021/jm00376a019 Aldehyde dehydrogenase 1A1 2
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] A 2
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] B 2
7853342 10.1021/jm00003a012 CHO 1
7853342 10.1021/jm00003a012 CHO-FU 1
1992116 10.1021/jm00105a030 L1210 1
17237762 10.1038/nature05544 Transient receptor potential cation channel subfamily A member 1 1
20356305 10.1021/jm100062h Transient receptor potential cation channel subfamily A member 1 1
25137375 10.1021/jm500747h Glyceraldehyde-3-phosphate dehydrogenase 1
27996267 10.1021/acs.jmedchem.6b00788 Sodium-dependent dopamine transporter 1
32898762 10.1016/j.ejmech.2020.112740 Glyceraldehyde-3-phosphate dehydrogenase 1

Data from ChEMBL 36 via Core Engine