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Compound Detail

CHEMBL173443

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CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL173443
Phase Preclinical
Structure Type MOL
InChI Key GAMRBCZMOOMBSQ-CCEZHUSRSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
4.77
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H23NO3
MW 337.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.30

Activity Summary

IC50 11 meas. best 6.5
EC50 2 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily M member 2
CHEMBL1250402
 IC50 6.5 5.8217 320.0 6
Transient receptor potential cation channel subfamily M member 8
CHEMBL1075319
 IC50 5.41 5.41 3900.0 2
Unchecked
CHEMBL612545
 IC50 5.05 5.05 9000.0 1
Cysteinyl leukotriene receptor
CHEMBL2094254
 IC50 4.85 4.85 14000.0 1
Phospholipase A2
CHEMBL4426
 IC50 4.66 4.66 22000.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 EC50 4.55 4.55 28000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily M member 2 IC50 = 320.0 nM 6.5 Inhibition of human TRPM2 expressed in HEK293 cells assessed as reduction in ADP... 29723786
Transient receptor potential cation channel subfamily M member 2 IC50 = 1700.0 nM 5.77 Inhibition of human TRPM2 expressed in HEK293 cells assessed as inhibition of H2... 24304219
Transient receptor potential cation channel subfamily M member 2 IC50 = 1700.0 nM 5.77 Inhibition of human TRPM2 expressed in HEK293 cells assessed as reduction in H2O... 29723786
Transient receptor potential cation channel subfamily M member 2 IC50 = 1700.0 nM 5.77 Inhibition of human TRPM2 expressed in HEK293 cells assessed as reduction in ADP... 29723786
Transient receptor potential cation channel subfamily M member 2 IC50 = 1700.0 nM 5.77 Inhibition of human TRPM2 expressed in HEK293T cells assessed as blocked of ADPR... 33784097
Transient receptor potential cation channel subfamily M member 8 IC50 = 3900.0 nM 5.41 Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in H2O... 29723786
Transient receptor potential cation channel subfamily M member 8 IC50 = 3900.0 nM 5.41 Inhibition of human TRPM8 expressed in HEK293T cells assessed as blocked of ment... 33784097
Transient receptor potential cation channel subfamily M member 2 IC50 = 4500.0 nM 5.35 Inhibition of human TRPM2 expressed in HEK293 cells assessed as reduction in ADP... 29019677
Unchecked IC50 = 9000.0 nM 5.05 Inhibition of cysteinyl leukotriene receptor in guinea pig trachea strip assesse... 28252961
Cysteinyl leukotriene receptor IC50 = 14000.0 nM 4.85 Inhibition of LTC4 induced smooth muscle contraction of guinea pig ileum 3336036
Phospholipase A2 IC50 = 22000.0 nM 4.66 Inhibition of PLA2 (unknown origin) using soybean phosphatidylcholine as substra... 33784097
Transient receptor potential cation channel subfamily A member 1 EC50 = 28183.83 nM 4.55 Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase i... 30878828
Transient receptor potential cation channel subfamily A member 1 EC50 = 28000.0 nM 4.55 Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase i... 30878828

Literature References

PubMed DOI Target Context # Activities
30878828 10.1016/j.ejmech.2019.02.074 Transient receptor potential cation channel subfamily A member 1 6
29723786 10.1016/j.ejmech.2018.04.045 Transient receptor potential cation channel subfamily M member 2 5
33784097 10.1021/acs.jmedchem.0c02129 Transient receptor potential cation channel subfamily M member 2 3
33784097 10.1021/acs.jmedchem.0c02129 Transient receptor potential cation channel subfamily M member 8 3
33784097 10.1021/acs.jmedchem.0c02129 Phospholipase A2 3
3336036 10.1021/jm00396a013 Cysteinyl leukotriene receptor 2
24304219 10.1021/jm401497a Transient receptor potential cation channel subfamily M member 2 1
28252961 10.1021/acs.jmedchem.6b01287 Unchecked 1
29019677 10.1021/acs.jnatprod.7b00515 Transient receptor potential cation channel subfamily M member 2 1
29723786 10.1016/j.ejmech.2018.04.045 Transient receptor potential cation channel subfamily M member 8 1
33784097 10.1021/acs.jmedchem.0c02129 SH-SY5Y 1
34416664 10.1016/j.ejmech.2021.113750 Transient receptor potential cation channel subfamily M member 2 1

Data from ChEMBL 36 via Core Engine