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Compound Detail

CHEMBL4863549

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O=C(/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)cc1)Nc1ccccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4863549
Phase Preclinical
Structure Type MOL
InChI Key UUTXSEXSQMSUEG-JLHYYAGUSA-N
1
Targets
1
Activities
1
Assay Types
29
PK Parameters
7
Publications
0
Known Names

Molecular Properties

411.4
MW (Da)
5.72
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16F3NO3
MW 411.38
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.86

Activity Summary

IC50 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily M member 2
CHEMBL1250402
 IC50 6.1 6.1 788.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 40930.0 ng.hr.mL-1 Mus musculus
AUC 1872620.0 ng.hr.mL-1 Mus musculus
AUC 5200.0 ng.hr.mL-1 Mus musculus
AUC 18460.0 ng.hr.mL-1 Mus musculus
AUC 156630.0 ng.hr.mL-1 Mus musculus
AUC 5450.0 ng.hr.mL-1 Mus musculus
AUC 18890.0 ng.hr.mL-1 Mus musculus
AUC 160130.0 ng.hr.mL-1 Mus musculus
CL 0.9167 mL.min-1.kg-1 Mus musculus
CL 0.8817 mL.min-1.kg-1 Mus musculus
CL 1.042 mL.min-1.kg-1 Mus musculus
Cmax 59142.4 nM Mus musculus
Cmax 408794.79 nM Mus musculus
Cmax 12324.37 nM Mus musculus
Cmax 31479.41 nM Mus musculus
Cmax 141839.66 nM Mus musculus
F 90.4 % Mus musculus
F 84.8 % Mus musculus
MRT 1.19 hr Mus musculus
MRT 1.7 hr Mus musculus
MRT 2.25 hr Mus musculus
T1/2 1.34 hr Mus musculus
T1/2 3.62 hr Mus musculus
T1/2 0.93 hr Mus musculus
T1/2 1.7 hr Mus musculus
T1/2 1.42 hr Mus musculus
Tmax 0.08 hr Mus musculus
Tmax 0.08 hr Mus musculus
Tmax 0.5 hr Mus musculus

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 = 788.0 nM 6.1 Inhibition of human TRPM2 expressed in HEK293T cells assessed as blocked of ADPR... 33784097

Literature References

PubMed DOI Target Context # Activities
33784097 10.1021/acs.jmedchem.0c02129 ADMET 30
33784097 10.1021/acs.jmedchem.0c02129 Mus musculus 6
33784097 10.1021/acs.jmedchem.0c02129 SH-SY5Y 4
33784097 10.1021/acs.jmedchem.0c02129 Transient receptor potential cation channel subfamily M member 2 3
33784097 10.1021/acs.jmedchem.0c02129 Phospholipase A2 2
33784097 10.1021/acs.jmedchem.0c02129 Transient receptor potential cation channel subfamily M member 8 1
33784097 10.1021/acs.jmedchem.0c02129 Transient receptor potential cation channel subfamily M member 1 1

Data from ChEMBL 36 via Core Engine