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Compound Detail

CHEMBL1086589

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Cc1ccc(C(=O)NC(Sc2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1086589
Phase Preclinical
Structure Type MOL
InChI Key XFAKQJSOOQVAHX-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

419.7
MW (Da)
5.12
ALogP
4
HBA
1
HBD
72.2
PSA (Ų)
0.24
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13Cl3N2O3S
MW 419.72
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.38

Activity Summary

IC50 8 meas. best 6.44
EC50 3 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 8.4 7.23 4.0 2
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 IC50 6.44 5.9757 360.0 7
Transient receptor potential cation channel subfamily A member 1
CHEMBL1075310
 EC50 6.03 6.03 930.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL6066835
 IC50 5.57 5.57 2700.0 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 = 4.0 nM 8.4 Agonist activity at TRPA1 channel in rat DRG neurons assessed as increase in int... 20356305
Transient receptor potential cation channel subfamily A member 1 IC50 = 360.0 nM 6.44 Antagonist activity at human TRPA1 channel assessed as inhibition of trinitrophe... 20356305
Transient receptor potential cation channel subfamily A member 1 IC50 = 560.0 nM 6.25 Antagonist activity at human TRPA1 channel assessed as inhibition of hypertonic ... 20356305
Transient receptor potential cation channel subfamily A member 1 IC50 = 850.0 nM 6.07 Antagonist activity at human TRPA1 channel assessed as inhibition of URB597-indu... 20356305
Transient receptor potential cation channel subfamily A member 1 EC50 = 880.0 nM 6.06 Agonist activity at full length rat TRPA1 transfected in HEK293F cells assessed ... 22319196
Transient receptor potential cation channel subfamily A member 1 EC50 = 930.0 nM 6.03 Agonist activity at full length mouse TRPA1 transfected in HEK293F cells assesse... 22319196
Transient receptor potential cation channel subfamily A member 1 IC50 = 1000.0 nM 6.0 Antagonist activity at full length human TRPA1 transfected in HEK293F cells asse... 22319196
Transient receptor potential cation channel subfamily A member 1 IC50 = 1700.0 nM 5.77 Antagonist activity at human TRPA1 channel assessed as inhibition of 4-hydroxy-2... 20356305
Transient receptor potential cation channel subfamily A member 1 IC50 = 2000.0 nM 5.7 Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isoth... 20356305
Transient receptor potential cation channel subfamily A member 1 IC50 = 2500.0 nM 5.6 Antagonist activity at human TRPA1 channel assessed as inhibition of cynnamaldeh... 20356305
Transient receptor potential cation channel subfamily A member 1 IC50 = 2700.0 nM 5.57 Antagonist activity at full length rhesus monkey TRPA1 transfected in HEK293F ce... 22319196

Literature References

PubMed DOI Target Context # Activities
22319196 10.1124/jpet.111.189902 Transient receptor potential cation channel subfamily A member 1 10
20356305 10.1021/jm100062h Transient receptor potential cation channel subfamily A member 1 9

Data from ChEMBL 36 via Core Engine