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Compound Detail

CHEMBL593902

AP18 5
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CC(=C\c1ccc(Cl)cc1)/C(C)=N/O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL593902
Name AP18 5
Phase Preclinical
Structure Type MOL
InChI Key MHTJEUOFLVQMCL-NJHPPEEMSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

209.7
MW (Da)
3.59
ALogP
2
HBA
1
HBD
32.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H12ClNO
MW 209.68
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.28

Activity Summary

IC50 13 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 IC50 5.76 5.4725 1720.0 8
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 5.47 4.935 3400.0 2
Transient receptor potential cation channel subfamily A member 1
CHEMBL1075310
 IC50 5.35 4.915 4500.0 2
Transient receptor potential cation channel subfamily A member 1
CHEMBL6066835
 IC50 4.25 4.25 56400.0 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 IC50 = 1720.0 nM 5.76 Antagonist activity at full length human TRPA1 expressed in HEK293 cells assesse... 38941887
Transient receptor potential cation channel subfamily A member 1 IC50 = 2200.0 nM 5.66 Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as in... 22325155
Transient receptor potential cation channel subfamily A member 1 IC50 = 2800.0 nM 5.55 Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as [45]Ca2... 19945872
Transient receptor potential cation channel subfamily A member 1 IC50 = 3100.0 nM 5.51 Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as in... 20356305
Transient receptor potential cation channel subfamily A member 1 IC50 = 3100.0 nM 5.51 Antagonist activity at human TRPA1 expressed in CHO cells assessed as inhibition... 30878828
Transient receptor potential cation channel subfamily A member 1 IC50 = 3400.0 nM 5.47 Antagonist activity at Sprague-Dawley rat TRPA1 expressed in rat DRG neurons ass... 22325155
Transient receptor potential cation channel subfamily A member 1 IC50 = 4000.0 nM 5.4 Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibit... 30878828
Transient receptor potential cation channel subfamily A member 1 IC50 = 4500.0 nM 5.35 Antagonist activity at mouse TRPA1 channel expressed in CHO cells assessed as in... 20356305
Transient receptor potential cation channel subfamily A member 1 IC50 = 4466.84 nM 5.35 Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibit... 30878828
Transient receptor potential cation channel subfamily A member 1 IC50 = 9100.0 nM 5.04 Antagonist activity at full length human TRPA1 transfected in HEK293F cells asse... 22319196
Transient receptor potential cation channel subfamily A member 1 IC50 = 33000.0 nM 4.48 Antagonist activity at full length mouse TRPA1 transfected in HEK293F cells asse... 22319196
Transient receptor potential cation channel subfamily A member 1 IC50 = 39900.0 nM 4.4 Antagonist activity at full length rat TRPA1 transfected in HEK293F cells assess... 22319196
Transient receptor potential cation channel subfamily A member 1 IC50 = 56400.0 nM 4.25 Antagonist activity at full length rhesus monkey TRPA1 transfected in HEK293F ce... 22319196

Literature References

PubMed DOI Target Context # Activities
22325155 10.1016/j.bmc.2012.01.020 Transient receptor potential cation channel subfamily A member 1 6
30878828 10.1016/j.ejmech.2019.02.074 Transient receptor potential cation channel subfamily A member 1 5
19945872 10.1016/j.bmcl.2009.10.113 Transient receptor potential cation channel subfamily A member 1 4
30523084 10.1126/science.aat9446 Plasmodium berghei 4
22319196 10.1124/jpet.111.189902 Transient receptor potential cation channel subfamily A member 1 4
20356305 10.1021/jm100062h Transient receptor potential cation channel subfamily A member 1 2
30523084 10.1126/science.aat9446 HepG2-CD81 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
38941887 10.1016/j.bmc.2024.117812 Transient receptor potential cation channel subfamily A member 1 2
22325155 10.1016/j.bmc.2012.01.020 Transient receptor potential cation channel subfamily V member 1 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
38941887 10.1016/j.bmc.2024.117812 Unchecked 1

Data from ChEMBL 36 via Core Engine