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Compound Detail

CHEMBL3697701

A-079
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CCC(=N\O)/C(C)=C/c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3697701
Name A-079
Phase Preclinical
Structure Type MOL
InChI Key HKROEBDHHKMNBZ-CHBKHGQFSA-N
6
Targets
24
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

207.2
MW (Da)
3.47
ALogP
2
HBA
1
HBD
32.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C12H14FNO
MW 207.25
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.19

Activity Summary

IC50 22 meas. best 7.36
Ki 2 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 IC50 7.36 7.0777 44.0 13
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 7.0 6.6733 101.0 3
Transient receptor potential cation channel subfamily A member 1
CHEMBL1075310
 IC50 6.53 6.325 296.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.34 6.32 457.1 2
Transient receptor potential cation channel subfamily A member 1
CHEMBL6066835
 IC50 6.22 6.0767 600.0 3
Bile salt export pump
CHEMBL6020
 IC50 4.57 4.57 26810.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 720.0 nM Rattus norvegicus
F 37.0 % Rattus norvegicus
T1/2 0.81 hr Rattus norvegicus
Tmax 0.5 hr Rattus norvegicus

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 = 44.0 nM 7.36 Antagonist activity at human wildtype TRPA1 channel expressed in CHO-K1 cells ta... 36622903
Transient receptor potential cation channel subfamily A member 1 IC50 = 51.0 nM 7.29 Electrophysiological assay: Blocking of AITC ( allylthiocyanate, 100 µmol/L)-evo... -
Transient receptor potential cation channel subfamily A member 1 IC50 = 51.0 nM 7.29 Antagonist activity at GFP-tagged human TRPA1 transfected in HEK293F cells asses... 21402443
Transient receptor potential cation channel subfamily A member 1 IC50 = 67.0 nM 7.17 Antagonist activity at human TRPA1 expressed in HEK293F cells assessed as inhibi... 30878828
Transient receptor potential cation channel subfamily A member 1 IC50 = 67.0 nM 7.17 Fluorometric imaging plate reader (FLIPR)-based Ca2+ assay -
Transient receptor potential cation channel subfamily A member 1 IC50 = 67.0 nM 7.17 Antagonist activity at human TRPA1 38941887
Transient receptor potential cation channel subfamily A member 1 IC50 = 67.0 nM 7.17 Antagonist activity at recombinant human TRPA1 expressed in HEK293F cells assess... 21402443
Transient receptor potential cation channel subfamily A member 1 IC50 = 74.0 nM 7.13 FLIPR Calcium Assay: Ca2+ influx was measured using a FLIPR calcium assay kit (R... -
Transient receptor potential cation channel subfamily A member 1 IC50 = 79.43 nM 7.1 Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibit... 30878828
Transient receptor potential cation channel subfamily A member 1 IC50 = 79.0 nM 7.1 Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibit... 30878828
Transient receptor potential cation channel subfamily A member 1 IC50 = 89.0 nM 7.05 Antagonist activity at full length human TRPA1 transfected in HEK293F cells asse... 22319196
Transient receptor potential cation channel subfamily A member 1 IC50 = 98.44 nM 7.01 Radiometric Calcium Assay: The inhibition of TRPA1 receptor activation was measu... -
Transient receptor potential cation channel subfamily A member 1 IC50 = 101.0 nM 7.0 Antagonist activity at GFP-tagged rat TRPA1 transfected in HEK293F cells assesse... 21402443
Transient receptor potential cation channel subfamily A member 1 IC50 = 289.0 nM 6.54 Antagonist activity at rat TRPA1 expressed in HEK293F cells assessed as reductio... 21402443
Transient receptor potential cation channel subfamily A member 1 IC50 = 296.0 nM 6.53 Antagonist activity at mouse TRPA1 expressed in HEK293F cells assessed as reduct... 21402443
Transient receptor potential cation channel subfamily A member 1 IC50 = 330.0 nM 6.48 Antagonist activity at full length rat TRPA1 transfected in HEK293F cells assess... 22319196
Sigma non-opioid intracellular receptor 1 Ki = 457.09 nM 6.34 GPCRScan assay: inhibition of Sigma 1 -
Sigma non-opioid intracellular receptor 1 Ki = 505.48 nM 6.3 GPCRScan assay: inhibition of Sigma 1 -
Transient receptor potential cation channel subfamily A member 1 IC50 = 600.0 nM 6.22 Activation of full length rhesus monkey TRPA1 transfected in HEK293F cells asses... 22319196
Transient receptor potential cation channel subfamily A member 1 IC50 = 600.0 nM 6.22 Antagonist activity at full length rhesus monkey TRPA1 transfected in HEK293F ce... 22319196

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 Fibroblast 320
- 10.6019/CHEMBL5724801 HEK-293T 320
- 10.6019/CHEMBL5724801 U2OS 320
21402443 10.1016/j.pain.2011.01.049 Transient receptor potential cation channel subfamily A member 1 24
21402443 10.1016/j.pain.2011.01.049 ADMET 16
- 10.6019/CHEMBL4507256 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL4507256 Epidermal growth factor receptor 12
- 10.6019/CHEMBL4507256 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4507256 Unchecked 10
- 10.6019/CHEMBL4507256 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4507256 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL5303304 U2OS 7
22319196 10.1124/jpet.111.189902 Transient receptor potential cation channel subfamily A member 1 7
21402443 10.1016/j.pain.2011.01.049 Rattus norvegicus 7
36622903 10.1021/acs.jmedchem.2c01830 Unchecked 5
30878828 10.1016/j.ejmech.2019.02.074 Transient receptor potential cation channel subfamily A member 1 5
- 10.6019/CHEMBL5303304 HEK-293T 5
- 10.6019/CHEMBL4507256 Sigma non-opioid intracellular receptor 1 4
- 10.6019/CHEMBL4507256 GABA-A receptor; anion channel 4
21402443 10.1016/j.pain.2011.01.049 No relevant target 4

Data from ChEMBL 36 via Core Engine