Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1939826

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COCCCOc1cccc([C@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1939826
Phase Preclinical
Structure Type MOL
InChI Key DTVXBNDIMDRBBV-GOSISDBHSA-N
2
Targets
4
Activities
1
Assay Types
7
PK Parameters
7
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
3.23
ALogP
4
HBA
2
HBD
59.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N2O3S
MW 380.47
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.71

Activity Summary

IC50 4 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
 IC50 8.4 8.06 4.0 2
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 IC50 7.89 7.735 13.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 150.0 mL.min-1.g-1 Homo sapiens
CL 230.0 mL.min-1.g-1 Rattus norvegicus
CL 48.33 mL.min-1.kg-1 Rattus norvegicus
CL 4833.33 mL.min-1.kg-1 Rattus norvegicus
F 10.0 % Rattus norvegicus
Fu 0.01 - Rattus norvegicus
T1/2 2.1 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 = 4.0 nM 8.4 Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibitio... 22222037
Transient receptor potential cation channel subfamily A member 1 IC50 = 13.0 nM 7.89 Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibit... 22222037
Transient receptor potential cation channel subfamily A member 1 IC50 = 19.0 nM 7.72 Antagonist activity at rat TRPA1 assessed as inhibition of AITC-induced calcium ... 24953819
Transient receptor potential cation channel subfamily A member 1 IC50 = 26.0 nM 7.58 Antagonist activity at human TRPA1 assessed as inhibition of AITC-induced calciu... 24953819

Literature References

PubMed DOI Target Context # Activities
24953819 10.1016/j.bmcl.2014.05.069 Rattus norvegicus 6
24953819 10.1016/j.bmcl.2014.05.069 Transient receptor potential cation channel subfamily A member 1 4
22222037 10.1016/j.bmcl.2011.12.068 Transient receptor potential cation channel subfamily A member 1 2
24953819 10.1016/j.bmcl.2014.05.069 No relevant target 2
24953819 10.1016/j.bmcl.2014.05.069 Liver microsome 2
24953819 10.1016/j.bmcl.2014.05.069 ADMET 1
24953819 10.1016/j.bmcl.2014.05.069 Plasma 1

Data from ChEMBL 36 via Core Engine