Compound Detail
CHEMBL2387060
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Basic Information
| ChEMBL ID | CHEMBL2387060 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYPZAZPOYROADP-ZHACJKMWSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
196.2
MW (Da)
3.56
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.77
EC50 1 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily A member 1 CHEMBL5160 | EC50 | 6.24 | 6.24 | 580.0 | 1 |
| Transient receptor potential cation channel subfamily A member 1 CHEMBL6007 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Transient receptor potential cation channel subfamily A member 1 CHEMBL5160 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.71 | 4.71 | 19300.0 | 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 | = | 580.0 | nM | 6.24 | Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as induction of... | 26750258 |
| Transient receptor potential cation channel subfamily A member 1 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of TRPA1 (unknown origin) | 28576617 |
| Transient receptor potential cation channel subfamily A member 1 | IC50 | = | 2200.0 | nM | 5.66 | Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibitio... | 26750258 |
| NON-PROTEIN TARGET | IC50 | = | 19300.0 | nM | 4.71 | Antiproliferative activity against human MDA468 cells by MTT assay | 25455486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28576617 | 10.1016/j.bmcl.2017.05.025 | Transient receptor potential cation channel subfamily A member 1 | 8 |
| 23623255 | 10.1016/j.bmc.2013.03.072 | HT-29 | 3 |
| 26750258 | 10.1016/j.bmcl.2015.12.065 | Transient receptor potential cation channel subfamily A member 1 | 3 |
| 23623255 | 10.1016/j.bmc.2013.03.072 | NON-PROTEIN TARGET | 2 |
| 26750258 | 10.1016/j.bmcl.2015.12.065 | Transient receptor potential cation channel subfamily V member 1 | 2 |
| 25455486 | 10.1016/j.bmcl.2014.10.009 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine