Compound Detail
CHEMBL2387063
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Basic Information
| ChEMBL ID | CHEMBL2387063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWYXLYCDZKRCAD-BQYQJAHWSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
210.3
MW (Da)
3.87
ALogP
1
HBA
0
HBD
9.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.92
EC50 1 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily A member 1 CHEMBL5160 | EC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Transient receptor potential cation channel subfamily A member 1 CHEMBL6007 | IC50 | 4.92 | 4.92 | 12100.0 | 1 |
| Transient receptor potential cation channel subfamily A member 1 CHEMBL5160 | IC50 | 4.75 | 4.75 | 17800.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.58 | 4.58 | 26000.0 | 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 | = | 2400.0 | nM | 5.62 | Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as induction of... | 26750258 |
| Transient receptor potential cation channel subfamily A member 1 | IC50 | = | 12100.0 | nM | 4.92 | Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibit... | 26750258 |
| Transient receptor potential cation channel subfamily A member 1 | IC50 | = | 17800.0 | nM | 4.75 | Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibitio... | 26750258 |
| HT-29 | IC50 | = | 26000.0 | nM | 4.58 | Antiproliferative activity against human HT-29 cells after 3 days by MTT assay | 23623255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23867387 | 10.1016/j.bmc.2013.06.048 | NON-PROTEIN TARGET | 4 |
| 26750258 | 10.1016/j.bmcl.2015.12.065 | Transient receptor potential cation channel subfamily A member 1 | 4 |
| 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 |
| 23623255 | 10.1016/j.bmc.2013.03.072 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine