Compound Detail
CHEMBL4870870
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Cn1cnc2ncn(Cc3nc([C@H]4[C@@H]5CN(c6cccc(Cl)c6)C[C@@H]54)no3)c(=O)c21
Basic Information
| ChEMBL ID | CHEMBL4870870 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXCDDIGJGSYRSZ-FOLVSLTJSA-N |
4
Targets
5
Activities
2
Assay Types
8
PK Parameters
8
Publications
0
Known Names
Molecular Properties
423.9
MW (Da)
2.06
ALogP
9
HBA
0
HBD
94.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.54
EC50 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily A member 1 CHEMBL6007 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.54 | 8.32 | 2.9 | 2 |
| Rattus norvegicus CHEMBL376 | EC50 | 8.1 | 8.1 | 7.9 | 1 |
| Transient receptor potential cation channel subfamily A member 1 CHEMBL5160 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 214.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 11.0 | mL.min-1.kg-1 | Homo sapiens |
| F | 20.0 | % | Rattus norvegicus |
| T1/2 | 6.4 | hr | Rattus norvegicus |
| T1/2 | 6.4 | 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 | = | 2.9 | nM | 8.54 | Antagonist activity at human TRPA1 expressed in CHO cells measured by calcium ba... | 34413952 |
| Unchecked | IC50 | = | 2.9 | nM | 8.54 | Antagonist activity at human TRPA1 expressed in CHO cells assessed as cinnamalde... | 33749283 |
| Rattus norvegicus | EC50 | = | 7.9 | nM | 8.1 | Antinociceptive activity against AITC-induced rat pain model assessed as nocifen... | 33749283 |
| Transient receptor potential cation channel subfamily A member 1 | IC50 | = | 7.9 | nM | 8.1 | Antagonist activity at rat TRPA1 | 34413952 |
| Unchecked | IC50 | = | 7.9 | nM | 8.1 | Antagonist activity at rat TRPA1 expressed in CHO cells assessed as cinnamaldehy... | 33749283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33749283 | 10.1021/acs.jmedchem.0c02023 | ADMET | 10 |
| 34413952 | 10.1021/acsmedchemlett.1c00305 | ADMET | 9 |
| 33749283 | 10.1021/acs.jmedchem.0c02023 | Transient receptor potential cation channel subfamily A member 1 | 4 |
| 34413952 | 10.1021/acsmedchemlett.1c00305 | Transient receptor potential cation channel subfamily A member 1 | 3 |
| 33749283 | 10.1021/acs.jmedchem.0c02023 | No relevant target | 3 |
| 34413952 | 10.1021/acsmedchemlett.1c00305 | No relevant target | 2 |
| 33749283 | 10.1021/acs.jmedchem.0c02023 | Unchecked | 2 |
| 33749283 | 10.1021/acs.jmedchem.0c02023 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine