Compound Detail
CHEMBL223708
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
Basic Information
| ChEMBL ID | CHEMBL223708 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBNOTUDDIXOFSN-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
145.2
MW (Da)
1.98
ALogP
1
HBA
1
HBD
32.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.75
Ki 1 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 5.75 | 5.355 | 1800.0 | 2 |
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coum... | 25458499 |
| Cytochrome P450 2A6 | Ki | = | 2400.0 | nM | 5.62 | Irreversible inhibition of human CYP2A6 in baculovirus-infected insect cell syst... | 25458499 |
| Cytochrome P450 2A6 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coum... | 25458499 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25458499 | 10.1016/j.bmc.2014.10.001 | Cytochrome P450 2A6 | 4 |
| 17381079 | 10.1021/jm061425k | Replicase polyprotein 1a | 1 |
Data from ChEMBL 36 via Core Engine