Compound Detail
CHEMBL3601433
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 | CHEMBL3601433 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTUMFLJDHUBKMO-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
276.3
MW (Da)
4.51
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A2 CHEMBL3356 | Ki | 7.52 | 6.94 | 30.0 | 2 |
| Cytochrome P450 1B1 CHEMBL4878 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | Ki | 6.37 | 6.37 | 430.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.0275 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A2 | Ki | = | 30.0 | nM | 7.52 | Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase a... | 26222195 |
| Cytochrome P450 1B1 | Ki | = | 180.0 | nM | 6.75 | Inhibition of human microsomal CYP1B1-dependent ethoxyresorufin-O-deethylase act... | 26222195 |
| Cytochrome P450 1A1 | Ki | = | 430.0 | nM | 6.37 | Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase act... | 26222195 |
| Cytochrome P450 1A2 | Ki | = | 440.0 | nM | 6.36 | Time-dependent inhibition of human microsomal CYP1A2-dependent methoxyresorufin-... | 26222195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26222195 | 10.1021/acs.jmedchem.5b00494 | Cytochrome P450 1A2 | 7 |
| 26222195 | 10.1021/acs.jmedchem.5b00494 | Cytochrome P450 1A1 | 3 |
| 26222195 | 10.1021/acs.jmedchem.5b00494 | Cytochrome P450 1B1 | 3 |
| 26222195 | 10.1021/acs.jmedchem.5b00494 | Unchecked | 2 |
| 26222195 | 10.1021/acs.jmedchem.5b00494 | Aryl hydrocarbon receptor | 1 |
Data from ChEMBL 36 via Core Engine