Compound Detail
CHEMBL571956
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 | CHEMBL571956 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXJRYNOBBVODML-IZZDOVSWSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
276.3
MW (Da)
4.60
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.58
Ki 1 meas. best 7.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 7.84 | 7.84 | 14.6 | 1 |
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 7.58 | 7.58 | 26.2 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 6.56 | 6.56 | 273.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | Ki | = | 14.6 | nM | 7.84 | Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI cell... | 34262643 |
| Cytochrome P450 1B1 | IC50 | = | 26.16 | nM | 7.58 | Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin | 37315474 |
| Cytochrome P450 1A1 | IC50 | = | 273.9 | nM | 6.56 | Inhibition of human recombinant CYP1A1 assessed as fluorescence of resorufin | 37315474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34262643 | 10.1021/acsmedchemlett.1c00238 | Amine oxidase [flavin-containing] B | 2 |
| 19883086 | 10.1021/jm901278z | Unchecked | 1 |
| 21112783 | 10.1016/j.bmcl.2010.10.063 | Unchecked | 1 |
| 21112783 | 10.1016/j.bmcl.2010.10.063 | ADMET | 1 |
| 34262643 | 10.1021/acsmedchemlett.1c00238 | A2780 | 1 |
| 34262643 | 10.1021/acsmedchemlett.1c00238 | HT-29 | 1 |
| 34262643 | 10.1021/acsmedchemlett.1c00238 | MSTO-211H | 1 |
| 34262643 | 10.1021/acsmedchemlett.1c00238 | Amine oxidase [flavin-containing] A | 1 |
| 34262643 | 10.1021/acsmedchemlett.1c00238 | Unchecked | 1 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Cytochrome P450 1B1 | 1 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Cytochrome P450 1A1 | 1 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Cytochrome P450 1A2 | 1 |
| 37315474 | 10.1016/j.ejmech.2023.115552 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine