Compound Detail
CHEMBL2017277
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 | CHEMBL2017277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWCQWHMNJUFCOD-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
394.5
MW (Da)
4.36
ALogP
6
HBA
2
HBD
103.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 3 CHEMBL1795186 | IC50 | 6.3 | 6.3 | 501.2 | 1 |
| PBMC CHEMBL613107 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 5.9 | 5.9 | 1258.9 | 1 |
| Bromodomain-containing protein 2 CHEMBL1293289 | IC50 | 5.7 | 5.7 | 1995.3 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 3 | IC50 | = | 501.19 | nM | 6.3 | Binding affinity to BRD3 assessed as inhibition of Alexa Fluor 488 binding after... | 22437115 |
| PBMC | IC50 | = | 1000.0 | nM | 6.0 | Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced IL... | 22437115 |
| Bromodomain-containing protein 4 | IC50 | = | 1258.93 | nM | 5.9 | Binding affinity to BRD4 assessed as inhibition of Alexa Fluor 488 binding after... | 22437115 |
| Bromodomain-containing protein 2 | IC50 | = | 1995.26 | nM | 5.7 | Binding affinity to human BRD2 assessed as inhibition of Alexa Fluor 488 binding... | 22437115 |
| Cytochrome P450 2C9 | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of CYP2C9 | 22437115 |
| Cytochrome P450 3A4 | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of CYP3A4 using diethoxyfluoresin as substrate | 22437115 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22437115 | 10.1016/j.bmcl.2012.02.041 | Blood | 5 |
| 22386529 | 10.1016/j.bmcl.2012.01.125 | PBMC | 2 |
| 22437115 | 10.1016/j.bmcl.2012.02.041 | PBMC | 2 |
| 22386529 | 10.1016/j.bmcl.2012.01.125 | HepG2 | 1 |
| 22386529 | 10.1016/j.bmcl.2012.01.125 | THP-1 | 1 |
| 22437115 | 10.1016/j.bmcl.2012.02.041 | No relevant target | 1 |
| 22437115 | 10.1016/j.bmcl.2012.02.041 | Unchecked | 1 |
| 22437115 | 10.1016/j.bmcl.2012.02.041 | Bromodomain-containing protein 4 | 1 |
| 22437115 | 10.1016/j.bmcl.2012.02.041 | Bromodomain-containing protein 3 | 1 |
| 22437115 | 10.1016/j.bmcl.2012.02.041 | Bromodomain-containing protein 2 | 1 |
| 22437115 | 10.1016/j.bmcl.2012.02.041 | Cytochrome P450 3A4 | 1 |
| 22437115 | 10.1016/j.bmcl.2012.02.041 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine