Compound Detail
CHEMBL2017289
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COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@@H](C)c3ccccc3)c12
Basic Information
| ChEMBL ID | CHEMBL2017289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNYUGWPUYNNZOZ-AWEZNQCLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
4.77
ALogP
6
HBA
1
HBD
85.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 3 CHEMBL1795186 | IC50 | 6.2 | 6.2 | 631.0 | 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 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 3 | IC50 | = | 630.96 | nM | 6.2 | Binding affinity to BRD3 assessed as inhibition of Alexa Fluor 488 binding after... | 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 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22386529 | 10.1016/j.bmcl.2012.01.125 | 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 | 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 |
Data from ChEMBL 36 via Core Engine