Compound Detail
CHEMBL5584084
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Cc1csc(-c2cn(C)c(=O)c3cn(CC4CC(C(=O)NC5CCCCC5)CCN(C)C4)nc23)n1
Basic Information
| ChEMBL ID | CHEMBL5584084 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTOPGNBTORKABO-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
496.7
MW (Da)
3.57
ALogP
8
HBA
1
HBD
85.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monocyte CHEMBL5314323 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 8.3 | 6.56 | 5.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monocyte | IC50 | = | 1.0 | nM | 9.0 | Inhibition of LPS-induced MCP-1 production in mouse Monocyte | 38876177 |
| Bromodomain-containing protein 4 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of BRD4 BD1 (unknown origin) | 38876177 |
| Bromodomain-containing protein 4 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of BRD4 BD1 (unknown origin) | 38876177 |
| Bromodomain-containing protein 4 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of BRD4 BD1 (unknown origin) | 38876177 |
| Bromodomain-containing protein 4 | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of BRD4 BD2 (unknown origin) | 38876177 |
| Bromodomain-containing protein 4 | IC50 | = | 9500.0 | nM | 5.02 | Inhibition of BRD4 BD2 (unknown origin) | 38876177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38876177 | 10.1016/j.bmcl.2024.129849 | Bromodomain-containing protein 4 | 6 |
| 38876177 | 10.1016/j.bmcl.2024.129849 | Unchecked | 3 |
| 38876177 | 10.1016/j.bmcl.2024.129849 | Mus musculus | 2 |
| 38876177 | 10.1016/j.bmcl.2024.129849 | ADMET | 2 |
| 38876177 | 10.1016/j.bmcl.2024.129849 | Monocyte | 1 |
Data from ChEMBL 36 via Core Engine