Compound Detail
CHEMBL5076935
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Basic Information
| ChEMBL ID | CHEMBL5076935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITTYEDHGQJPMFI-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
3.27
ALogP
5
HBA
3
HBD
82.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.0
Kd 2 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Kd | 5.54 | 5.52 | 2900.0 | 2 |
| CREB-binding protein CHEMBL5747 | IC50 | 5.0 | 4.995 | 10000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Kd | = | 2900.0 | nM | 5.54 | Binding affinity to human BRD4 bromodomain 1 assessed as dissociation constant b... | 34255515 |
| Bromodomain-containing protein 4 | Kd | = | 3162.28 | nM | 5.5 | Binding affinity to human BRD4 bromodomain 1 | 34255515 |
| CREB-binding protein | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human CREBBP | 34255515 |
| CREB-binding protein | IC50 | = | 10200.0 | nM | 4.99 | Inhibition of human CREBBP by alpha screen assay | 34255515 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34255515 | 10.1021/acs.jmedchem.1c00348 | CREB-binding protein | 2 |
| 34255515 | 10.1021/acs.jmedchem.1c00348 | Bromodomain-containing protein 4 | 2 |
| 34255515 | 10.1021/acs.jmedchem.1c00348 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine