Compound Detail
CHEMBL4858925
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C[C@H](Oc1ccc(C(=O)NCCC[C@@]2(F)CCCNC2)cc1-c1cn(C)nn1)c1ccccn1
Basic Information
| ChEMBL ID | CHEMBL4858925 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPXNGLXEUAFTKB-BVZFJXPGSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
3.62
ALogP
7
HBA
2
HBD
94.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 8.0 | 6.7 | 10.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown... | 33662213 |
| Bromodomain-containing protein 4 | IC50 | = | 3981.07 | nM | 5.4 | Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin)... | 33662213 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33662213 | 10.1021/acs.jmedchem.0c02156 | Bromodomain-containing protein 4 | 2 |
| 33662213 | 10.1021/acs.jmedchem.0c02156 | Unchecked | 1 |
| 33662213 | 10.1021/acs.jmedchem.0c02156 | No relevant target | 1 |
| 33662213 | 10.1021/acs.jmedchem.0c02156 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine