Compound Detail
CHEMBL4557050
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COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCN(C)CC4)c(C)c3)oc2c1
Basic Information
| ChEMBL ID | CHEMBL4557050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDPXIEUTIPNLKC-HXUWFJFHSA-N |
4
Targets
28
Activities
2
Assay Types
12
PK Parameters
17
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
3.08
ALogP
8
HBA
1
HBD
84.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 20 meas. best 7.08
Kd 8 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.08 | 6.34 | 84.0 | 8 |
| Bromodomain-containing protein 4 CHEMBL1163125 | Kd | 7.08 | 6.61 | 84.0 | 2 |
| Bromodomain-containing protein 2 CHEMBL1293289 | IC50 | 6.05 | 6.045 | 886.0 | 4 |
| Bromodomain-containing protein 2 CHEMBL1293289 | Kd | 6.05 | 6.045 | 886.0 | 2 |
| Bromodomain-containing protein 3 CHEMBL1795186 | IC50 | 5.6 | 5.555 | 2495.0 | 4 |
| Bromodomain-containing protein 3 CHEMBL1795186 | Kd | 5.6 | 5.555 | 2495.0 | 2 |
| Bromodomain testis-specific protein CHEMBL1795185 | IC50 | 5.5 | 5.475 | 3176.0 | 4 |
| Bromodomain testis-specific protein CHEMBL1795185 | Kd | 5.5 | 5.475 | 3176.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7033.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4966.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 24.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 25.0 | mL.min-1.g-1 | Mus musculus |
| CL | 5.6 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 4330.89 | nM | Rattus norvegicus |
| Cmax | 1254.71 | nM | Rattus norvegicus |
| F | 35.3 | % | Rattus norvegicus |
| Fu | 0.12 | - | Mus musculus |
| Fu | 0.17 | - | Homo sapiens |
| T1/2 | 4.1 | hr | Rattus norvegicus |
| T1/2 | 2.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine