Compound Detail
CHEMBL4207965
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CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5C(F)F)ncc34)nn2C2CCOCC2)C1
Basic Information
| ChEMBL ID | CHEMBL4207965 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUUKHZUFEJLWFW-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
4.69
ALogP
7
HBA
0
HBD
78.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.56
EC50 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CREB-binding protein CHEMBL5747 | IC50 | 8.56 | 8.555 | 2.8 | 2 |
| CREB-binding protein/Histone acetyltransferase p300 CHEMBL3883300 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 51.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 22.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 16.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CREB-binding protein | IC50 | = | 2.78 | nM | 8.56 | TR-FRET Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and pu... | - |
| CREB-binding protein | IC50 | = | 2.8 | nM | 8.55 | Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay | 29169673 |
| CREB-binding protein/Histone acetyltransferase p300 | EC50 | = | 110.0 | nM | 6.96 | Inhibition of P300/CBP in human MV4-11 cells assessed as downregulation of MYC e... | 29169673 |
| Bromodomain-containing protein 4 | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of BRD4 bromodomain 1 (unknown origin) by TR-FRET assay | 29169673 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29169673 | 10.1016/j.bmcl.2017.11.025 | ADMET | 3 |
| 29169673 | 10.1016/j.bmcl.2017.11.025 | CREB-binding protein | 1 |
| 29169673 | 10.1016/j.bmcl.2017.11.025 | Bromodomain-containing protein 4 | 1 |
| 29169673 | 10.1016/j.bmcl.2017.11.025 | CREB-binding protein/Histone acetyltransferase p300 | 1 |
Data from ChEMBL 36 via Core Engine