Compound Detail
CHEMBL4204065
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CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cn(C)nc5C#N)ncc34)nn2C2CCOCC2)C1
Basic Information
| ChEMBL ID | CHEMBL4204065 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CIFDKAKCZSECHS-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
3.63
ALogP
8
HBA
0
HBD
101.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.62
EC50 1 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CREB-binding protein CHEMBL5747 | IC50 | 8.62 | 8.62 | 2.4 | 2 |
| CREB-binding protein/Histone acetyltransferase p300 CHEMBL3883300 | EC50 | 6.55 | 6.55 | 280.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 32.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 45.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 11.0 | 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 | = | 2.4 | nM | 8.62 | Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay | 29169673 |
| CREB-binding protein | IC50 | = | 2.38 | nM | 8.62 | TR-FRET Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and pu... | - |
| CREB-binding protein/Histone acetyltransferase p300 | EC50 | = | 280.0 | nM | 6.55 | Inhibition of P300/CBP in human MV4-11 cells assessed as downregulation of MYC e... | 29169673 |
| Bromodomain-containing protein 4 | IC50 | = | 3800.0 | nM | 5.42 | 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