Compound Detail
CHEMBL4095153
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Cn1cc(-c2cc3c(cc2C(F)F)N(c2cc(N4CCOCC4)c4c(c2)n(C)c(=O)n4C)CCC3)cn1
Basic Information
| ChEMBL ID | CHEMBL4095153 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBUKZCOFHIPRBL-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
4.14
ALogP
8
HBA
0
HBD
60.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.44
EC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CREB-binding protein CHEMBL5747 | IC50 | 8.44 | 8.4133 | 3.6 | 3 |
| CREB-binding protein/Histone acetyltransferase p300 CHEMBL3883300 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 15.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 23.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 48.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CREB-binding protein | IC50 | = | 3.6 | nM | 8.44 | Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay | 29155580 |
| CREB-binding protein | IC50 | = | 4.0 | nM | 8.4 | TR FRET Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and pu... | - |
| CREB-binding protein | IC50 | = | 4.0 | nM | 8.4 | Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and purified t... | - |
| CREB-binding protein/Histone acetyltransferase p300 | EC50 | = | 12.0 | nM | 7.92 | Inhibition of P300/CBP in human MV4-11 cells assessed as reduction in MYC expres... | 29155580 |
| Bromodomain-containing protein 4 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of His tagged recombinant BRD4 bromodomain 1 (unknown origin) by TR-F... | 29155580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29155580 | 10.1021/acs.jmedchem.7b01372 | Liver | 3 |
| 29155580 | 10.1021/acs.jmedchem.7b01372 | CREB-binding protein | 1 |
| 29155580 | 10.1021/acs.jmedchem.7b01372 | Bromodomain-containing protein 4 | 1 |
| 29155580 | 10.1021/acs.jmedchem.7b01372 | Unchecked | 1 |
| 29155580 | 10.1021/acs.jmedchem.7b01372 | CREB-binding protein/Histone acetyltransferase p300 | 1 |
Data from ChEMBL 36 via Core Engine