Compound Detail
CHEMBL4217213
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CNC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5)c(C(F)F)cc34)nn2C2CCOCC2)C1
Basic Information
| ChEMBL ID | CHEMBL4217213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYSBIBBIUAZJKR-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
9
PK Parameters
7
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
5.09
ALogP
6
HBA
1
HBD
77.2
PSA (Ų)
0.41
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.05
EC50 1 meas. best 8.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CREB-binding protein CHEMBL5747 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| CREB-binding protein/Histone acetyltransferase p300 CHEMBL3883300 | EC50 | 8.18 | 8.18 | 6.6 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 18.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 21.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 10.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 5.2 | mL.min-1.kg-1 | Mus musculus |
| F | 73.0 | % | Mus musculus |
| T1/2 | 1.4 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CREB-binding protein | IC50 | = | 0.9 | nM | 9.05 | Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay | 29169673 |
| CREB-binding protein/Histone acetyltransferase p300 | EC50 | = | 6.6 | nM | 8.18 | Inhibition of P300/CBP in human MV4-11 cells assessed as downregulation of MYC e... | 29169673 |
| Bromodomain-containing protein 4 | IC50 | = | 5100.0 | nM | 5.29 | 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 | 10 |
| 29169673 | 10.1016/j.bmcl.2017.11.025 | Mus musculus | 4 |
| 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 | Unchecked | 1 |
| 29169673 | 10.1016/j.bmcl.2017.11.025 | CREB-binding protein/Histone acetyltransferase p300 | 1 |
| 29169673 | 10.1016/j.bmcl.2017.11.025 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine