Compound Detail
CHEMBL4865140
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CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](OC)CC2)n([C@@H](C)c2ccccc2)n1
Basic Information
| ChEMBL ID | CHEMBL4865140 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFEUPAMRIRCEGG-XIRDDKMYSA-N |
1
Targets
1
Activities
1
Assay Types
9
PK Parameters
4
Publications
0
Known Names
Molecular Properties
384.5
MW (Da)
2.54
ALogP
5
HBA
2
HBD
85.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.4 | 7.4 | 39.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 32.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 80.0 | % | Rattus norvegicus |
| F | 95.0 | % | Canis lupus familiaris |
| Fu | 0.29 | - | Homo sapiens |
| Fu | 0.41 | - | Rattus norvegicus |
| Fu | 0.26 | - | Canis lupus familiaris |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 4.1 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 39.81 | nM | 7.4 | Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (u... | 34255512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34255512 | 10.1021/acs.jmedchem.1c00365 | ADMET | 15 |
| 34255512 | 10.1021/acs.jmedchem.1c00365 | No relevant target | 3 |
| 34255512 | 10.1021/acs.jmedchem.1c00365 | Unchecked | 2 |
| 34255512 | 10.1021/acs.jmedchem.1c00365 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine