Compound Detail
CHEMBL4873182
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CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc([C@@H](C)c2ccccc2)n1
Basic Information
| ChEMBL ID | CHEMBL4873182 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTIIKJCRYRUFLT-NALNUFGESA-N |
2
Targets
3
Activities
1
Assay Types
14
PK Parameters
4
Publications
0
Known Names
Molecular Properties
365.4
MW (Da)
1.97
ALogP
4
HBA
2
HBD
80.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 8.0 | 6.4 | 10.0 | 2 |
| Blood CHEMBL613416 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.03 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 0.65 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 0.45 | mL.min-1.g-1 | Homo sapiens |
| CL | 52.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 44.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 147.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 171.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 39.0 | % | Rattus norvegicus |
| F | 14.0 | % | Canis lupus familiaris |
| Fu | 0.354 | - | Rattus norvegicus |
| Fu | 0.161 | - | Homo sapiens |
| Fu | 0.258 | - | Canis lupus familiaris |
| T1/2 | 0.4 | hr | Rattus norvegicus |
| T1/2 | 0.4 | 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 | = | 10.0 | nM | 8.0 | Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD... | 34232650 |
| Blood | IC50 | = | 100.0 | nM | 7.0 | Inhibition of LPS-induced MCP1 production in human whole blood preincubated for ... | 34232650 |
| Bromodomain-containing protein 4 | IC50 | = | 15848.93 | nM | 4.8 | Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD... | 34232650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34232650 | 10.1021/acs.jmedchem.0c02155 | ADMET | 17 |
| 34232650 | 10.1021/acs.jmedchem.0c02155 | Bromodomain-containing protein 4 | 3 |
| 34232650 | 10.1021/acs.jmedchem.0c02155 | No relevant target | 2 |
| 34232650 | 10.1021/acs.jmedchem.0c02155 | Blood | 1 |
Data from ChEMBL 36 via Core Engine