Compound Detail
CHEMBL4585487
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4585487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSJAPPMZVLWPFU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
373.5
MW (Da)
3.58
ALogP
5
HBA
0
HBD
54.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MM1.S CHEMBL4296471 | IC50 | 8.17 | 8.17 | 6.7 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 8.07 | 8.07 | 8.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 161.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 164.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 436.46 | nM | Mus musculus |
| T1/2 | 1.5 | hr | Mus musculus |
| Tmax | 0.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MM1.S | IC50 | = | 6.7 | nM | 8.17 | Antiproliferative activity against human MM1S cells after 72 hrs by CCK8 or SRB ... | 31490070 |
| Bromodomain-containing protein 4 | IC50 | = | 8.6 | nM | 8.07 | Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain ... | 31490070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31490070 | 10.1021/acs.jmedchem.9b01094 | ADMET | 7 |
| 31490070 | 10.1021/acs.jmedchem.9b01094 | Bromodomain-containing protein 4 | 1 |
| 31490070 | 10.1021/acs.jmedchem.9b01094 | MM1.S | 1 |
| 31490070 | 10.1021/acs.jmedchem.9b01094 | Cytochrome P450 1A2 | 1 |
| 31490070 | 10.1021/acs.jmedchem.9b01094 | Cytochrome P450 3A4 | 1 |
| 31490070 | 10.1021/acs.jmedchem.9b01094 | Cytochrome P450 2C19 | 1 |
| 31490070 | 10.1021/acs.jmedchem.9b01094 | Cytochrome P450 2D6 | 1 |
| 31490070 | 10.1021/acs.jmedchem.9b01094 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine