Compound Detail
CHEMBL3786449
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Basic Information
| ChEMBL ID | CHEMBL3786449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPMHHQADTDWUSX-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
5.44
ALogP
5
HBA
2
HBD
94.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.21 | 7.835 | 6.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 12290.93 | ng.hr.mL-1 | Mus musculus |
| Cmax | 7100.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 4.4 | nM | 8.36 | Inhibition of human BRD4 (1 to 477 residues) measured after 60 mins by TR-FRET a... | 34543572 |
| Unchecked | IC50 | = | 6.2 | nM | 8.21 | Inhibition of c-MYC expression in human JJN3R cells measured after 4 hrs | 34543572 |
| Unchecked | IC50 | = | 35.0 | nM | 7.46 | Antitumour activity against human JJN3R cells measured after 72 hrs by MTS assay | 34543572 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34543572 | 10.1021/acs.jmedchem.1c00625 | ADMET | 7 |
| 34543572 | 10.1021/acs.jmedchem.1c00625 | Unchecked | 2 |
| 26572217 | 10.1021/acs.jmedchem.5b01514 | Bromodomain-containing protein 4 | 1 |
| 34543572 | 10.1021/acs.jmedchem.1c00625 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine