Compound Detail
CHEMBL5080354
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Cc1noc(C)c1-c1cc(C(N)=O)c2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
Basic Information
| ChEMBL ID | CHEMBL5080354 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTHVPYFGFCBBJH-WJOKGBTCSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
537.7
MW (Da)
6.41
ALogP
6
HBA
2
HBD
103.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.05 | 8.78 | 0.9 | 2 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 537.66 | ng.hr.mL-1 | Mus musculus |
| Cmax | 400.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.9 | nM | 9.05 | Inhibition of c-MYC expression in human JJN3R cells measured after 4 hrs | 34543572 |
| Bromodomain-containing protein 4 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human BRD4 (1 to 477 residues) measured after 60 mins by TR-FRET a... | 34543572 |
| Unchecked | IC50 | = | 3.1 | nM | 8.51 | 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 |
| 34543572 | 10.1021/acs.jmedchem.1c00625 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine