Compound Detail
CHEMBL5094725
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Cc1noc(C)c1-c1cc(C(N)=O)c2c3cc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)ccc3n(CC3CC3)c2c1
Basic Information
| ChEMBL ID | CHEMBL5094725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHQMLILXQSMAFE-IYBDPMFKSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
4.82
ALogP
6
HBA
1
HBD
103.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.59 | 6.485 | 259.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 69.0 | nM | 7.16 | Inhibition of human BRD4 (1 to 477 residues) measured after 60 mins by TR-FRET a... | 34543572 |
| Unchecked | IC50 | = | 259.0 | nM | 6.59 | Inhibition of c-MYC expression in human JJN3R cells measured after 4 hrs | 34543572 |
| Unchecked | IC50 | = | 422.0 | nM | 6.38 | 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 | 3 |
| 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