Compound Detail
CHEMBL5407959
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CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc3ncccc3c2)C[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL5407959 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYFBGRAVKFDWNO-MRDQGFSESA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
5.90
ALogP
4
HBA
2
HBD
82.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.87
EC50 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Kd | 7.87 | 7.87 | 13.5 | 1 |
| Unchecked CHEMBL612545 | Kd | 6.44 | 6.42 | 364.0 | 2 |
| Schistosoma mansoni CHEMBL612893 | EC50 | 5.96 | 5.72 | 1110.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Kd | = | 13.5 | nM | 7.87 | Binding affinity to human BRD4 BD 1 assessed as dissociation constant by ITC ana... | 38048437 |
| Unchecked | Kd | = | 364.0 | nM | 6.44 | Binding affinity to Schistosoma mansoni BRD3 BD 2 assessed as dissociation const... | 38048437 |
| Unchecked | Kd | = | 398.11 | nM | 6.4 | Binding affinity to Schistosoma mansoni BRD3 BD 2 assessed as dissociation const... | 38048437 |
| Schistosoma mansoni | EC50 | = | 1110.0 | nM | 5.96 | Antiparasitic activity against Schistosoma mansoni assessed as effect on schisto... | 38048437 |
| Schistosoma mansoni | EC50 | = | 3300.0 | nM | 5.48 | Antiparasitic activity against Schistosoma mansoni assessed as effect on schisto... | 38048437 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38048437 | 10.1021/acs.jmedchem.3c01321 | Schistosoma mansoni | 3 |
| 38048437 | 10.1021/acs.jmedchem.3c01321 | Unchecked | 2 |
| 38048437 | 10.1021/acs.jmedchem.3c01321 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine