Compound Detail
CHEMBL5425680
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CCOC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc4ncccc4c2)C[C@H](C)N3C(C)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL5425680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKZLVRRAQIFXCP-HMILPKGGSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
6.38
ALogP
5
HBA
1
HBD
71.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.96
Kd 1 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 6.44 | 6.44 | 364.0 | 1 |
| 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 |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 364.0 | nM | 6.44 | 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 | 9 |
| 38048437 | 10.1021/acs.jmedchem.3c01321 | ADMET | 3 |
| 38048437 | 10.1021/acs.jmedchem.3c01321 | No relevant target | 2 |
| 38048437 | 10.1021/acs.jmedchem.3c01321 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine