Compound Detail
CHEMBL5401651
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CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc3ncsc3c2)C[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL5401651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUBZNHLXXDHLOG-NPMXOYFQSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
5.96
ALogP
5
HBA
2
HBD
82.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.67
Kd 2 meas. best 5.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 5.93 | 5.915 | 1183.0 | 2 |
| Schistosoma mansoni CHEMBL612893 | EC50 | 5.67 | 5.605 | 2140.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 1183.0 | nM | 5.93 | Binding affinity to Schistosoma mansoni BRD3 BD 2 assessed as dissociation const... | 38048437 |
| Unchecked | Kd | = | 1258.93 | nM | 5.9 | Binding affinity to Schistosoma mansoni BRD3 BD 2 assessed as dissociation const... | 38048437 |
| Schistosoma mansoni | EC50 | = | 2140.0 | nM | 5.67 | Antiparasitic activity against Schistosoma mansoni assessed as effect on schisto... | 38048437 |
| Schistosoma mansoni | EC50 | = | 2850.0 | nM | 5.54 | 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 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine