Compound Detail
CHEMBL5437637
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CCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5437637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWZHFBVMHVVCIL-SPIKMXEPSA-N |
| Parent Compound | CHEMBL5500072 |
| Active Moiety | CHEMBL5500072 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
324.4
MW (Da)
2.05
ALogP
6
HBA
3
HBD
97.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MUS81-ECE1 CHEMBL5465380 | IC50 | 5.9 | 5.9 | 1270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MUS81-ECE1 | IC50 | = | 1270.0 | nM | 5.9 | Inhibition of human GST-tagged MUS81-ECE1 expressed in Escherichia coli BL21(DE3... | 37352577 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37352577 | 10.1016/j.bmc.2023.117383 | MUS81-ECE1 | 1 |
Data from ChEMBL 36 via Core Engine