Compound Detail
CHEMBL4443905
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CN[C@@H](C)C(=O)N[C@@H](CNCc1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21
Basic Information
| ChEMBL ID | CHEMBL4443905 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSLFUAWAUHIFMR-VUHWMDJISA-N |
2
Targets
4
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
591.7
MW (Da)
1.46
ALogP
7
HBA
4
HBD
136.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.37
IC50 2 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | IC50 | 8.46 | 8.04 | 3.5 | 2 |
| SK-OV-3 CHEMBL614925 | EC50 | 7.37 | 7.335 | 43.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase XIAP | IC50 | = | 3.5 | nM | 8.46 | Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... | 31095386 |
| E3 ubiquitin-protein ligase XIAP | IC50 | = | 24.0 | nM | 7.62 | Displacement of biotinylated AVPF from N-terminal His tagged recombinant human X... | 31095386 |
| SK-OV-3 | EC50 | = | 43.0 | nM | 7.37 | Induction of apoptosis in human SKOV3 cells assessed caspase-3 activation after ... | 31095386 |
| SK-OV-3 | EC50 | = | 50.0 | nM | 7.3 | Induction of apoptosis in human SKOV3 cells assessed caspase-3 activation after ... | 31095386 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31095386 | 10.1021/acs.jmedchem.9b00561 | E3 ubiquitin-protein ligase XIAP | 6 |
| 31095386 | 10.1021/acs.jmedchem.9b00561 | ADMET | 3 |
| 31095386 | 10.1021/acs.jmedchem.9b00561 | SK-OV-3 | 2 |
Data from ChEMBL 36 via Core Engine