Compound Detail
CHEMBL5565154
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COC(=O)C1(NC(=O)N[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=CC=C6C(=CC(=O)C(O)=C6C)[C@]5(C)CC[C@@]4(C)[C@@H]3C2)CCC1
Basic Information
| ChEMBL ID | CHEMBL5565154 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRZYWQDMGPXURI-ZIMIRHEFSA-N |
3
Targets
4
Activities
2
Assay Types
6
PK Parameters
12
Publications
0
Known Names
Molecular Properties
576.8
MW (Da)
6.76
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.5
Kd 1 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW-620 CHEMBL612262 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Peroxiredoxin-1 CHEMBL5315 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Peroxiredoxin-1 CHEMBL5315 | Kd | 6.43 | 6.43 | 370.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 364.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 403.0 | ng.hr.mL-1 | Mus musculus |
| CL | 83100.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 0.203 | ug.mL-1 | Mus musculus |
| T1/2 | 8.46 | hr | Mus musculus |
| Vd | 60.7 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW-620 | IC50 | = | 320.0 | nM | 6.5 | Inhibition of cell viability in human SW620 cells incubated for 72 hrs by Cell T... | 38679872 |
| Peroxiredoxin-1 | IC50 | = | 350.0 | nM | 6.46 | Inhibition of recombinant PRDX1 (unknown origin) using H2O2 as substrate preincu... | 38679872 |
| Peroxiredoxin-1 | Kd | = | 370.0 | nM | 6.43 | Binding affinity to CM5 sensor chip-immobilized recombinant PRDX1 (unknown origi... | 38679872 |
| HCT-116 | IC50 | = | 440.0 | nM | 6.36 | Inhibition of cell viability in human HCT-116 cells incubated for 72 hrs by Cell... | 38679872 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38679872 | 10.1021/acs.jmedchem.4c00023 | SW-620 | 46 |
| 38679872 | 10.1021/acs.jmedchem.4c00023 | ADMET | 13 |
| 38679872 | 10.1021/acs.jmedchem.4c00023 | Unchecked | 7 |
| 38679872 | 10.1021/acs.jmedchem.4c00023 | Peroxiredoxin-1 | 4 |
| 38679872 | 10.1021/acs.jmedchem.4c00023 | HCT-116 | 1 |
| 38679872 | 10.1021/acs.jmedchem.4c00023 | HEK-293T | 1 |
| 38679872 | 10.1021/acs.jmedchem.4c00023 | LX-2 | 1 |
| 38679872 | 10.1021/acs.jmedchem.4c00023 | Peroxiredoxin-2 | 1 |
| 38679872 | 10.1021/acs.jmedchem.4c00023 | Thioredoxin-dependent peroxide reductase, mitochondrial | 1 |
| 38679872 | 10.1021/acs.jmedchem.4c00023 | Peroxiredoxin-4 | 1 |
| 38679872 | 10.1021/acs.jmedchem.4c00023 | Peroxiredoxin-5, mitochondrial | 1 |
| 38679872 | 10.1021/acs.jmedchem.4c00023 | Peroxiredoxin-6 | 1 |
Data from ChEMBL 36 via Core Engine