Compound Detail
CHEMBL5569818
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CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(NC(=O)N[C@H]4CCOC4=O)CC[C@]3(C)CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL5569818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQNFCTNWAITQNG-CPKSEDGTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
5.98
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.37
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxiredoxin-1 CHEMBL5315 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxiredoxin-1 | IC50 | = | 330.0 | nM | 6.48 | Inhibition of recombinant PRDX1 (unknown origin) using H2O2 as substrate preincu... | 38679872 |
| SW-620 | IC50 | = | 480.0 | nM | 6.32 | Inhibition of cell viability in human SW620 cells incubated for 72 hrs by Cell T... | 38679872 |
| HCT-116 | IC50 | = | 680.0 | nM | 6.17 | 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 | Peroxiredoxin-1 | 1 |
| 38679872 | 10.1021/acs.jmedchem.4c00023 | SW-620 | 1 |
| 38679872 | 10.1021/acs.jmedchem.4c00023 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine