Compound Detail
CHEMBL5647003
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CCC(=O)OC1=C(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)NCc6nc(C)c(C)nc6C)CC[C@]5(C)CC[C@]34C)C2=CC1=O
Basic Information
| ChEMBL ID | CHEMBL5647003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSNFYHBGGPUPPQ-YXZQVLARSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
639.9
MW (Da)
8.04
ALogP
6
HBA
1
HBD
98.2
PSA (Ų)
0.33
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxiredoxin-1 CHEMBL5315 | IC50 | 6.01 | 6.01 | 979.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.18 | 5.18 | 6570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxiredoxin-1 | IC50 | = | 979.0 | nM | 6.01 | Inhibition of PRDX1 (unknown origin) in presence of cofactor A/cofactor B/NADPH ... | 37499289 |
| A549 | IC50 | = | 6570.0 | nM | 5.18 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 37499289 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37499289 | 10.1016/j.ejmech.2023.115656 | Peroxiredoxin-1 | 1 |
| 37499289 | 10.1016/j.ejmech.2023.115656 | A549 | 1 |
Data from ChEMBL 36 via Core Engine