Compound Detail
CHEMBL5639325
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CC1=C(OC(=O)/C=C/c2ccccc2)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCc4nc(C)c(C)nc4C)CC[C@]3(C)CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL5639325 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKBIUIPCVVLXEU-MAYJLFPOSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
715.0
MW (Da)
9.77
ALogP
7
HBA
0
HBD
95.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxiredoxin-1 CHEMBL5315 | IC50 | 6.28 | 6.28 | 525.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.83 | 5.83 | 1490.0 | 1 |
| SK-HEP1 CHEMBL614912 | IC50 | 5.79 | 5.79 | 1640.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.67 | 5.67 | 2130.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.57 | 5.57 | 2710.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.48 | 5.48 | 3310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxiredoxin-1 | IC50 | = | 525.0 | nM | 6.28 | Inhibition of PRDX1 (unknown origin) in presence of cofactor A/cofactor B/NADPH ... | 37499289 |
| NCI-H1975 | IC50 | = | 1490.0 | nM | 5.83 | Antiproliferative activity against human NCI-H1975 cells assessed as inhibition ... | 37499289 |
| SK-HEP1 | IC50 | = | 1640.0 | nM | 5.79 | Antiproliferative activity against human SK-HEP1 cells assessed as inhibition of... | 37499289 |
| MDA-MB-231 | IC50 | = | 2130.0 | nM | 5.67 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 37499289 |
| A549 | IC50 | = | 2710.0 | nM | 5.57 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 37499289 |
| Unchecked | IC50 | = | 3310.0 | nM | 5.48 | Antiproliferative activity against human LTEP-a2 cells assessed as inhibition of... | 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 |
| 37499289 | 10.1016/j.ejmech.2023.115656 | Unchecked | 1 |
| 37499289 | 10.1016/j.ejmech.2023.115656 | NCI-H1975 | 1 |
| 37499289 | 10.1016/j.ejmech.2023.115656 | MDA-MB-231 | 1 |
| 37499289 | 10.1016/j.ejmech.2023.115656 | SK-HEP1 | 1 |
Data from ChEMBL 36 via Core Engine