Compound Detail
CHEMBL3814977
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C[C@@H]1CO[C@@H]2C3=C(C(=O)C=CC3=O)[C@H]3OC(=O)[C@@H]4CC[C@H]5C1CC[C@@]25[C@@H]34
Basic Information
| ChEMBL ID | CHEMBL3814977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCPDBEXGCHOIDE-NQRIHCNCSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
2.00
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.77
Ki 1 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Thioredoxin reductase CHEMBL2096978 | Ki | 6.55 | 6.55 | 280.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 170.0 | nM | 6.77 | Inhibition of recombinant human TRX1/human placental thioredoxin reductase using... | 27290691 |
| MCF7 | IC50 | = | 280.0 | nM | 6.55 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 27290691 |
| Thioredoxin reductase | Ki | = | 280.0 | nM | 6.55 | Irreversible inhibition of thioredoxin reductase (unknown origin) | 27290691 |
| NON-PROTEIN TARGET | IC50 | = | 430.0 | nM | 6.37 | Cytotoxicity against human DU145 cells assessed as reduction in cell viability a... | 27290691 |
| ADMET | IC50 | = | 510.0 | nM | 6.29 | Cytotoxicity against human GM00637 cells assessed as reduction in cell viability... | 27290691 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27290691 | 10.1016/j.bmc.2016.05.066 | ADMET | 1 |
| 27290691 | 10.1016/j.bmc.2016.05.066 | NON-PROTEIN TARGET | 1 |
| 27290691 | 10.1016/j.bmc.2016.05.066 | MCF7 | 1 |
| 27290691 | 10.1016/j.bmc.2016.05.066 | Unchecked | 1 |
| 27290691 | 10.1016/j.bmc.2016.05.066 | Thioredoxin reductase | 1 |
Data from ChEMBL 36 via Core Engine