Compound Detail
CHEMBL4215902
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COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(Br)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL4215902 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KANFXXWQLKBBFH-CFZUYSGLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
545.6
MW (Da)
8.03
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear factor erythroid 2-related factor 2 CHEMBL1075094 | EC50 | 4.94 | 4.94 | 11480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear factor erythroid 2-related factor 2 | EC50 | = | 11480.0 | nM | 4.94 | Activation of Nrf2 (unknown origin) expressed in human HaCaT-ARE-luc cells after... | 28753294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28753294 | 10.1021/acs.jnatprod.7b00271 | Unchecked | 1 |
| 28753294 | 10.1021/acs.jnatprod.7b00271 | Signal transducer and activator of transcription 3 | 1 |
| 28753294 | 10.1021/acs.jnatprod.7b00271 | Nuclear factor erythroid 2-related factor 2 | 1 |
Data from ChEMBL 36 via Core Engine