Compound Detail
CHEMBL3120621
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CC(C)=CCC/C(C)=C/C[C@@]12C[C@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O
Basic Information
| ChEMBL ID | CHEMBL3120621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBBLTYZSPRMLOP-QHHXVQFASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
602.8
MW (Da)
9.06
ALogP
6
HBA
3
HBD
111.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Signal transducer and activator of transcription 1-alpha/beta CHEMBL6101 | Kd | 5.33 | 5.33 | 4670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Signal transducer and activator of transcription 1-alpha/beta | Kd | = | 4670.0 | nM | 5.33 | Binding affinity to STAT1 (unknown origin) by surface plasmon resonance assay | 24417609 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31618025 | 10.1021/acs.jnatprod.9b00382 | DNA topoisomerase 2-alpha | 8 |
| 24417609 | 10.1021/np400804y | Signal transducer and activator of transcription 1-alpha/beta | 3 |
| 24417609 | 10.1021/np400804y | Unchecked | 2 |
| 31618025 | 10.1021/acs.jnatprod.9b00382 | DNA topoisomerase 2-beta | 2 |
| 24417609 | 10.1021/np400804y | Signal transducer and activator of transcription 1 | 1 |
Data from ChEMBL 36 via Core Engine