Compound Detail
CHEMBL4250573
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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4250573 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQHKWALTXQHZKK-GLDUGTPFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
618.9
MW (Da)
8.03
ALogP
5
HBA
3
HBD
104.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transcription factor p65 CHEMBL5533 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transcription factor p65 | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of biotinylated consensus sequence binding to NF-kB p65 in human HeLa... | 30057155 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30057155 | 10.1016/j.bmc.2018.07.025 | HT-29 | 2 |
| 30057155 | 10.1016/j.bmc.2018.07.025 | MDA-MB-231 | 1 |
| 30057155 | 10.1016/j.bmc.2018.07.025 | MDA-MB-435 | 1 |
| 30057155 | 10.1016/j.bmc.2018.07.025 | OVCAR-3 | 1 |
| 30057155 | 10.1016/j.bmc.2018.07.025 | Transcription factor p65 | 1 |
Data from ChEMBL 36 via Core Engine