Compound Detail
CHEMBL189707
BUDLEIN A Enter ChEMBL ID:
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C=C1C(=O)O[C@@H]2/C=C(/CO)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12)O3
Basic Information
| ChEMBL ID | CHEMBL189707 |
| Name | BUDLEIN A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMVJFNLJSZHNNS-BVPXTQGSSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
1.53
ALogP
7
HBA
1
HBD
99.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transcriptional activator Myb CHEMBL2380186 | IC50 | 5.62 | 5.62 | 2387.8 | 2 |
| ADMET CHEMBL612558 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transcriptional activator Myb | IC50 | = | 2387.81 | nM | 5.62 | Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken ... | 23501116 |
| Transcriptional activator Myb | IC50 | = | 2390.0 | nM | 5.62 | Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken ... | 23501116 |
| ADMET | IC50 | = | 9000.0 | nM | 5.05 | Cytotoxicity against chicken HD11 cells assessed as cell viability after 24 hrs ... | 23501116 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15537359 | 10.1021/jm049937r | Nuclear factor NF-kappa-B complex | 2 |
| 23501116 | 10.1016/j.ejmech.2013.02.018 | Transcriptional activator Myb | 2 |
| 30145372 | 10.1016/j.ejmech.2018.08.033 | Dihydroorotate dehydrogenase (fumarate) | 2 |
| 16570920 | 10.1021/jm051125n | Transcription factor p65 | 1 |
| 23501116 | 10.1016/j.ejmech.2013.02.018 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine