Compound Detail
CHEMBL364038
HELENALINISOBUTYRATE Enter ChEMBL ID:
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C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)C(C)C)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL364038 |
| Name | HELENALINISOBUTYRATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKAOENNHESXSCC-SVAVSBTGSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
2.45
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.77 | 6.33 | 170.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Transcriptional activator Myb CHEMBL2380186 | IC50 | 5.59 | 5.59 | 2540.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 170.0 | nM | 6.77 | Cytotoxicity against mouse cloned EN2 cells after 72 hrs by MTT assay | 9090867 |
| HCT-116 | IC50 | = | 400.0 | nM | 6.4 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 33533247 |
| NON-PROTEIN TARGET | IC50 | = | 1300.0 | nM | 5.89 | Cytotoxicity against mouse cloned EN2 cells after 2 hrs by MTT assay | 9090867 |
| HeLa | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... | 33533247 |
| HepG2 | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... | 33533247 |
| Transcriptional activator Myb | IC50 | = | 2540.97 | nM | 5.59 | Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken ... | 23501116 |
| Transcriptional activator Myb | IC50 | = | 2540.0 | nM | 5.59 | Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken ... | 23501116 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9090867 | 10.1021/np960517h | NON-PROTEIN TARGET | 2 |
| 23501116 | 10.1016/j.ejmech.2013.02.018 | Transcriptional activator Myb | 2 |
| 15537359 | 10.1021/jm049937r | Nuclear factor NF-kappa-B complex | 1 |
| 16570920 | 10.1021/jm051125n | Transcription factor p65 | 1 |
| 23501116 | 10.1016/j.ejmech.2013.02.018 | ADMET | 1 |
| 33533247 | 10.1021/acs.jnatprod.0c00884 | HeLa | 1 |
| 33533247 | 10.1021/acs.jnatprod.0c00884 | HCT-116 | 1 |
| 33533247 | 10.1021/acs.jnatprod.0c00884 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine