Compound Detail
CHEMBL414821
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CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](O)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
Basic Information
| ChEMBL ID | CHEMBL414821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXWGCZQZVCMIHR-QSAHFJMLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
778.0
MW (Da)
3.82
ALogP
12
HBA
4
HBD
189.4
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 8.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Murine T-cell line CHEMBL614766 | IC50 | 8.79 | 8.79 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Murine T-cell line | IC50 | = | 1.63 | nM | 8.79 | Inhibition of proliferation of PMA and Ionomycin stimulated murine T cells | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00161-L | Murine T-cell line | 1 |
| 31321978 | 10.1021/acs.jnatprod.9b00144 | Unchecked | 1 |
| 31321978 | 10.1021/acs.jnatprod.9b00144 | Cryptococcus neoformans | 1 |
| 31321978 | 10.1021/acs.jnatprod.9b00144 | Candida albicans | 1 |
| 31321978 | 10.1021/acs.jnatprod.9b00144 | Aspergillus fumigatus | 1 |
Data from ChEMBL 36 via Core Engine