Compound Detail
CHEMBL70822
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CC[C@@H]1/C=C(\C)C[C@H](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](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
Basic Information
| ChEMBL ID | CHEMBL70822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLLXLLIJOGRJAZ-SIQHPVEJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
778.0
MW (Da)
4.08
ALogP
12
HBA
3
HBD
178.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T-cell CHEMBL614309 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL1902 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T-cell | IC50 | = | 0.7 | nM | 9.15 | In vitro inhibition of proliferation of PMA and ionomycin stimulated murine T ce... | - |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | IC50 | = | 1.6 | nM | 8.8 | In vitro competitive binding to FK506 binding protein 12 versus tritiated FK-506... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00398-8 | T-cell | 1 |
| - | 10.1016/0960-894X(96)00398-8 | Peptidyl-prolyl cis-trans isomerase FKBP1A | 1 |
Data from ChEMBL 36 via Core Engine