Compound Detail
CHEMBL2062133
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CC[C@@H]1/C=C(/C)[C@@H](O)[C@H](C)C[C@H](OC)C2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Oc4ccc5c(ccn5C)c4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
Basic Information
| ChEMBL ID | CHEMBL2062133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APSPCHLQXFEUHG-KYEANCLWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
937.2
MW (Da)
6.02
ALogP
14
HBA
3
HBD
192.5
PSA (Ų)
0.16
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.51 | 7.805 | 3.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3.1 | nM | 8.51 | Relative binding affinity of compound for FK-506 binding protein (FKBP) | 10425089 |
| Unchecked | IC50 | = | 79.0 | nM | 7.1 | Inhibition of calcineurin phosphatase activity by the compound | 10425089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10425089 | 10.1021/jm9806042 | Unchecked | 2 |
| 10425089 | 10.1021/jm9806042 | T-cell | 1 |
Data from ChEMBL 36 via Core Engine