Compound Detail
CHEMBL139966
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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](OC)C3)[C@H](C)/C=C/C1=O)[C@H](C)C[C@@H]2OC
Basic Information
| ChEMBL ID | CHEMBL139966 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAAQOZGECBNKHR-XXKAORNOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
774.0
MW (Da)
5.28
ALogP
11
HBA
2
HBD
158.1
PSA (Ų)
0.21
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL1902 | IC50 | 6.28 | 6.28 | 529.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 22.0 | nM | 7.66 | Immunosuppressive activity examined in an in vitro model of allogenic T-lymphocy... | 10543889 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | IC50 | = | 529.0 | nM | 6.28 | The compound was tested for binding affinity against human FK506 binding protein... | 10543889 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10543889 | 10.1021/jm980252z | Peptidyl-prolyl cis-trans isomerase FKBP1A | 1 |
| 10543889 | 10.1021/jm980252z | Homo sapiens | 1 |
| 10543889 | 10.1021/jm980252z | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine