Compound Detail
CHEMBL385568
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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](OCOCc4ccccc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
Basic Information
| ChEMBL ID | CHEMBL385568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHTPMHRXRLZCNE-XENPUYAESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
912.2
MW (Da)
6.67
ALogP
13
HBA
2
HBD
176.6
PSA (Ų)
0.08
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.92
IC50 1 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T-cell CHEMBL614309 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL1902 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T-cell | IC50 | = | 2.1 | nM | 8.68 | Immunosuppressive activity was determined as the ability to inhibit T cell proli... | 9873523 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | EC50 | = | 12.0 | nM | 7.92 | Binding affinity for FK506 binding protein 12 using [3H]-dihydro FK-506 radiolig... | 9873523 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873523 | 10.1016/s0960-894x(98)00397-7 | T-cell | 1 |
| 9873523 | 10.1016/s0960-894x(98)00397-7 | Peptidyl-prolyl cis-trans isomerase FKBP1A | 1 |
Data from ChEMBL 36 via Core Engine