Compound Detail
CHEMBL51334
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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/C3CC[C@@H](OCC(=O)Nc4ccc(F)cc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
Basic Information
| ChEMBL ID | CHEMBL51334 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKGRCMBFYBOQOC-LILDRPETSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
943.2
MW (Da)
6.28
ALogP
13
HBA
3
HBD
196.5
PSA (Ų)
0.13
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 10.52 | 10.52 | 0.0 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL1902 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 0.03 | nM | 10.52 | Inhibition of human mixed lymphocyte response (MLR) | 9599228 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | IC50 | = | 46.0 | nM | 7.34 | Inhibitory binding activity against human Immunophilin-FK-506 binding protein 12 | 9599228 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9599228 | 10.1021/jm960066y | Peptidyl-prolyl cis-trans isomerase FKBP1A | 2 |
| 9599228 | 10.1021/jm960066y | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine