Compound Detail
CHEMBL126568
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CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL126568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQTIHJORCCUQBO-BJKOFHAPSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
5.29
ALogP
4
HBA
0
HBD
63.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL1902 | Ki | 8.0 | 7.9425 | 10.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP1A | Ki | = | 10.0 | nM | 8.0 | The compound was tested for binding affinity against rotamase | 9767630 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | Ki | = | 10.0 | nM | 8.0 | Inhibition of FKBP12 | 21142106 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | Ki | = | 10.0 | nM | 8.0 | Inhibition of recombinant human FKBP12 expressed in Escherichia coli using succi... | 32786507 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | Ki | = | 17.0 | nM | 7.77 | The compound was tested for binding affinity against rotamase | 9767630 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9767630 | 10.1021/jm980062o | Peptidyl-prolyl cis-trans isomerase FKBP1A | 2 |
| 9767630 | 10.1021/jm980062o | Gallus gallus | 1 |
| 21142106 | 10.1021/jm101156y | Peptidyl-prolyl cis-trans isomerase FKBP1A | 1 |
| 23301792 | 10.1021/jm3015052 | Peptidyl-prolyl cis-trans isomerase FKBP1A | 1 |
| 32786507 | 10.1021/acs.jmedchem.0c00911 | Peptidyl-prolyl cis-trans isomerase FKBP1A | 1 |
Data from ChEMBL 36 via Core Engine