Compound Detail
CHEMBL4090599
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COC[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL4090599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLJZLDBGGLGZDB-LPTQZCDUSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
498.4
MW (Da)
3.61
ALogP
5
HBA
0
HBD
79.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL1902 | Ki | 9.35 | 9.35 | 0.5 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP1B CHEMBL2430 | Ki | 8.91 | 8.91 | 1.2 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP4 CHEMBL4050 | Ki | 7.72 | 7.72 | 18.9 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP5 CHEMBL2052031 | Ki | 7.61 | 7.61 | 24.5 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP2 CHEMBL4105949 | Ki | 7.22 | 7.22 | 60.5 | 1 |
| Peptidyl-prolyl cis-trans isomerase FKBP3 CHEMBL4746 | Ki | 5.95 | 5.95 | 1133.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29578710 | 10.1021/acs.jmedchem.8b00137 | Peptidyl-prolyl cis-trans isomerase FKBP1A | 1 |
| 29578710 | 10.1021/acs.jmedchem.8b00137 | Peptidyl-prolyl cis-trans isomerase FKBP1B | 1 |
| 29578710 | 10.1021/acs.jmedchem.8b00137 | Peptidyl-prolyl cis-trans isomerase FKBP2 | 1 |
| 29578710 | 10.1021/acs.jmedchem.8b00137 | Peptidyl-prolyl cis-trans isomerase FKBP3 | 1 |
| 29578710 | 10.1021/acs.jmedchem.8b00137 | Peptidyl-prolyl cis-trans isomerase FKBP5 | 1 |
| 29578710 | 10.1021/acs.jmedchem.8b00137 | Peptidyl-prolyl cis-trans isomerase FKBP4 | 1 |
Data from ChEMBL 36 via Core Engine