Compound Detail
CHEMBL77154
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CCC(C)C1C(=O)CC[C@@H](C)[C@@H](CCc2cccnc2)OC(=O)[C@@H]2CCCN(C2)C(=O)C(=O)CCSCC[C@@H](OC)C[C@@H](C)CC(=O)N1C
Basic Information
| ChEMBL ID | CHEMBL77154 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKSCHHPCLSMAOM-KKNKVTNBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
702.0
MW (Da)
5.55
ALogP
9
HBA
0
HBD
123.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL1902 | Kd | 7.05 | 7.05 | 90.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP1A | Kd | = | 90.0 | nM | 7.05 | Binding affinity to FK506 binding protein 12 was determined | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00404-H | Peptidyl-prolyl cis-trans isomerase FKBP1A | 1 |
| - | 10.1016/0960-894X(95)00404-H | Protein phosphatase 3 catalytic subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine