Compound Detail
CHEMBL421507
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C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@@H](O)[C@@H](OC)C[C@@H](C)CC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)[C@H](C)[C@@H](O)CC1=O
Basic Information
| ChEMBL ID | CHEMBL421507 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNAVJUXBBIBAEL-RBPGPZHOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
790.0
MW (Da)
5.30
ALogP
11
HBA
3
HBD
169.1
PSA (Ų)
0.17
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL1902 | Kd | 6.5 | 6.5 | 320.0 | 1 |
| Protein phosphatase 3 catalytic subunit alpha CHEMBL4445 | Kd | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP1A | Kd | = | 320.0 | nM | 6.5 | Binding affinity to FK506 binding protein 12 was determined | - |
| Protein phosphatase 3 catalytic subunit alpha | Kd | = | 350.0 | nM | 6.46 | Binding affinity to protein phosphatase, calcineurin (CN) 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