Compound Detail
CHEMBL4449096
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COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2ccccc2)CCCc2cccnc2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL4449096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPYPCCMYCGEALM-XIJSCUBXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
602.7
MW (Da)
5.63
ALogP
8
HBA
0
HBD
104.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP1A CHEMBL1902 | Ki | 9.52 | 9.52 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP1A | Ki | = | 0.3 | nM | 9.52 | Inhibition of His6 tagged human FKBP12 expressed in Escherichia coli BL21(DE3) c... | 29400967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29400967 | 10.1021/acs.jmedchem.7b01788 | Peptidyl-prolyl cis-trans isomerase FKBP1A | 1 |
Data from ChEMBL 36 via Core Engine