Compound Detail
CHEMBL4470490
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1
Basic Information
| ChEMBL ID | CHEMBL4470490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BICVGZIZTMOLHN-SSGKUCQKSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
3.19
ALogP
6
HBA
4
HBD
102.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Kd 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase D CHEMBL1697657 | IC50 | 8.4 | 7.81 | 4.0 | 2 |
| Unchecked CHEMBL612545 | Kd | 8.22 | 8.22 | 6.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase D | IC50 | = | 4.0 | nM | 8.4 | Inhibition of CypD (unknown origin) PPIase activity using N-Suc-AAPF-p-nitroanil... | 31635932 |
| Unchecked | Kd | = | 6.0 | nM | 8.22 | Binding affinity to recombinant human CypD K175I mutant (44 to 207 residues) exp... | 31635932 |
| Peptidyl-prolyl cis-trans isomerase D | IC50 | = | 60.0 | nM | 7.22 | Displacement of fluorescein labelled cyclosporine A derivative from human recomb... | 31635932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31635932 | 10.1016/j.bmcl.2019.126717 | Peptidyl-prolyl cis-trans isomerase D | 3 |
| 31635932 | 10.1016/j.bmcl.2019.126717 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine