Compound Detail
CHEMBL3799661
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
Basic Information
| ChEMBL ID | CHEMBL3799661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXQHCTVKKRKZEF-SFTDATJTSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
472.7
MW (Da)
4.28
ALogP
5
HBA
3
HBD
87.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.18
Kd 1 meas. best 6.39
Ki 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase D CHEMBL1697657 | Ki | 7.0 | 7.0 | 99.0 | 1 |
| Peptidyl-prolyl cis-trans isomerase D CHEMBL1697657 | Kd | 6.39 | 6.39 | 410.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase D | Ki | = | 99.0 | nM | 7.0 | Inhibition of Cyclophilin D (unknown origin) activity preincubated for 15 mins f... | 26950392 |
| Peptidyl-prolyl cis-trans isomerase D | Kd | = | 410.0 | nM | 6.39 | Binding affinity to Cyclophilin D (unknown origin) by isothermal titration calor... | 26950392 |
| Unchecked | IC50 | = | 660.0 | nM | 6.18 | Inhibition of human Cyclophilin D K133I mutant activity using Suc-AAPF-pNA as su... | 26950392 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26950392 | 10.1021/acs.jmedchem.5b01801 | Unchecked | 4 |
| 26950392 | 10.1021/acs.jmedchem.5b01801 | Peptidyl-prolyl cis-trans isomerase D | 2 |
| 26950392 | 10.1021/acs.jmedchem.5b01801 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine