Compound Detail
CHEMBL3805631
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Basic Information
| ChEMBL ID | CHEMBL3805631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYSDAMUFZPVEAY-UHFFFAOYSA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
470.6
MW (Da)
3.92
ALogP
7
HBA
2
HBD
135.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.83
Kd 1 meas. best 6.83
Ki 1 meas. best 5.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase D CHEMBL1697657 | Kd | 6.83 | 6.83 | 149.0 | 1 |
| Peptidyl-prolyl cis-trans isomerase D CHEMBL1697657 | Ki | 5.88 | 5.88 | 1330.0 | 1 |
| Peptidyl-prolyl cis-trans isomerase D CHEMBL1697657 | IC50 | 5.83 | 5.83 | 1490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase D | Kd | = | 149.0 | nM | 6.83 | Binding affinity to human recombinant cyclophilin D by surface plasmon resonance... | 26985318 |
| Peptidyl-prolyl cis-trans isomerase D | Ki | = | 1330.0 | nM | 5.88 | Binding affinity to human recombinant cyclophilin D by surface plasmon resonance... | 26985318 |
| Peptidyl-prolyl cis-trans isomerase D | IC50 | = | 1490.0 | nM | 5.83 | Inhibition of human recombinant cyclophilin D using Suc-AAPF-MCA as substrate pr... | 26985318 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26985318 | 10.1021/acsmedchemlett.5b00451 | Peptidyl-prolyl cis-trans isomerase D | 6 |
| 26985318 | 10.1021/acsmedchemlett.5b00451 | SK-N-SH | 3 |
| 26985318 | 10.1021/acsmedchemlett.5b00451 | ADMET | 1 |
| 26985318 | 10.1021/acsmedchemlett.5b00451 | Peptidyl-prolyl cis-trans isomerase F, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine