Compound Detail
CHEMBL5275318
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CCOC(=O)[C@@H]1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1
Basic Information
| ChEMBL ID | CHEMBL5275318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NECLHCRBSCDVPV-MRXNPFEDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
4.96
ALogP
7
HBA
1
HBD
110.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase D CHEMBL1697657 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
| Peptidyl-prolyl cis-trans isomerase A CHEMBL1949 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase A | Ki | = | 3000.0 | nM | 5.52 | Binding affinity to CypA (unknown origin) | 27409354 |
| Peptidyl-prolyl cis-trans isomerase D | Ki | = | 3000.0 | nM | 5.52 | Binding affinity to CypD (unknown origin) | 27409354 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27409354 | 10.1021/acs.jmedchem.6b00411 | Peptidyl-prolyl cis-trans isomerase A | 1 |
| 27409354 | 10.1021/acs.jmedchem.6b00411 | Peptidyl-prolyl cis-trans isomerase D | 1 |
Data from ChEMBL 36 via Core Engine