Compound Detail
CHEMBL5093287
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CCOC(=O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccc2nonc2c1.Cl
Basic Information
| ChEMBL ID | CHEMBL5093287 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDOKDKCLEBIFLB-LNLSOMNWSA-N |
| Parent Compound | CHEMBL5095921 |
| Active Moiety | CHEMBL5095921 |
1
Targets
1
Activities
1
Assay Types
20
PK Parameters
5
Publications
0
Known Names
Molecular Properties
667.0
MW (Da)
6.48
ALogP
9
HBA
2
HBD
115.9
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 CHEMBL4523993 | IC50 | 6.37 | 6.37 | 425.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6280.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2863.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1153.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 444.0 | ng.hr.mL-1 | Mus musculus |
| CL | 23.77 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 28.7 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 19446.44 | nM | Rattus norvegicus |
| Cmax | 731.68 | nM | Rattus norvegicus |
| Cmax | 4229.64 | nM | Mus musculus |
| Cmax | 224.9 | nM | Mus musculus |
| F | 9.12 | % | Rattus norvegicus |
| F | 7.7 | % | Mus musculus |
| T1/2 | 5.02 | hr | Rattus norvegicus |
| T1/2 | 3.43 | hr | Rattus norvegicus |
| T1/2 | 2.05 | hr | Mus musculus |
| T1/2 | 1.55 | hr | Mus musculus |
| Tmax | 0.08 | hr | Rattus norvegicus |
| Tmax | 4.0 | hr | Rattus norvegicus |
| Tmax | 0.08 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 425.9 | nM | 6.37 | Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubat... | 34115499 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34115499 | 10.1021/acs.jmedchem.1c00392 | ADMET | 29 |
| 34115499 | 10.1021/acs.jmedchem.1c00392 | MC-38 | 16 |
| 34115499 | 10.1021/acs.jmedchem.1c00392 | B16-F10 | 4 |
| 34115499 | 10.1021/acs.jmedchem.1c00392 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
| 36454192 | 10.1021/acs.jmedchem.2c01444 | MC-38 | 1 |
Data from ChEMBL 36 via Core Engine