Compound Detail
CHEMBL5558595
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
CCOC(=O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCC(O)CC4)c3)c2F)cc1OCc1ccc2nonc2c1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL5558595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJUAYBRMAWKYBC-GLQAAZLXSA-N |
| Parent Compound | CHEMBL6070620 |
| Active Moiety | CHEMBL6070620 |
1
Targets
1
Activities
1
Assay Types
20
PK Parameters
5
Publications
0
Known Names
Molecular Properties
763.3
MW (Da)
6.08
ALogP
12
HBA
3
HBD
148.6
PSA (Ų)
0.07
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.11
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 | 6.11 | 6.11 | 785.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2373.5 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 405.6 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 531.6 | ng.hr.mL-1 | Mus musculus |
| AUC | 315.6 | ng.hr.mL-1 | Mus musculus |
| CL | 23.77 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 61.85 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 3.761 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.0498 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.8723 | ug.mL-1 | Mus musculus |
| Cmax | 0.2557 | ug.mL-1 | Mus musculus |
| F | 3.4 | % | Rattus norvegicus |
| F | 11.5 | % | Mus musculus |
| T1/2 | 7.9 | hr | Rattus norvegicus |
| T1/2 | 4.3 | hr | Rattus norvegicus |
| T1/2 | 1.7 | hr | Mus musculus |
| T1/2 | 1.6 | hr | Mus musculus |
| Tmax | 0.08 | hr | Rattus norvegicus |
| Tmax | 4.0 | hr | Rattus norvegicus |
| Tmax | 0.08 | hr | Mus musculus |
| Tmax | 0.7 | 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 | = | 785.6 | nM | 6.11 | Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HT... | 38465588 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38465588 | 10.1021/acs.jmedchem.4c00102 | ADMET | 22 |
| 38465588 | 10.1021/acs.jmedchem.4c00102 | CT26 | 6 |
| 38465588 | 10.1021/acs.jmedchem.4c00102 | MC-38 | 4 |
| 38465588 | 10.1021/acs.jmedchem.4c00102 | No relevant target | 2 |
| 38465588 | 10.1021/acs.jmedchem.4c00102 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine