Compound Detail
CHEMBL4802680
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Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCN)cc2Cl)cccc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4802680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUNAGIHEZQSSOB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
7
PK Parameters
4
Publications
0
Known Names
Molecular Properties
623.2
MW (Da)
6.77
ALogP
6
HBA
2
HBD
100.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 CHEMBL4523993 | EC50 | 5.33 | 5.33 | 4650.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1797.6 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1826.4 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 8.333 | mL.min-1.kg-1 | Rattus norvegicus |
| MRT | 2.3 | hr | Rattus norvegicus |
| T1/2 | 6.4 | hr | Rattus norvegicus |
| Tmax | 0.083 | hr | Rattus norvegicus |
| Vd | 5.3 | L.kg-1 | Rattus norvegicus |
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 | EC50 | = | 4650.0 | nM | 5.33 | Inhibition of interaction of PD-1 (unknown origin) expressed in Jurkat T cells c... | 37480153 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37480153 | 10.1021/acs.jmedchem.3c00479 | ADMET | 11 |
| 37480153 | 10.1021/acs.jmedchem.3c00479 | B16-F10 | 2 |
| 37480153 | 10.1021/acs.jmedchem.3c00479 | HepG2 | 1 |
| 37480153 | 10.1021/acs.jmedchem.3c00479 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine