Compound Detail
CHEMBL5563757
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O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN(CCO)CCO)c3)c2Cl)cc1OCc1ccc2nonc2c1
Basic Information
| ChEMBL ID | CHEMBL5563757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHADOAJSBSXFFK-MGBGTMOVSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
755.6
MW (Da)
4.95
ALogP
12
HBA
5
HBD
179.9
PSA (Ų)
0.06
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.45
IC50 1 meas. best 8.27
Kd 1 meas. best 7.47
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 | 8.27 | 8.27 | 5.4 | 1 |
| Programmed cell death 1 ligand 1 CHEMBL3580522 | Kd | 7.47 | 7.47 | 34.1 | 1 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 CHEMBL4523993 | EC50 | 6.45 | 6.45 | 353.2 | 1 |
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 | = | 5.4 | nM | 8.27 | Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HT... | 38465588 |
| Programmed cell death 1 ligand 1 | Kd | = | 34.1 | nM | 7.47 | Binding affinity to his-tagged human PD-L1 assessed as dissociation constant by ... | 38465588 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | EC50 | = | 353.2 | nM | 6.45 | Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfect... | 38465588 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38465588 | 10.1021/acs.jmedchem.4c00102 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 3 |
| 38465588 | 10.1021/acs.jmedchem.4c00102 | Jurkat | 1 |
| 38465588 | 10.1021/acs.jmedchem.4c00102 | CHO-K1 | 1 |
| 38465588 | 10.1021/acs.jmedchem.4c00102 | Programmed cell death protein 1 | 1 |
| 38465588 | 10.1021/acs.jmedchem.4c00102 | Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine