Compound Detail
CHEMBL5527862
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Cc1c(C(=O)Oc2ccc(CN3C[C@H](O)C[C@H]3C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5527862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDXVTQPYHIYCNV-JOMNFKBKSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
562.6
MW (Da)
5.35
ALogP
7
HBA
2
HBD
120.1
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.92
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 | 8.92 | 8.92 | 1.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.1 | mL.min-1.g-1 | Homo sapiens |
| Ka | 7.902 | 10^5/M/s | Homo sapiens |
| T1/2 | 0.3133 | hr | Homo sapiens |
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 | = | 1.21 | nM | 8.92 | Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by H... | 38678826 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38678826 | 10.1016/j.ejmech.2024.116433 | ADMET | 5 |
| 38678826 | 10.1016/j.ejmech.2024.116433 | Programmed cell death 1 ligand 1 | 3 |
| 38678826 | 10.1016/j.ejmech.2024.116433 | A549 | 3 |
| 38678826 | 10.1016/j.ejmech.2024.116433 | 4T1 | 3 |
| 38678826 | 10.1016/j.ejmech.2024.116433 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
| 38678826 | 10.1016/j.ejmech.2024.116433 | MDA-MB-231 | 1 |
| 38678826 | 10.1016/j.ejmech.2024.116433 | NCI-H1299 | 1 |
| 38678826 | 10.1016/j.ejmech.2024.116433 | HCT-116 | 1 |
| 38678826 | 10.1016/j.ejmech.2024.116433 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine