Compound Detail
CHEMBL5542281
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Basic Information
| ChEMBL ID | CHEMBL5542281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEUKRMRRBGGIPY-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
2.99
ALogP
6
HBA
4
HBD
99.0
PSA (Ų)
0.30
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
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 | 8.7 | 8.7 | 2.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.91 | 4.91 | 12180.0 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 4.78 | 4.78 | 16520.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.74 | 4.74 | 18300.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.73 | 4.73 | 18600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 4.37 | 10^5/M/s | 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 | = | 1.98 | nM | 8.7 | Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by H... | 38678826 |
| HCT-116 | IC50 | = | 12180.0 | nM | 4.91 | Cytotoxicity against human HCT-116 cells assessed as inhibition of cell viabilit... | 38678826 |
| NCI-H1299 | IC50 | = | 16520.0 | nM | 4.78 | Cytotoxicity against human NCI-H1299 cells assessed as inhibition of cell viabil... | 38678826 |
| MDA-MB-231 | IC50 | = | 18300.0 | nM | 4.74 | Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell viabi... | 38678826 |
| A549 | IC50 | = | 18600.0 | nM | 4.73 | Cytotoxicity against human A549 cells assessed as inhibition of cell viability i... | 38678826 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38678826 | 10.1016/j.ejmech.2024.116433 | Programmed cell death 1 ligand 1 | 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 | A549 | 1 |
Data from ChEMBL 36 via Core Engine