Compound Detail
CHEMBL4438020
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C[C@@H](O)[C@H](NC(=O)N[C@@H](CC(N)=O)C(=O)NNC(=O)[C@@H](N)CO)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4438020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJASRIPIAOCWFU-LKXGYXEUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
378.3
MW (Da)
-5.17
ALogP
8
HBA
9
HBD
246.2
PSA (Ų)
0.17
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Programmed cell death 1 ligand 1 CHEMBL3580522 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| Programmed cell death 1 ligand 1 CHEMBL4523448 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| Programmed cell death 1 ligand 2 CHEMBL3713006 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
| Programmed cell death 1 ligand 2 CHEMBL4523499 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Programmed cell death 1 ligand 1 | EC50 | = | 30.0 | nM | 7.52 | Inhibition of mouse PDL1 in mouse splenocytes assessed as rescue of splenocyte e... | 30247903 |
| Programmed cell death 1 ligand 1 | EC50 | = | 30.0 | nM | 7.52 | Inhibition of PDL1 (unknown origin) | 30384043 |
| Programmed cell death 1 ligand 2 | EC50 | = | 40.0 | nM | 7.4 | Inhibition of mouse PDL2 in mouse splenocytes assessed as rescue of splenocyte e... | 30247903 |
| Programmed cell death 1 ligand 2 | EC50 | = | 40.0 | nM | 7.4 | Inhibition of PDL2 (unknown origin) | 30384043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31413804 | 10.1021/acsmedchemlett.9b00221 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 3 |
| 31413804 | 10.1021/acsmedchemlett.9b00221 | Programmed cell death 1 ligand 1 | 2 |
| 31413804 | 10.1021/acsmedchemlett.9b00221 | Programmed cell death protein 1 | 1 |
| 30247903 | 10.1021/acs.jmedchem.8b00990 | Programmed cell death 1 ligand 1 | 1 |
| 30247903 | 10.1021/acs.jmedchem.8b00990 | Programmed cell death 1 ligand 2 | 1 |
| 30384043 | 10.1016/j.ejmech.2018.10.044 | Splenocyte | 1 |
| 30384043 | 10.1016/j.ejmech.2018.10.044 | Programmed cell death 1 ligand 1 | 1 |
| 30384043 | 10.1016/j.ejmech.2018.10.044 | Programmed cell death 1 ligand 2 | 1 |
| 30384043 | 10.1016/j.ejmech.2018.10.044 | CT26 | 1 |
Data from ChEMBL 36 via Core Engine