Compound Detail
CHEMBL4793446
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CC(NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC1=O)=C1C(=O)CC(C)(C)CC1=O
Basic Information
| ChEMBL ID | CHEMBL4793446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKOYJADHQBHGNU-PCZBZXESSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
1420.7
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.35
Kd 2 meas. best 5.25
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 | 6.35 | 6.1 | 450.0 | 2 |
| Programmed cell death 1 ligand 1 CHEMBL3580522 | Kd | 5.25 | 5.25 | 5670.0 | 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 | = | 450.0 | nM | 6.35 | Inhibition of FC-tagged PD1/His-tagged PD-L1 (unknown origin) protein-proteiinte... | 32844651 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 1420.0 | nM | 5.85 | Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction p... | 32844651 |
| Programmed cell death 1 ligand 1 | Kd | = | 5670.0 | nM | 5.25 | Binding affinity to PDL1 (unknown origin) by SPR analysis | 32844651 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32844651 | 10.1021/acs.jmedchem.0c01262 | MDA-MB-231 | 11 |
| 32844651 | 10.1021/acs.jmedchem.0c01262 | Unchecked | 10 |
| 32844651 | 10.1021/acs.jmedchem.0c01262 | MC-38 | 4 |
| 32844651 | 10.1021/acs.jmedchem.0c01262 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 3 |
| 32844651 | 10.1021/acs.jmedchem.0c01262 | B16-F10 | 1 |
| 32844651 | 10.1021/acs.jmedchem.0c01262 | ADMET | 1 |
| 32844651 | 10.1021/acs.jmedchem.0c01262 | Programmed cell death protein 1 | 1 |
| 32844651 | 10.1021/acs.jmedchem.0c01262 | Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine