Compound Detail
CHEMBL1716112
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CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)C(C)OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL1716112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSXKGFVHTYHBSG-VPMUVMFGSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
748.0
MW (Da)
2.91
ALogP
9
HBA
2
HBD
173.9
PSA (Ų)
0.16
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.11
IC50 2 meas. best 5.31
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4870.0 | nM | 5.31 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... | - |
| Unchecked | EC50 | = | 7750.0 | nM | 5.11 | PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators... | - |
| Unchecked | EC50 | = | 10400.0 | nM | 4.98 | PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... | - |
| Unchecked | EC50 | = | 13400.0 | nM | 4.87 | PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... | - |
| Unchecked | EC50 | = | 15600.0 | nM | 4.81 | PUBCHEM_BIOASSAY: Dose response counterscreen of small molecule activators of th... | - |
| Unchecked | IC50 | = | 18600.0 | nM | 4.73 | PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... | - |
Data from ChEMBL 36 via Core Engine