Compound Detail
CHEMBL5835454
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Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NCCC(C)C)C2CCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL5835454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBWXPENBLGROEU-DSITVLBTSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
512.7
MW (Da)
3.89
ALogP
6
HBA
3
HBD
94.6
PSA (Ų)
0.45
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| von Hippel-Lindau disease tumor suppressor CHEMBL3108660 | IC50 | 5.94 | 5.6867 | 1150.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 5.94 | 5.6867 | 1150.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| von Hippel-Lindau disease tumor suppressor | IC50 | = | 1150.0 | nM | 5.94 | Fluorescence Polarization Assay (1% DMSO): Ability of VHL ligands to compete for... | - |
| Unchecked | IC50 | = | 1150.0 | nM | 5.94 | Fluorescence Polarization Assay (1% in DMSO): Ability of VHL ligands to compete ... | - |
| von Hippel-Lindau disease tumor suppressor | IC50 | = | 2220.0 | nM | 5.65 | Fluorescence Polarization Assay (0.25% DMSO): Ability of VHL ligands to compete ... | - |
| Unchecked | IC50 | = | 2220.0 | nM | 5.65 | Fluorescence Polarization Assay (0.25% in DMSO): Ability of VHL ligands to compe... | - |
| von Hippel-Lindau disease tumor suppressor | IC50 | = | 3360.0 | nM | 5.47 | Fluorescence Polarization Assay (10% DMSO): Ability of VHL ligands to compete fo... | - |
| Unchecked | IC50 | = | 3360.0 | nM | 5.47 | Fluorescence Polarization Assay (10% in DMSO): Ability of VHL ligands to compete... | - |
Data from ChEMBL 36 via Core Engine