Compound Detail
CHEMBL5556117
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Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)on1
Basic Information
| ChEMBL ID | CHEMBL5556117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIUCLKNTUXMZEI-RZUBCFFCSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
3.43
ALogP
7
HBA
2
HBD
108.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
Kd 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| von Hippel-Lindau disease tumor suppressor CHEMBL3108660 | Kd | 8.15 | 8.075 | 7.0 | 2 |
| von Hippel-Lindau disease tumor suppressor CHEMBL3108660 | IC50 | 8.1 | 6.9067 | 8.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| von Hippel-Lindau disease tumor suppressor | Kd | = | 7.0 | nM | 8.15 | Binding affinity to NanoLuc-fused VHL (unknown origin) transfected in live HEK29... | 38199162 |
| von Hippel-Lindau disease tumor suppressor | IC50 | = | 8.0 | nM | 8.1 | Inhibition of NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cell... | 38199162 |
| von Hippel-Lindau disease tumor suppressor | Kd | = | 10.0 | nM | 8.0 | Surface Plasmon Resonance Assay: The surface plasmon resonance (SPR) experiments... | - |
| von Hippel-Lindau disease tumor suppressor | IC50 | = | 100.0 | nM | 7.0 | Fluorescence Polarization Assay (1% DMSO): Ability of VHL ligands to compete for... | - |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Fluorescence Polarization Assay (1% in DMSO): Ability of VHL ligands to compete ... | - |
| von Hippel-Lindau disease tumor suppressor | IC50 | = | 2380.0 | nM | 5.62 | Fluorescence Polarization Assay (1% DMSO): Ability of VHL ligands to compete for... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38199162 | 10.1016/j.ejmech.2023.116041 | von Hippel-Lindau disease tumor suppressor | 2 |
Data from ChEMBL 36 via Core Engine