Compound Detail
CHEMBL5086897
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Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOC(=O)Cc2ccccc2)C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL5086897 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMZXYYOAYXMTKR-LMGJUQTBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
708.9
MW (Da)
3.44
ALogP
10
HBA
3
HBD
156.4
PSA (Ų)
0.14
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| von Hippel-Lindau disease tumor suppressor CHEMBL3108660 | Kd | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| von Hippel-Lindau disease tumor suppressor | Kd | = | 200.0 | nM | 6.7 | Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues) (unknown ori... | 34881891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34881891 | 10.1021/acs.jmedchem.1c01496 | No relevant target | 1 |
| 34881891 | 10.1021/acs.jmedchem.1c01496 | ADMET | 1 |
| 34881891 | 10.1021/acs.jmedchem.1c01496 | von Hippel-Lindau disease tumor suppressor | 1 |
Data from ChEMBL 36 via Core Engine