Compound Detail
CHEMBL5207858
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CCOC(=O)CC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(C)=O)C(C)(C)C)c1ccc(-c2scnc2C)cc1
Basic Information
| ChEMBL ID | CHEMBL5207858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILWKYCPEGDBEFU-QTZVNIFKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
572.7
MW (Da)
3.13
ALogP
8
HBA
3
HBD
137.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 81.0 | nM | 7.09 | Binding affinity to VBC (unknown origin) using FAM-DEALA-Hyp-YIPD as substrate b... | 34638033 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34638033 | 10.1016/j.ejmech.2021.113871 | Unchecked | 7 |
| 34638033 | 10.1016/j.ejmech.2021.113871 | No relevant target | 2 |
| 34638033 | 10.1016/j.ejmech.2021.113871 | U2OS | 1 |
| 34638033 | 10.1016/j.ejmech.2021.113871 | HeLa | 1 |
| 34638033 | 10.1016/j.ejmech.2021.113871 | Hypoxia-inducible factor 1-alpha | 1 |
| 34638033 | 10.1016/j.ejmech.2021.113871 | 786-0 | 1 |
Data from ChEMBL 36 via Core Engine