Compound Detail
CHEMBL5182075
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CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCC(=O)O)c1ccc(-c2scnc2C)cc1)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL5182075 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQHVWNGHINPEGU-MDAIXWLXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
544.7
MW (Da)
2.65
ALogP
7
HBA
4
HBD
148.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 63.0 | nM | 7.2 | 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