Compound Detail
CHEMBL5172140
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CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(c1ccccc1)c1ccc(-c2scnc2C)cc1)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL5172140 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGBJVCYZPBNSDK-MSKGHIIKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
3.84
ALogP
6
HBA
3
HBD
111.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 230.0 | nM | 6.64 | 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 | 5 |
| 34638033 | 10.1016/j.ejmech.2021.113871 | No relevant target | 2 |
| 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