Compound Detail
CHEMBL5613512
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CC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccnc(C)c2C)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)cc2)cc1)O3
Basic Information
| ChEMBL ID | CHEMBL5613512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRSGADJHIZRQHC-ZTAAISNPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
822.4
MW (Da)
9.80
ALogP
7
HBA
2
HBD
110.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha amylase CHEMBL6066863 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha amylase | EC50 | = | 3.0 | nM | 8.52 | Inhibition of alpha-amylase (unknown origin) | 38959726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38959726 | 10.1016/j.ejmech.2024.116632 | Alpha amylase | 1 |
Data from ChEMBL 36 via Core Engine