Compound Detail
CHEMBL4853049
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL4853049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZADYKQLFNISTG-RCZVLFRGSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
4.68
ALogP
3
HBA
4
HBD
108.2
PSA (Ų)
0.29
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aminopeptidase N CHEMBL1907 | IC50 | 8.07 | 8.065 | 8.6 | 2 |
| Endoplasmic reticulum aminopeptidase 1 CHEMBL5939 | IC50 | 6.49 | 6.485 | 323.6 | 2 |
| Endoplasmic reticulum aminopeptidase 2 CHEMBL5043 | IC50 | 5.9 | 5.895 | 1258.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aminopeptidase N | IC50 | = | 8.6 | nM | 8.07 | Inhibition of APN (unknown origin) using A-AMC as substrate | 33887439 |
| Aminopeptidase N | IC50 | = | 8.71 | nM | 8.06 | Inhibition of APN (unknown origin) using A-AMC as substrate | 33887439 |
| Endoplasmic reticulum aminopeptidase 1 | IC50 | = | 323.59 | nM | 6.49 | Inhibition of ERAP1 (unknown origin) using L-AMC as substrate | 33887439 |
| Endoplasmic reticulum aminopeptidase 1 | IC50 | = | 330.0 | nM | 6.48 | Inhibition of ERAP1 (unknown origin) using L-AMC as substrate | 33887439 |
| Endoplasmic reticulum aminopeptidase 2 | IC50 | = | 1258.93 | nM | 5.9 | Inhibition of ERAP2 (unknown origin) using R-AMC as substrate | 33887439 |
| Endoplasmic reticulum aminopeptidase 2 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of ERAP2 (unknown origin) using R-AMC as substrate | 33887439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33887439 | 10.1016/j.bmcl.2021.128050 | Aminopeptidase N | 2 |
| 33887439 | 10.1016/j.bmcl.2021.128050 | Endoplasmic reticulum aminopeptidase 1 | 2 |
| 33887439 | 10.1016/j.bmcl.2021.128050 | Endoplasmic reticulum aminopeptidase 2 | 2 |
| 33887439 | 10.1016/j.bmcl.2021.128050 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine