Compound Detail
CHEMBL4872604
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CC(C)C[C@H](CP(=O)(O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4872604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZIIFGMGKICFJK-FZPFXXBJSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
646.7
MW (Da)
5.50
ALogP
5
HBA
5
HBD
163.6
PSA (Ų)
0.10
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aminopeptidase N CHEMBL1907 | IC50 | 5.47 | 5.47 | 3388.4 | 2 |
| Endoplasmic reticulum aminopeptidase 1 CHEMBL5939 | IC50 | 4.11 | 4.11 | 77000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aminopeptidase N | IC50 | = | 3388.44 | nM | 5.47 | Inhibition of APN (unknown origin) using A-AMC as substrate | 33887439 |
| Aminopeptidase N | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of APN (unknown origin) using A-AMC as substrate | 33887439 |
| Endoplasmic reticulum aminopeptidase 1 | IC50 | = | 77624.71 | nM | 4.11 | Inhibition of ERAP1 (unknown origin) using L-AMC as substrate | 33887439 |
| Endoplasmic reticulum aminopeptidase 1 | IC50 | = | 77000.0 | nM | 4.11 | Inhibition of ERAP1 (unknown origin) using L-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