Compound Detail
CHEMBL4161892
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CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@H](N)CSC(c2ccccc2)c2ccccc2)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4161892 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAYZHTXDZMMYRS-DHOXLJNLSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
1.48
ALogP
11
HBA
4
HBD
151.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.32
EC50 2 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Puromycin-sensitive aminopeptidase CHEMBL2264 | IC50 | 5.32 | 5.32 | 4800.0 | 2 |
| Aminopeptidase N CHEMBL1907 | IC50 | 5.25 | 5.25 | 5600.0 | 2 |
| MOLT-4 CHEMBL614177 | EC50 | 4.96 | 4.96 | 11000.0 | 1 |
| HL-60 CHEMBL383 | EC50 | 4.47 | 4.47 | 34000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Puromycin-sensitive aminopeptidase | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of recombinant human N-terminal His6-MBP-tagged PSA expressed in Esch... | 28803047 |
| Puromycin-sensitive aminopeptidase | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of human N-terminal His-tagged Puromycin-sensitive aminopeptidase ext... | 38917665 |
| Aminopeptidase N | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of recombinant human C-terminal His10-tagged APN (Lys69 to Lys967 res... | 28803047 |
| Aminopeptidase N | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of Aminopeptidase N (unknown origin) using Ala-AMC as substrate incub... | 38917665 |
| MOLT-4 | EC50 | = | 11000.0 | nM | 4.96 | Antiproliferative activity against human MOLT4 cells after 72 hrs by MTT assay | 28803047 |
| HL-60 | EC50 | = | 34000.0 | nM | 4.47 | Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay | 28803047 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28803047 | 10.1016/j.ejmech.2017.07.048 | Aminopeptidase N | 2 |
| 38917665 | 10.1016/j.ejmech.2024.116604 | Aminopeptidase N | 2 |
| 28803047 | 10.1016/j.ejmech.2017.07.048 | Puromycin-sensitive aminopeptidase | 1 |
| 28803047 | 10.1016/j.ejmech.2017.07.048 | HeLa | 1 |
| 28803047 | 10.1016/j.ejmech.2017.07.048 | Vero | 1 |
| 28803047 | 10.1016/j.ejmech.2017.07.048 | HL-60 | 1 |
| 28803047 | 10.1016/j.ejmech.2017.07.048 | MOLT-4 | 1 |
| 38917665 | 10.1016/j.ejmech.2024.116604 | Puromycin-sensitive aminopeptidase | 1 |
| 38917665 | 10.1016/j.ejmech.2024.116604 | Vero | 1 |
| 38917665 | 10.1016/j.ejmech.2024.116604 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine