Compound Detail
CHEMBL4169814
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CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@H](N)CSC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4169814 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRQVIWIHNUYHNT-UDGRSVAMSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
639.8
MW (Da)
2.68
ALogP
11
HBA
4
HBD
151.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.0
IC50 1 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aminopeptidase N CHEMBL1907 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| HL-60 CHEMBL383 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
| MOLT-4 CHEMBL614177 | EC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aminopeptidase N | IC50 | = | 270.0 | nM | 6.57 | Inhibition of recombinant human C-terminal His10-tagged APN (Lys69 to Lys967 res... | 28803047 |
| HL-60 | EC50 | = | 10000.0 | nM | 5.0 | Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay | 28803047 |
| MOLT-4 | EC50 | = | 14000.0 | nM | 4.85 | Antiproliferative activity against human MOLT4 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 |
| 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 |
Data from ChEMBL 36 via Core Engine