Compound Detail
CHEMBL3898452
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Basic Information
| ChEMBL ID | CHEMBL3898452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLNGWFLRRRYNIL-PLNGDYQASA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
355.3
MW (Da)
3.39
ALogP
6
HBA
0
HBD
66.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.3
IC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Jurkat CHEMBL397 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Exportin-1 CHEMBL5661 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Exportin-1 CHEMBL5661 | IC50 | 7.8 | 7.375 | 16.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Exportin-1 | EC50 | = | 5.0 | nM | 8.3 | Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 express... | 39005064 |
| Jurkat | EC50 | = | 5.0 | nM | 8.3 | Cytotoxicity against human Jurkat cells incubated for 24 hrs by celltiter glo as... | 39005064 |
| Exportin-1 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of XPO1 in human HPBALL cells | 36155354 |
| Exportin-1 | IC50 | = | 112.0 | nM | 6.95 | Inhibition of XPO1 in human MOLT-16 cells | 36155354 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 36155354 | 10.1016/j.ejmech.2022.114742 | Exportin-1 | 2 |
| 39005064 | 10.1021/acs.jmedchem.4c00754 | Exportin-1 | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 39005064 | 10.1021/acs.jmedchem.4c00754 | Jurkat | 1 |
| 39005064 | 10.1021/acs.jmedchem.4c00754 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine