Compound Detail
CHEMBL4441584
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Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4441584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTCYWLXMJRCJNE-QFRSUPTLSA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
394.8
MW (Da)
1.16
ALogP
8
HBA
4
HBD
126.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Kd 1 meas. best 9.62
Ki 1 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein arginine N-methyltransferase 5 CHEMBL1795116 | Ki | 10.7 | 10.7 | 0.0 | 1 |
| PRMT5/MEP50 complex CHEMBL3137261 | Kd | 9.62 | 9.62 | 0.2 | 1 |
| Protein arginine N-methyltransferase 5 CHEMBL1795116 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| PRMT5/MEP50 complex CHEMBL3137261 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Z-138 CHEMBL4483276 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein arginine N-methyltransferase 5 | Ki | = | 0.02 | nM | 10.7 | Inhibition of PRMT5 (unknown origin) | 30956011 |
| PRMT5/MEP50 complex | Kd | = | 0.241 | nM | 9.62 | Binding affinity to N-terminal 6xHis-tagged full length human PRMT5/MEP50 expres... | 37366223 |
| Protein arginine N-methyltransferase 5 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of PRMT5 (unknown origin) | 30366617 |
| Unchecked | IC50 | = | 1.0 | nM | 9.0 | PRMT5 assay: Compounds were solubilized in DMSO and serially diluted, using 3-fo... | - |
| Z-138 | IC50 | = | 1.4 | nM | 8.85 | Antiproliferative activity against human Z138 cells | 30956011 |
| PRMT5/MEP50 complex | IC50 | = | 1.4 | nM | 8.85 | Inhibition of PRMT5/MEP50 (unknown origin) using H4 peptide as substrate incubat... | 38359536 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30366617 | 10.1016/j.bmcl.2018.10.026 | Protein arginine N-methyltransferase 5 | 1 |
| 30956011 | 10.1016/j.bmcl.2019.03.042 | Z-138 | 1 |
| 30956011 | 10.1016/j.bmcl.2019.03.042 | Protein arginine N-methyltransferase 5 | 1 |
| 37366223 | 10.1021/acs.jmedchem.3c00250 | PRMT5/MEP50 complex | 1 |
| 38359536 | 10.1016/j.ejmech.2024.116212 | PRMT5/MEP50 complex | 1 |
Data from ChEMBL 36 via Core Engine