Compound Detail
CHEMBL4518534
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
OC1CN=C2c3ccn([C@@H]4O[C@H]([C@H](O)c5ccc(Cl)cc5)[C@@H](O)[C@H]4O)c3N=CN21
Basic Information
| ChEMBL ID | CHEMBL4518534 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTPABOINPMWTKU-BHUSIORFSA-N |
4
Targets
6
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names
Molecular Properties
418.8
MW (Da)
0.55
ALogP
9
HBA
4
HBD
123.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.96
Ki 1 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PRMT5/MEP50 complex CHEMBL3137261 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Protein arginine N-methyltransferase 5 CHEMBL1795116 | IC50 | 7.92 | 7.75 | 12.0 | 2 |
| Protein arginine N-methyltransferase 1 CHEMBL5524 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| PRMT5/MEP50 complex CHEMBL3137261 | Ki | 7.26 | 7.26 | 55.0 | 1 |
| Granta-519 CHEMBL4483240 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 5.25 | hr | Homo sapiens |
| T1/2 | 0.25 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PRMT5/MEP50 complex | IC50 | = | 11.0 | nM | 7.96 | Inhibition of human recombinant PRMT5/MEP50 expressed in baculovirus infected Hi... | 31312404 |
| Protein arginine N-methyltransferase 5 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of PRMT5 in human Granta-519 assessed as reduction in sDMA production... | 31312404 |
| Protein arginine N-methyltransferase 5 | IC50 | = | 26.0 | nM | 7.58 | Affinity Biochemical interaction: (inhibition of PRMT5/MEP50 complex-catalyzed h... | - |
| Protein arginine N-methyltransferase 1 | IC50 | = | 31.0 | nM | 7.51 | Inhibition of PRMT1 (unknown origin) by hotspot assay | 31312404 |
| PRMT5/MEP50 complex | Ki | = | 55.0 | nM | 7.26 | Binding affinity to human recombinant PRMT5/MEP50 expressed in baculovirus infec... | 31312404 |
| Granta-519 | IC50 | = | 60.0 | nM | 7.22 | Antiproliferative activity against human GRANTA-519 cells assessed as reduction ... | 31312404 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31312404 | 10.1021/acsmedchemlett.9b00074 | PRMT5/MEP50 complex | 6 |
| 31312404 | 10.1021/acsmedchemlett.9b00074 | Protein arginine N-methyltransferase 5 | 3 |
| 31312404 | 10.1021/acsmedchemlett.9b00074 | Unchecked | 2 |
| 31312404 | 10.1021/acsmedchemlett.9b00074 | Granta-519 | 2 |
| - | 10.6019/CHEMBL5724709 | HEK-293T | 2 |
| - | 10.6019/CHEMBL5724709 | U2OS | 2 |
| - | 10.6019/CHEMBL5724709 | Fibroblast | 2 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5723035 | Protein arginine N-methyltransferase 5 | 1 |
| 31312404 | 10.1021/acsmedchemlett.9b00074 | Histone-arginine methyltransferase CARM1 | 1 |
| 31312404 | 10.1021/acsmedchemlett.9b00074 | Protein arginine N-methyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine