Compound Detail
CHEMBL5408585
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COC(=O)c1cc(O)c2cc(NC(=O)NCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
Basic Information
| ChEMBL ID | CHEMBL5408585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FOKMEBMJOQIKNH-ZDXOVATRSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
594.6
MW (Da)
-0.39
ALogP
13
HBA
9
HBD
254.9
PSA (Ų)
0.05
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein arginine N-methyltransferase 7 CHEMBL3562175 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| Protein arginine N-methyltransferase 9 CHEMBL4105724 | IC50 | 5.61 | 5.61 | 2470.0 | 1 |
| PRMT5/MEP50 complex CHEMBL3137261 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
| Histone-arginine methyltransferase CARM1 CHEMBL5406 | IC50 | 4.64 | 4.64 | 22800.0 | 1 |
| Protein arginine N-methyltransferase 8 CHEMBL3108648 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
| Protein arginine N-methyltransferase 6 CHEMBL1275221 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein arginine N-methyltransferase 7 | IC50 | = | 540.0 | nM | 6.27 | Inhibition of N-terminal/C-terminal His-tagged human recombinant full-length PRM... | 37560786 |
| Protein arginine N-methyltransferase 9 | IC50 | = | 2470.0 | nM | 5.61 | Inhibition of human recombinant PRMT9 using biotinylated SF3B2(500 to 519 residu... | 37560786 |
| PRMT5/MEP50 complex | IC50 | = | 9400.0 | nM | 5.03 | Inhibition of N-terminal/C-terminal human recombinant full-length FLAG-tagged PR... | 37560786 |
| Histone-arginine methyltransferase CARM1 | IC50 | = | 22800.0 | nM | 4.64 | Inhibition of N-terminal/C-terminal GST-tagged human recombinant full-length PRM... | 37560786 |
| Protein arginine N-methyltransferase 8 | IC50 | = | 42000.0 | nM | 4.38 | Inhibition of N-terminal/C-terminal His-tagged human recombinant full-length PRM... | 37560786 |
| Protein arginine N-methyltransferase 6 | IC50 | = | 70000.0 | nM | 4.16 | Inhibition of N-terminal/C-terminal GST-tagged human recombinant full-length PRM... | 37560786 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37560786 | 10.1021/acs.jmedchem.3c01030 | Protein arginine N-methyltransferase 9 | 1 |
| 37560786 | 10.1021/acs.jmedchem.3c01030 | Protein arginine N-methyltransferase 1 | 1 |
| 37560786 | 10.1021/acs.jmedchem.3c01030 | Protein arginine N-methyltransferase 3 | 1 |
| 37560786 | 10.1021/acs.jmedchem.3c01030 | Histone-arginine methyltransferase CARM1 | 1 |
| 37560786 | 10.1021/acs.jmedchem.3c01030 | PRMT5/MEP50 complex | 1 |
| 37560786 | 10.1021/acs.jmedchem.3c01030 | Protein arginine N-methyltransferase 6 | 1 |
| 37560786 | 10.1021/acs.jmedchem.3c01030 | Protein arginine N-methyltransferase 7 | 1 |
| 37560786 | 10.1021/acs.jmedchem.3c01030 | Protein arginine N-methyltransferase 8 | 1 |
Data from ChEMBL 36 via Core Engine