Compound Detail
CHEMBL5613785
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N=C(NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Nc1ccccc1Br
Basic Information
| ChEMBL ID | CHEMBL5613785 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVZZYZNFLHFCPI-SCFUHWHPSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
523.4
MW (Da)
1.16
ALogP
10
HBA
6
HBD
167.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-arginine methyltransferase CARM1 CHEMBL5406 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Protein arginine N-methyltransferase 1 CHEMBL5524 | IC50 | 7.79 | 7.79 | 16.4 | 1 |
| Protein arginine N-methyltransferase 5 CHEMBL1795116 | IC50 | 7.74 | 7.74 | 18.2 | 1 |
| Protein arginine N-methyltransferase 6 CHEMBL1275221 | IC50 | 7.52 | 7.52 | 30.5 | 1 |
| Protein arginine N-methyltransferase 8 CHEMBL3108648 | IC50 | 7.49 | 7.49 | 32.1 | 1 |
| Protein arginine N-methyltransferase 3 CHEMBL5891 | IC50 | 6.49 | 6.49 | 321.0 | 1 |
| Protein arginine N-methyltransferase 7 CHEMBL3562175 | IC50 | 6.26 | 6.26 | 555.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-arginine methyltransferase CARM1 | IC50 | = | 5.05 | nM | 8.3 | Inhibition of PRMT4 (unknown origin) | 39361813 |
| Protein arginine N-methyltransferase 1 | IC50 | = | 16.4 | nM | 7.79 | Inhibition of PRMT1 (unknown origin) | 39361813 |
| Protein arginine N-methyltransferase 5 | IC50 | = | 18.2 | nM | 7.74 | Inhibition of PRMT5 (unknown origin) | 39361813 |
| Protein arginine N-methyltransferase 6 | IC50 | = | 30.5 | nM | 7.52 | Inhibition of PRMT6 (unknown origin) | 39361813 |
| Protein arginine N-methyltransferase 8 | IC50 | = | 32.1 | nM | 7.49 | Inhibition of PRMT8 (unknown origin) | 39361813 |
| Protein arginine N-methyltransferase 3 | IC50 | = | 321.0 | nM | 6.49 | Inhibition of PRMT3 (unknown origin) | 39361813 |
| Protein arginine N-methyltransferase 7 | IC50 | = | 555.0 | nM | 6.26 | Inhibition of PRMT7 (unknown origin) | 39361813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39361813 | 10.1021/acs.jmedchem.4c01041 | Protein arginine N-methyltransferase 6 | 1 |
| 39361813 | 10.1021/acs.jmedchem.4c01041 | Protein arginine N-methyltransferase 1 | 1 |
| 39361813 | 10.1021/acs.jmedchem.4c01041 | Protein arginine N-methyltransferase 3 | 1 |
| 39361813 | 10.1021/acs.jmedchem.4c01041 | Histone-arginine methyltransferase CARM1 | 1 |
| 39361813 | 10.1021/acs.jmedchem.4c01041 | Protein arginine N-methyltransferase 5 | 1 |
| 39361813 | 10.1021/acs.jmedchem.4c01041 | Protein arginine N-methyltransferase 7 | 1 |
| 39361813 | 10.1021/acs.jmedchem.4c01041 | Protein arginine N-methyltransferase 8 | 1 |
Data from ChEMBL 36 via Core Engine