Compound Detail
CHEMBL61824
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CC(SC1c2ccccc2Oc2ccccc21)C(=O)NCCNC(=O)C(C)SC1c2ccccc2Oc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL61824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBXOGBYQKMAAIA-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
596.8
MW (Da)
7.25
ALogP
6
HBA
2
HBD
76.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RmtA CHEMBL1075069 | IC50 | 4.33 | 4.33 | 46200.0 | 1 |
| Protein arginine N-methyltransferase 1 CHEMBL5524 | IC50 | 4.26 | 4.26 | 55400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RmtA | IC50 | = | 46200.0 | nM | 4.33 | Inhibition of Aspergillus nidulans RmtA by TRF assay | 17570663 |
| Protein arginine N-methyltransferase 1 | IC50 | = | 55400.0 | nM | 4.26 | Inhibition of human PRMT1 by TRF assay | 17570663 |
| Protein arginine N-methyltransferase 1 | IC50 | = | 55400.0 | nM | 4.26 | Inhibition of PRMT1 (unknown origin) | 35014841 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17570663 | 10.1016/j.bmcl.2007.05.088 | Protein arginine N-methyltransferase 1 | 2 |
| 17570663 | 10.1016/j.bmcl.2007.05.088 | RmtA | 1 |
| 17570663 | 10.1016/j.bmcl.2007.05.088 | Histone-lysine N-methyltransferase SETD7 | 1 |
| 35014841 | 10.1021/acs.jmedchem.1c01208 | Protein arginine N-methyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine