Compound Detail
CHEMBL5189462
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N=C(N)NCCCN(CCCN)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL5189462 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALBPVVFHRWZNEG-SDPXSBNPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
-2.45
ALogP
11
HBA
7
HBD
210.5
PSA (Ų)
0.12
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-arginine methyltransferase CARM1 CHEMBL5406 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Protein arginine N-methyltransferase 1 CHEMBL5524 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-arginine methyltransferase CARM1 | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of PRMT4 (unknown origin) | 35014841 |
| Protein arginine N-methyltransferase 1 | IC50 | = | 7200.0 | nM | 5.14 | Inhibition of PRMT1 (unknown origin) | 35014841 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35014841 | 10.1021/acs.jmedchem.1c01208 | Protein arginine N-methyltransferase 1 | 1 |
| 35014841 | 10.1021/acs.jmedchem.1c01208 | Histone-arginine methyltransferase CARM1 | 1 |
Data from ChEMBL 36 via Core Engine