Compound Detail
CHEMBL5172325
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Nc1ncnc2c1ncn2[C@H]1O[C@@H](CSCC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5172325 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJUKTBDSGOFHSH-XQUTYLFXSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
-1.44
ALogP
11
HBA
5
HBD
182.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.82
Ki 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Histone-arginine methyltransferase CARM1 CHEMBL5406 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific | Ki | = | 160.0 | nM | 6.8 | Binding affinity to DOT1L (unknown origin) assessed as inhibition constant | 35014841 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of DOT1L (unknown origin) | 35014841 |
| Histone-lysine N-methyltransferase EHMT2 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of G9a (unknown origin) | 35014841 |
| Histone-arginine methyltransferase CARM1 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of PRMT4 (unknown origin) | 35014841 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35014841 | 10.1021/acs.jmedchem.1c01208 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 2 |
| 35014841 | 10.1021/acs.jmedchem.1c01208 | Histone-lysine N-methyltransferase EHMT2 | 1 |
| 35014841 | 10.1021/acs.jmedchem.1c01208 | Histone-arginine methyltransferase CARM1 | 1 |
Data from ChEMBL 36 via Core Engine