Compound Detail
CHEMBL2171170
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CNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)C(C)C)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2171170 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROHQGHWNUHVBHY-HUBRGWSESA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
554.7
MW (Da)
2.71
ALogP
10
HBA
5
HBD
149.7
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.25
Kd 2 meas. best 7.07
Ki 2 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | Ki | 9.12 | 9.11 | 0.8 | 2 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | Kd | 7.07 | 6.945 | 86.0 | 2 |
| MV4-11 CHEMBL613835 | EC50 | 5.25 | 5.25 | 5600.0 | 1 |
| THP-1 CHEMBL614245 | EC50 | 4.96 | 4.96 | 11000.0 | 1 |
| NB-4 CHEMBL614188 | EC50 | 4.11 | 4.11 | 77000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22924785 | 10.1021/jm300917h | MV4-11 | 5 |
| 22924785 | 10.1021/jm300917h | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 3 |
| 22924785 | 10.1021/jm300917h | Unchecked | 3 |
| 22924785 | 10.1021/jm300917h | NB-4 | 1 |
| 22924785 | 10.1021/jm300917h | THP-1 | 1 |
| 22924785 | 10.1021/jm300917h | Histone-lysine N-methyltransferase SUV39H1 | 1 |
| 22924785 | 10.1021/jm300917h | Histone-arginine methyltransferase CARM1 | 1 |
| 22924785 | 10.1021/jm300917h | Protein arginine N-methyltransferase 1 | 1 |
| 23879463 | 10.1021/jm4007752 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 1 |
Data from ChEMBL 36 via Core Engine