Compound Detail
CHEMBL2171171
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C=CCNc1ncnc2c1ncn2[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 | CHEMBL2171171 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBFBTAMLGWTKQS-ZYWWQZICSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
580.7
MW (Da)
3.26
ALogP
10
HBA
5
HBD
149.7
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.0
Ki 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| THP-1 CHEMBL614245 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
| MV4-11 CHEMBL613835 | EC50 | 4.95 | 4.95 | 11200.0 | 1 |
| NB-4 CHEMBL614188 | EC50 | 4.5 | 4.5 | 31300.0 | 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 | = | 12.0 | nM | 7.92 | Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) usi... | 22924785 |
| THP-1 | EC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human THP1 cells harboring MLL-AF9 oncogene after 20 days b... | 22924785 |
| MV4-11 | EC50 | = | 11200.0 | nM | 4.95 | Cytotoxicity against human MV4-11 cells harboring MLL-AF4 oncogene after 20 days... | 22924785 |
| NB-4 | EC50 | = | 31300.0 | nM | 4.5 | Cytotoxicity against human NB4 cells harboring wild type MLL oncogene after 20 d... | 22924785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22924785 | 10.1021/jm300917h | Unchecked | 3 |
| 22924785 | 10.1021/jm300917h | NB-4 | 1 |
| 22924785 | 10.1021/jm300917h | THP-1 | 1 |
| 22924785 | 10.1021/jm300917h | MV4-11 | 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 |
| 22924785 | 10.1021/jm300917h | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 1 |
Data from ChEMBL 36 via Core Engine