Compound Detail
CHEMBL3087503
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CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3087503 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHXRYVGFCIUCNP-ABZSKANCSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
538.7
MW (Da)
2.91
ALogP
9
HBA
5
HBD
154.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.96
IC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | Ki | 8.96 | 8.96 | 1.1 | 2 |
| MV4-11 CHEMBL613835 | IC50 | 6.7 | 6.7 | 200.0 | 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 | = | 1.1 | nM | 8.96 | Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine... | 23879463 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific | Ki | = | 1.1 | nM | 8.96 | Inhibition of human recombinant DOT1L (catalytic domain 1 to 472) using [3H]-SAM... | 23795283 |
| MV4-11 | IC50 | = | 200.0 | nM | 6.7 | Induction of histone methylation in human MV4-11 cells assessed as H3K79 methyla... | 23795283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23795283 | 10.1039/c3md00021d | MV4-11 | 2 |
| 23879463 | 10.1021/jm4007752 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 1 |
| 23879463 | 10.1021/jm4007752 | Liver microsome | 1 |
| 23795283 | 10.1039/c3md00021d | Liver microsome | 1 |
| 23795283 | 10.1039/c3md00021d | Histone-lysine N-methyltransferase SUV39H1 | 1 |
| 23795283 | 10.1039/c3md00021d | Histone-arginine methyltransferase CARM1 | 1 |
| 23795283 | 10.1039/c3md00021d | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 1 |
| 23795283 | 10.1039/c3md00021d | Plasma | 1 |
| 23795283 | 10.1039/c3md00021d | Protein arginine N-methyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine