Compound Detail
CHEMBL4099771
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Cc1ncccc1-c1c(Cl)sc2ccc(NC(=O)NCC(=O)NCCCN(C)[C@@H]3CCCN(c4ncnc5[nH]ccc45)C3)cc12
Basic Information
| ChEMBL ID | CHEMBL4099771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XASXTBSHBDYHAT-JOCHJYFZSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
646.2
MW (Da)
5.43
ALogP
8
HBA
4
HBD
131.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | IC50 | 8.52 | 8.145 | 3.0 | 2 |
| MV4-11 CHEMBL613835 | IC50 | 8.3 | 8.3 | 5.0 | 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 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of DOT1L in human HeLa cells assessed as reduction in H3K79me2 level ... | 28337327 |
| MV4-11 | IC50 | = | 5.0 | nM | 8.3 | Antiproliferative activity against human MV4-11 cells harboring MLL-AF4 treated ... | 28337327 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific | IC50 | = | 17.0 | nM | 7.77 | Inhibition of DOT1L in human MOLM13 cells assessed as suppression of HoxA9 gene ... | 28337327 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28337327 | 10.1021/acsmedchemlett.6b00519 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 5 |
| 28337327 | 10.1021/acsmedchemlett.6b00519 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine