Compound Detail
CHEMBL4448208
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CS(=O)(=O)c1ccc(N[C@H](c2ccccn2)c2cccc(Cl)c2F)c(Nc2nccc(C(N)=O)n2)c1
Basic Information
| ChEMBL ID | CHEMBL4448208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYDPLBKTMICGNE-QFIPXVFZSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
527.0
MW (Da)
4.11
ALogP
8
HBA
3
HBD
140.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | IC50 | 8.68 | 8.545 | 2.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 36.0 | % | Rattus norvegicus |
| F | 26.0 | % | Mus musculus |
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 | = | 2.1 | nM | 8.68 | Inhibition of 0.05 nM DOT1L (2 to 416 residues) (unknown origin) using biotinyla... | 31857842 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific | IC50 | = | 3.9 | nM | 8.41 | Inhibition of 0.5 nM DOT1L (2 to 416 residues) (unknown origin) using biotinylat... | 31857842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31857842 | 10.1021/acsmedchemlett.9b00452 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 4 |
| 31857842 | 10.1021/acsmedchemlett.9b00452 | Mus musculus | 3 |
| 31857842 | 10.1021/acsmedchemlett.9b00452 | ADMET | 2 |
| 31857842 | 10.1021/acsmedchemlett.9b00452 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine