Compound Detail
CHEMBL2170994
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccc(Cl)cc2)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2170994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHOPUUXSVMTKFA-NVQRDWNXSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
494.0
MW (Da)
1.63
ALogP
10
HBA
5
HBD
160.4
PSA (Ų)
0.29
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | Ki | 7.09 | 7.09 | 82.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 21.38 | mL.min-1.g-1 | Homo sapiens |
| CL | 93.33 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
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 | = | 82.0 | nM | 7.09 | Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) usi... | 22924785 |
| Histone-lysine N-methyltransferase, H3 lysine-79 specific | Ki | = | 82.0 | nM | 7.09 | Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine... | 23879463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 3 |
| 22924785 | 10.1021/jm300917h | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 1 |
| 23879463 | 10.1021/jm4007752 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine