Compound Detail
CHEMBL4435508
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COc1nc(N)nc(Nc2cc(S(N)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)n1
Basic Information
| ChEMBL ID | CHEMBL4435508 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAQOPDGRUNKWLM-KRWDZBQOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
593.0
MW (Da)
3.42
ALogP
12
HBA
4
HBD
189.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | IC50 | 9.77 | 9.77 | 0.2 | 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 | = | 0.17 | nM | 9.77 | Inhibition of 0.05 nM DOT1L (2 to 416 residues) (unknown origin) using biotinyla... | 31857842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31857842 | 10.1021/acsmedchemlett.9b00452 | Mus musculus | 7 |
| 31857842 | 10.1021/acsmedchemlett.9b00452 | ADMET | 3 |
| 31857842 | 10.1021/acsmedchemlett.9b00452 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 3 |
| 31857842 | 10.1021/acsmedchemlett.9b00452 | MV4-11 | 2 |
| - | 10.6019/CHEMBL5724709 | HEK-293T | 2 |
| - | 10.6019/CHEMBL5724709 | U2OS | 2 |
| - | 10.6019/CHEMBL5724709 | Fibroblast | 2 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| 31857842 | 10.1021/acsmedchemlett.9b00452 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine