Compound Detail
CHEMBL4567485
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COc1nc(Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)nc(OC)n1
Basic Information
| ChEMBL ID | CHEMBL4567485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKUCSIBYPOHTCH-IBGZPJMESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
607.0
MW (Da)
4.61
ALogP
12
HBA
2
HBD
146.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | IC50 | 9.72 | 9.72 | 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 | = | 0.19 | nM | 9.72 | 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 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 3 |
| 31857842 | 10.1021/acsmedchemlett.9b00452 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine