Compound Detail
CHEMBL4557484
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COc1nc(Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc(Cl)c2F)c2ncccc2F)nc(OC)n1
Basic Information
| ChEMBL ID | CHEMBL4557484 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRRUOTAOJPJOKB-FQEVSTJZSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
563.0
MW (Da)
4.56
ALogP
10
HBA
2
HBD
128.2
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117 | IC50 | 9.23 | 9.23 | 0.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 121605.84 | ng.hr.mL-1 | Mus musculus |
| AUC | 26460.53 | ng.hr.mL-1 | Mus musculus |
| Cmax | 24000.0 | nM | Mus musculus |
| Cmax | 12000.0 | nM | 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 | = | 0.59 | nM | 9.23 | 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 | ADMET | 4 |
| 31857842 | 10.1021/acsmedchemlett.9b00452 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 2 |
| 31857842 | 10.1021/acsmedchemlett.9b00452 | Unchecked | 1 |
| 31857842 | 10.1021/acsmedchemlett.9b00452 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine